<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018613</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-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="-4.1822"
                        y3="0.1801"
                        z3="0.0006"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.1641"
                        y3="-0.1767"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.6386"
                        y3="-0.3329"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6527"
                        y3="0.3197"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7922"
                        y3="0.3470"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8064"
                        y3="-0.3592"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.0882"
                        y3="-0.3683"
                        z3="-0.0001"/>
                  <atom elementType="C" id="a8" x3="3.0780" y3="0.3902" z3="0.0001"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.6454"
                        y3="-1.4201"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.6559"
                        y3="1.4072"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.8296"
                        y3="1.4311"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.8552"
                        y3="-1.4420"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.0137"
                        y3="-1.4694"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.9976"
                        y3="1.4901"
                        z3="0.0000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
               </bondArray>
               <formula concise="C 6 H 6 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</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/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:14O1O1C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s4;s5;s6;s7;s8;/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-30105.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=000018613.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000018613</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">16 16 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 3 3 3 4 4 5 5 6 6 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">7 8 4 5 9 6 10 7 11 8 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.2238 1.2251 1.4468 1.3391 1.0872 1.3386 1.0875 1.4803 1.0847 1.476 1.0839 1.1036 1.1028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">4 4 5 3 3 6 3 3 7 4 4 8 1 1 5 2 2 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">5 9 9 6 10 10 7 11 11 8 12 12 5 13 13 6 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">122.6749 117.1696 120.1556 122.7139 116.9798 120.3063 120.5905 122.4898 116.9197 119.0127 123.0554 117.9319 124.4807 120.4944 115.0249 121.9249 121.7435 116.3316</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="20">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">5 5 9 9 4 4 9 9 3 3 10 10 3 3 11 11 4 4 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="20">6 10 6 10 7 11 7 11 8 12 8 12 1 13 1 13 2 14 2 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="20">179.9949 0.0233 -0.0166 -179.9882 179.9855 -0.0055 -0.0027 -179.9936 -179.9627 0.0173 0.008 179.988 179.9556 -0.0148 -0.0529 179.9767 179.9833 -0.0123 0.0023 -179.9933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 1830 NPrTT= 9502 LenC2= 1704 LenP2D= 6330.</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= 92 RedAO= T EigKep= 2.52D-03 NBF= 92</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</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 6 out of a maximum of 61</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="36">0.01027 0.01083 0.01083 0.01469 0.02002 0.02034 0.02192 0.02195 0.02878 0.02900 0.07032 0.13032 0.15770 0.16000 0.16000 0.16001 0.16006 0.21188 0.21554 0.22000 0.22000 0.22002 0.22639 0.30658 0.31311 0.33337 0.34458 0.34906 0.35122 0.35310 0.35482 0.38389 0.57319 0.59872 0.78531 0.93427</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-2.84598544D-05 EMin= 1.02661908D-02</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00282704 0.00001351 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001575 0.00000923 0.00000923</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="51">2.38525 2.38540 2.74185 2.60090 2.08163 2.60056 2.08169 2.78442 2.07602 2.78407 2.07631 2.11841 2.11844 2.16270 2.04608 2.07441 2.16281 2.04615 2.07422 2.11710 2.12413 2.04195 2.11754 2.12423 2.04141 2.16204 2.11434 2.00670 2.16267 2.11416 2.00635 3.14158 0.00006 -0.00015 3.14152 3.14120 -0.00017 -0.00026 3.14156 -3.14149 0.00007 0.00003 3.14159 3.13362 0.00806 -0.00819 -3.13375 -3.14091 -0.00067 0.00071 3.14096</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="51">0.00005 -0.00006 -0.00008 -0.00010 -0.00036 0.00006 -0.00037 -0.00034 -0.00037 -0.00025 -0.00045 -0.00057 -0.00056 0.00005 0.00001 -0.00006 0.00003 0.00000 -0.00003 0.00031 -0.00018 -0.00013 0.00023 -0.00018 -0.00005 0.00012 -0.00033 0.00023 -0.00002 -0.00029 0.00031 0.00000 -0.00001 0.00002 0.00001 0.00007 0.00004 0.00005 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00055 -0.00057 0.00058 -0.00054 -0.00005 0.00005 -0.00006 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="51">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="51">0.00044 0.00022 -0.00043 -0.00003 -0.00128 0.00034 -0.00133 -0.00152 -0.00130 -0.00119 -0.00159 -0.00222 -0.00217 0.00031 0.00027 -0.00058 0.00020 0.00020 -0.00040 0.00192 -0.00127 -0.00065 0.00155 -0.00143 -0.00012 0.00061 -0.00274 0.00236 -0.00013 -0.00251 0.00264 0.00001 -0.00006 0.00014 0.00007 0.00039 0.00017 0.00025 0.00003 -0.00011 -0.00008 -0.00004 -0.00001 0.00800 -0.00809 0.00821 -0.00788 -0.00100 0.00100 -0.00104 0.00096</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="51">0.00044 0.00022 -0.00043 -0.00003 -0.00128 0.00034 -0.00133 -0.00152 -0.00130 -0.00119 -0.00159 -0.00222 -0.00217 0.00031 0.00027 -0.00058 0.00020 0.00020 -0.00040 0.00192 -0.00127 -0.00065 0.00155 -0.00143 -0.00012 0.00057 -0.00278 0.00232 -0.00013 -0.00251 0.00264 0.00001 -0.00006 0.00014 0.00007 0.00039 0.00017 0.00025 0.00003 -0.00011 -0.00008 -0.00004 -0.00001 0.00800 -0.00809 0.00821 -0.00788 -0.00100 0.00100 -0.00104 0.00096</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="51">2.38570 2.38562 2.74142 2.60087 2.08035 2.60089 2.08036 2.78290 2.07472 2.78288 2.07471 2.11619 2.11627 2.16301 2.04635 2.07383 2.16301 2.04635 2.07382 2.11902 2.12286 2.04130 2.11909 2.12280 2.04130 2.16261 2.11156 2.00901 2.16254 2.11165 2.00900 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14158 -3.14157 -0.00003 0.00002 3.14156 3.14127 0.00033 -0.00033 -3.14126</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">0.000581 0.000255 0.008080 0.002826</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.423265e-05</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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 3 3 3 4 4 5 5 6 6 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">7 8 4 5 9 6 10 7 11 8 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.2622 1.2623 1.4509 1.3763 1.1016 1.3762 1.1016 1.4734 1.0986 1.4733 1.0987 1.121 1.121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0005|-DE/DX =   -0.0006|-DE/DX =   -0.0006</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">4 4 5 3 3 6 3 3 7 4 4 8 1 1 5 2 2 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">5 9 9 6 10 10 7 11 11 8 12 12 5 13 13 6 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">123.9134 117.2316 118.855 123.9201 117.2358 118.8441 121.3009 121.7039 116.9953 121.3264 121.7092 116.9645 123.8756 121.1427 114.9752 123.9116 121.1327 114.9556</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">5 5 9 9 4 4 9 9 3 3 10 10 3 3 11 11 4 4 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="19">6 10 6 10 7 11 7 11 8 12 8 12 1 13 1 13 2 14 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="19">179.9992 0.0034 -0.0085 179.9957 179.9775 -0.0095 -0.0148 -180.0017 180.0059 0.0041 0.0017 179.9999 -180.4569 0.4621 -0.4694 180.4496 180.039 -0.0381 0.0407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =   -0.0006|-DE/DX =    0.0006|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001</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="-4.1822"
                                 y3="0.1801"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.1641"
                                 y3="-0.1767"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.6386"
                                 y3="-0.3329"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.6527"
                                 y3="0.3197"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7922"
                                 y3="0.3470"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.8064"
                                 y3="-0.3592"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.0882"
                                 y3="-0.3683"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="3.0780" y3="0.3902" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.6454"
                                 y3="-1.4201"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.6559"
                                 y3="1.4072"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.8296"
                                 y3="1.4311"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.8552"
                                 y3="-1.4420"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.0137"
                                 y3="-1.4694"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.9976"
                                 y3="1.4901"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.063</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:14O1O1C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 8.353923 0.000000 3.580541 4.805239 0.000000 4.836915 3.546314 1.446839 0.000000 2.395821 5.979279 1.339051 2.445052 0.000000 6.012834 2.364753 2.445141 1.338630 3.667239 0.000000 1.223756 7.254831 2.449856 3.803640 1.480294 4.894608 0.000000 7.263239 1.225149 3.786290 2.426325 4.870392 1.475997 6.212676 0.000000 3.881958 4.967629 1.087221 2.170707 2.106607 2.671485 2.659616 4.140156 0.000000 4.991291 3.849183 2.168797 1.087505 2.667811 2.108037 4.143753 2.626948 3.112396 0.000000 2.664532 6.205599 2.128421 2.719747 1.084745 4.052860 2.195886 5.016773 3.087341 2.485615 0.000000 6.251512 2.632870 2.729311 2.132978 4.062517 1.083899 5.058659 2.202770 2.500696 3.091320 4.672521 0.000000 2.021446 7.293277 2.633008 4.079628 2.188920 4.946302 1.103617 6.369217 2.368813 4.662702 3.132889 4.868977 0.000000 7.298331 2.034440 4.067589 2.620762 4.924313 2.199743 6.363223 1.102835 4.662694 2.343167 4.827561 3.146790 6.700326 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">22.3381293 0.5622469 0.5484427</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="24">-9.95492 -9.94090 -9.94061 -0.98823 -0.98778 -0.79551 -0.74022 -0.64023 -0.55981 -0.55224 -0.53210 -0.47356 -0.44673 -0.42666 -0.39155 -0.38479 -0.38004 -0.37679 -0.37281 -0.36099 -0.32914 -0.25665 -0.22346 -0.21890</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="63">-0.14577 -0.07639 -0.01628 0.00163 0.07134 0.08512 0.09617 0.10928 0.12161 0.15424 0.16620 0.18881 0.22772 0.22775 0.25138 0.26324 0.26623 0.27445 0.29181 0.29854 0.29990 0.33462 0.33825 0.35984 0.39200 0.39383 0.40320 0.41480 0.42429 0.45367 0.46730 0.49885 0.53822 0.56853 0.58967 0.66090 0.69180 0.70250 0.71234 0.75009 0.78697 0.79328 0.81190 0.84422 0.84952 0.90269 0.90827 1.09817 1.15920 1.23187 1.26878 1.30659 1.30893 1.63926 1.64502 22.26132 22.41648 22.45651 22.51615 22.66855 22.71834 41.50786 41.50920</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="92">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="92">O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="92">-18.77820 -18.77738 -9.99871 -9.99869 -9.95533 -9.95492 -9.94090 -9.94061 -0.98823 -0.98778 -0.79551 -0.74022 -0.64023 -0.55981 -0.55224 -0.53210 -0.47356 -0.44673 -0.42666 -0.39155 -0.38479 -0.38004 -0.37679 -0.37281 -0.36099 -0.32914 -0.25665 -0.22346 -0.21890 -0.14577 -0.07639 -0.01628 0.00163 0.07134 0.08512 0.09617 0.10928 0.12161 0.15424 0.16620 0.18881 0.22772 0.22775 0.25138 0.26324 0.26623 0.27445 0.29181 0.29854 0.29990 0.33462 0.33825 0.35984 0.39200 0.39383 0.40320 0.41480 0.42429 0.45367 0.46730 0.49885 0.53822 0.56853 0.58967 0.66090 0.69180 0.70250 0.71234 0.75009 0.78697 0.79328 0.81190 0.84422 0.84952 0.90269 0.90827 1.09817 1.15920 1.23187 1.26878 1.30659 1.30893 1.63926 1.64502 22.26132 22.41648 22.45651 22.51615 22.66855 22.71834 41.50786 41.50920</array>
                     <matrix cols="92"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0635</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.5361 -40.2580 -47.5860</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7349 0.0013 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-26.4094 16.8687 9.5407 6.7349 0.0013 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.7597 -0.0093 0.0030 0.4907 0.1543 -0.0457 -0.0025 0.0140 -0.0016 0.0035</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3089.3165 -102.8431 -47.4666 86.6587 0.0018 -4.7716 -0.0006 -0.0034 0.0023 -355.5244 -352.5143 -28.9673 -0.0028 0.0004 -3.5880</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="-4.257502"
                                 y3="0.191687"
                                 z3="0.004126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.260555"
                                 y3="-0.192129"
                                 z3="0.001025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.646289"
                                 y3="-0.327008"
                                 z3="-0.001591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.649093"
                                 y3="0.326578"
                                 z3="-0.000549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.846393"
                                 y3="0.346826"
                                 z3="-0.002128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.849118"
                                 y3="-0.347027"
                                 z3="0.000004">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.133066"
                                 y3="0.375466"
                                 z3="0.001191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.6551"
                                 y3="-1.428523"
                                 z3="-0.002097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.657986"
                                 y3="1.428124"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.892216"
                                 y3="1.444451"
                                 z3="-0.001635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.895177"
                                 y3="-1.444796"
                                 z3="-0.000388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.044074"
                                 y3="-1.49385"
                                 z3="0.003826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.04684"
                                 y3="1.493176"
                                 z3="0.000916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.063</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:14O1O1C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 8.526700 0.000000 3.648278 4.908698 0.000000 4.908450 3.648523 1.450927 0.000000 2.416102 6.130685 1.376337 2.495569 0.000000 6.130337 2.416407 2.495488 1.376156 3.760085 0.000000 1.262221 7.393109 2.484460 3.844138 1.473450 4.979467 0.000000 7.392853 1.262298 3.844086 2.484455 4.979542 1.473268 6.308269 0.000000 3.949990 5.068761 1.101551 2.186619 2.138001 2.727773 2.689584 4.195782 0.000000 5.068611 3.950155 2.186693 1.101582 2.727843 2.137746 4.195991 2.689630 3.143984 0.000000 2.676570 6.366710 2.165733 2.776309 1.098581 4.148130 2.201692 5.137723 3.128009 2.550255 0.000000 6.366597 2.676600 2.776419 2.165754 4.148405 1.098734 5.137800 2.201300 2.550329 3.127988 4.763622 0.000000 2.076883 7.419710 2.666632 4.117458 2.196034 5.025788 1.121016 6.453790 2.389875 4.716270 3.156013 4.939497 0.000000 7.419386 2.076862 4.117314 2.666485 5.025720 2.195652 6.453765 1.121031 4.716004 2.389740 4.939297 3.155631 6.783920 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">22.1393734 0.5408255 0.5279297</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= 89 90 90 90 90 MxSgAt= 14 MxSgA2= 14.</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 1830 NPrTT= 9502 LenC2= 1694 LenP2D= 6282.</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= 92 RedAO= T EigKep= 2.59D-03 NBF= 92</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</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= 89 89 89 89 89 MxSgAt= 14 MxSgA2= 14.</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">-381.985597416074</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.025783004659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040185588585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.093456683446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067673678788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.815075826410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.278380857036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.112612913596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297537087186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.135883813359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023270899763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.136001028823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117215464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.136008453254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007424431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.136014491985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006038731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.136079735015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065243030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.136079735026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.136079750613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.136079755802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.136079757841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.136079757868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.136079757869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.136079757873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-382.136079758</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">3.808974147091e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.488632676129e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.277045738773e+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=10113197.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45074 IEndB=       45074 NGot=   402653184 MDV=   393455330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   393455330 LenY=   393446425</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=   4278 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">2.34248897e-02 8.61532071e-03 -8.58645105e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">8 8 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047716907 0.025383877 0.000003459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050896492 -0.019992146 0.000023910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025400522 -0.005269843 -0.000039916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029260180 0.003514984 0.000042754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033595594 0.004372303 -0.000027054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027681161 0.003110422 0.000007621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041015595 -0.011741410 0.000042078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036246038 0.001245210 -0.000029996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000642804 -0.008810425 0.000003200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000878237 0.008445586 -0.000009823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000445358 0.008752330 0.000004967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001495709 -0.008390935 -0.000000874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003837631 -0.011744144 -0.000017477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003298464 0.011124191 -0.000002848</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050896492</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017660079</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">-382.144197055848</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197053433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197057745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197059207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197059326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197059345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197059346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197059350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-382.144197059</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.803283238538e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.477749538421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.226039477256e+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=10113197.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45074 IEndB=       45074 NGot=   402653184 MDV=   393455330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   393455330 LenY=   393446425</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=   4278 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="92">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="92">O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="92">-18.780929 -18.780921 -10.003792 -10.003760 -9.966126 -9.965925 -9.951265 -9.951243 -0.968312 -0.968247 -0.790451 -0.736932 -0.647255 -0.563801 -0.549851 -0.529807 -0.468640 -0.447593 -0.424014 -0.391118 -0.377909 -0.376847 -0.370180 -0.368471 -0.362768 -0.324868 -0.255576 -0.225027 -0.221392 -0.157557 -0.086287 -0.024736 -0.003940 0.066934 0.080297 0.088355 0.103112 0.118435 0.142173 0.150715 0.185852 0.210557 0.227735 0.251016 0.255818 0.261451 0.276049 0.283153 0.294057 0.299830 0.324688 0.336942 0.357219 0.383634 0.391541 0.399876 0.410960 0.415213 0.429462 0.440800 0.461493 0.511695 0.560504 0.571540 0.626103 0.688686 0.705560 0.707291 0.750669 0.782278 0.782824 0.802426 0.832610 0.845699 0.884112 0.897354 1.078976 1.150014 1.214624 1.249016 1.293791 1.312422 1.639799 1.643064 22.249895 22.401155 22.445960 22.514106 22.645374 22.693604 41.503446 41.504181</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="92">29.117516 29.117519 15.956325 15.956959 15.956502 15.954463 15.954431 15.954537 2.672899 2.673042 1.570550 1.641744 1.707200 1.855610 1.079814 1.307041 1.190733 1.633085 1.406672 1.659652 1.333085 1.960036 2.183153 1.557912 1.229430 1.446610 1.530616 2.274484 2.282542 1.768371 1.958457 1.797507 1.330531 1.197483 1.046800 1.237976 1.299201 1.114276 1.477821 1.775401 1.476012 1.970474 1.233909 1.335425 1.192965 1.081273 1.034201 1.264246 1.590118 1.284701 2.544154 1.606366 1.612395 1.968568 1.432836 1.492597 1.437424 1.622521 2.827267 2.076700 3.238091 2.838717 2.379762 2.598474 2.705107 2.672735 2.439678 2.575339 2.315715 2.644358 2.935804 2.939078 2.374628 2.865934 2.987762 3.010458 2.750862 2.614332 2.744926 2.688087 2.710857 2.695302 5.049750 5.056585 57.409660 57.408242 57.400642 57.386419 57.397217 57.389420 105.845087 105.845113</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.803283238538D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT223.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T06:42:10.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.165286 -0.167761 -0.164985 -0.162458 -0.233684 -0.237237 -0.123858 -0.123889 0.246775 0.245191 0.269673 0.275548 0.168325 0.173647</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="24">-9.96593 -9.95127 -9.95124 -0.96831 -0.96825 -0.79045 -0.73693 -0.64725 -0.56380 -0.54985 -0.52981 -0.46864 -0.44759 -0.42401 -0.39112 -0.37791 -0.37685 -0.37018 -0.36847 -0.36277 -0.32487 -0.25558 -0.22503 -0.22139</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="63">-0.15756 -0.08629 -0.02474 -0.00394 0.06693 0.08030 0.08835 0.10311 0.11843 0.14217 0.15072 0.18585 0.21056 0.22774 0.25102 0.25582 0.26145 0.27605 0.28315 0.29406 0.29983 0.32469 0.33694 0.35722 0.38363 0.39154 0.39988 0.41096 0.41521 0.42946 0.44080 0.46149 0.51169 0.56050 0.57154 0.62610 0.68869 0.70556 0.70729 0.75067 0.78228 0.78282 0.80243 0.83261 0.84570 0.88411 0.89735 1.07898 1.15001 1.21462 1.24902 1.29379 1.31242 1.63980 1.64306 22.24989 22.40116 22.44596 22.51411 22.64537 22.69360 41.50345 41.50418</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="92">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="92">O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="92">-18.78093 -18.78092 -10.00379 -10.00376 -9.96613 -9.96593 -9.95127 -9.95124 -0.96831 -0.96825 -0.79045 -0.73693 -0.64725 -0.56380 -0.54985 -0.52981 -0.46864 -0.44759 -0.42401 -0.39112 -0.37791 -0.37685 -0.37018 -0.36847 -0.36277 -0.32487 -0.25558 -0.22503 -0.22139 -0.15756 -0.08629 -0.02474 -0.00394 0.06693 0.08030 0.08835 0.10311 0.11843 0.14217 0.15072 0.18585 0.21056 0.22774 0.25102 0.25582 0.26145 0.27605 0.28315 0.29406 0.29983 0.32469 0.33694 0.35722 0.38363 0.39154 0.39988 0.41096 0.41521 0.42946 0.44080 0.46149 0.51169 0.56050 0.57154 0.62610 0.68869 0.70556 0.70729 0.75067 0.78228 0.78282 0.80243 0.83261 0.84570 0.88411 0.89735 1.07898 1.15001 1.21462 1.24902 1.29379 1.31242 1.63980 1.64306 22.24989 22.40116 22.44596 22.51411 22.64537 22.69360 41.50345 41.50418</array>
                        <matrix cols="92"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-382.1441971</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.746E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.94E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-20.6833029,13.2029629,7.48034,5.0750464,0.0225941,-0.0020044</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H6O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0008184 -0.0001942 -0.0031626</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="-4.25750161"
                        y3="0.19168738"
                        z3="0.00412586">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000135138 -0.000139414 -0.000568659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005745 0.000125995 0.000053898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000109783 -0.000053782 -0.000050146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000214291 0.000186181 0.000089817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000293186 -0.000152751 -0.000519920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000447883 -0.000209622 0.000037645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000674222 -0.000127750 0.001673264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000539772 0.000298744 -0.000160457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000032129 0.000358521 -0.000021315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014594 -0.000372239 0.000001598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000037957 -0.000363735 -0.000008964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000081571 0.000447483 0.000003621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000305310 0.000540787 -0.000581411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000322704 -0.000538418 0.000051030</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.26055489"
                        y3="-0.192129"
                        z3="0.00102518"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.64628885"
                        y3="-0.32700782"
                        z3="-0.00159134"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.64909276"
                        y3="0.32657828"
                        z3="-0.00054919"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.84639321"
                        y3="0.34682645"
                        z3="-0.00212845"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.84911824"
                        y3="-0.34702737"
                        z3="0.00000377"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.13026159"
                        y3="-0.37617701"
                        z3="-0.00368201"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.13306578"
                        y3="0.37546602"
                        z3="0.00119103"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.65509969"
                        y3="-1.42852314"
                        z3="-0.00209677"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.65798609"
                        y3="1.42812443"
                        z3="-0.00011735"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.89221597"
                        y3="1.44445108"
                        z3="-0.0016352"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.89517731"
                        y3="-1.44479551"
                        z3="-0.00038801"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.04407418"
                        y3="-1.49384974"
                        z3="0.00382639"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.04684003"
                        y3="1.49317596"
                        z3="0.00091608"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:14O1O1C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s4;s5;s6;s7;s8;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018613</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-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">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H6O2)]</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="-4.2575"
                        y3="0.19169"
                        z3="0.00413"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.26056"
                        y3="-0.19213"
                        z3="0.00103"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.64629"
                        y3="-0.32701"
                        z3="-0.00159"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.64909"
                        y3="0.32658"
                        z3="-0.00055"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.84639"
                        y3="0.34683"
                        z3="-0.00213"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.84912"
                        y3="-0.34703"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.13026"
                        y3="-0.37618"
                        z3="-0.00368"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.13307"
                        y3="0.37547"
                        z3="0.00119"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.6551"
                        y3="-1.42852"
                        z3="-0.0021"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.65799"
                        y3="1.42812"
                        z3="-0.00012"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.89222"
                        y3="1.44445"
                        z3="-0.00164"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.89518"
                        y3="-1.4448"
                        z3="-0.00039"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.04407"
                        y3="-1.49385"
                        z3="0.00383"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.04684"
                        y3="1.49318"
                        z3="0.00092"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
               </bondArray>
               <formula concise="C 6 H 6 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</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/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:14O1O1C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s4;s5;s6;s7;s8;/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-24702.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=000018613-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">000018613</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">16 16 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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">0.001673 0.000394 0.008371 0.003280</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.368229e-05</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">292.6730687310</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">29</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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="-4.257502"
                                 y3="0.191687"
                                 z3="0.004126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.260555"
                                 y3="-0.192129"
                                 z3="0.001025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.646289"
                                 y3="-0.327008"
                                 z3="-0.001591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.649093"
                                 y3="0.326578"
                                 z3="-0.000549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.846393"
                                 y3="0.346826"
                                 z3="-0.002128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.849118"
                                 y3="-0.347027"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.130262"
                                 y3="-0.376177"
                                 z3="-0.003682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.133066"
                                 y3="0.375466"
                                 z3="0.001191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.6551"
                                 y3="-1.428523"
                                 z3="-0.002097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.657986"
                                 y3="1.428124"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.892216"
                                 y3="1.444451"
                                 z3="-0.001635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.895177"
                                 y3="-1.444796"
                                 z3="-0.000388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.044074"
                                 y3="-1.49385"
                                 z3="0.003826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.04684"
                                 y3="1.493176"
                                 z3="0.000916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.063</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:14O1O1C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 8.526700 0.000000 3.648279 4.908698 0.000000 4.908451 3.648523 1.450927 0.000000 2.416103 6.130685 1.376336 2.495569 0.000000 6.130337 2.416407 2.495488 1.376156 3.760085 0.000000 1.262220 7.393110 2.484460 3.844138 1.473450 4.979467 0.000000 7.392853 1.262298 3.844087 2.484455 4.979542 1.473268 6.308270 0.000000 3.949990 5.068762 1.101550 2.186619 2.138000 2.727773 2.689584 4.195782 0.000000 5.068611 3.950155 2.186692 1.101582 2.727842 2.137746 4.195991 2.689630 3.143983 0.000000 2.676570 6.366710 2.165733 2.776309 1.098581 4.148129 2.201692 5.137723 3.128008 2.550255 0.000000 6.366597 2.676600 2.776419 2.165754 4.148404 1.098735 5.137801 2.201301 2.550329 3.127988 4.763622 0.000000 2.076883 7.419710 2.666631 4.117458 2.196034 5.025788 1.121016 6.453790 2.389874 4.716269 3.156013 4.939496 0.000000 7.419386 2.076862 4.117314 2.666485 5.025720 2.195652 6.453766 1.121031 4.716004 2.389740 4.939297 3.155631 6.783920 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H6O2</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="4.258336"
                                 y3="-0.204745"
                                 z3="0.004065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.258526"
                                 y3="0.204736"
                                 z3="0.001046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.648702"
                                 y3="0.324831"
                                 z3="-0.001417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.648643"
                                 y3="-0.324849"
                                 z3="-0.000764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.846771"
                                 y3="-0.352615"
                                 z3="-0.002315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.846633"
                                 y3="0.352368"
                                 z3="0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.132812"
                                 y3="0.366517"
                                 z3="-0.00344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.132752"
                                 y3="-0.366253"
                                 z3="0.000909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.660832"
                                 y3="1.426315"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.660855"
                                 y3="-1.426363"
                                 z3="-0.000955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.889286"
                                 y3="-1.450373"
                                 z3="-0.002441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.889384"
                                 y3="1.450271"
                                 z3="0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.049992"
                                 y3="1.48444"
                                 z3="0.004698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.049894"
                                 y3="-1.484218"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.063</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:14O1O1C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">22.1393826 0.5408254 0.5279297</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= 1830 NPrTT= 9502 LenC2= 1694 LenP2D= 6282.</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= 92 RedAO= T EigKep= 2.59D-03 NBF= 92</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</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= 89 89 89 89 89 MxSgAt= 14 MxSgA2= 14.</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">-381.998141951663</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.030157332338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032015380675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.103281382047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073124049710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.790038394566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.313242987482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.117490734211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.327452339646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.142814491160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025323756949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144062023855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001247532694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144139890723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077866868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144147823135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007932413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144148538766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000715631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197304468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048765702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197320740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197306275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197324696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197324829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197324844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197324852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-382.144197324855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-382.144197325</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.803283229419e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.477749532576e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.226039435777e+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=10113349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45226 IEndB=       45226 NGot=   939524096 MDV=   930326090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   930326090 LenY=   930317185</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=   4278 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=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 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=11111111111111</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= 939523860 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=10090346.</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= 4278 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 4.06D-15 2.22D-09 XBig12= 1.25D+03 3.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 4.06D-15 2.22D-09 XBig12= 2.41D+02 3.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 4.06D-15 2.22D-09 XBig12= 9.56D-01 1.71D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 4.06D-15 2.22D-09 XBig12= 1.36D-03 7.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 4.06D-15 2.22D-09 XBig12= 9.25D-08 4.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 4.06D-15 2.22D-09 XBig12= 2.28D-12 3.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.06D-15 2.22D-09 XBig12= 3.73D-16 4.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 204 with 45 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 94.38 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">196.534 -10.823 58.177 -0.007 0.001 28.414</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">554.196 -83.291 108.164 0.093 -0.034 39.373</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">PT197.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T06:43:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="29">-18.78093 -18.78092 -10.00379 -10.00376 -9.96613 -9.96593 -9.95127 -9.95124 -0.96831 -0.96825 -0.79045 -0.73693 -0.64725 -0.56380 -0.54985 -0.52981 -0.46864 -0.44759 -0.42401 -0.39112 -0.37791 -0.37685 -0.37018 -0.36847 -0.36277 -0.32487 -0.25558 -0.22503 -0.22139</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="63">-0.15756 -0.08629 -0.02474 -0.00394 0.06693 0.08030 0.08835 0.10311 0.11843 0.14217 0.15071 0.18585 0.21056 0.22773 0.25102 0.25582 0.26145 0.27605 0.28315 0.29406 0.29983 0.32469 0.33694 0.35722 0.38363 0.39154 0.39988 0.41096 0.41521 0.42946 0.44080 0.46149 0.51170 0.56050 0.57154 0.62610 0.68869 0.70556 0.70729 0.75067 0.78228 0.78282 0.80243 0.83261 0.84570 0.88411 0.89735 1.07898 1.15001 1.21462 1.24902 1.29379 1.31242 1.63980 1.64306 22.24989 22.40116 22.44596 22.51411 22.64537 22.69360 41.50345 41.50418</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">-0.191125 -0.191168 -0.158871 -0.158777 -0.212417 -0.212310 -0.107360 -0.107368 0.237989 0.237967 0.263942 0.263845 0.167869 0.167784</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.191125 -0.191168 0.079118 0.079189 0.051525 0.051535 0.060509 0.060416</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">8.18732703e-04 1.93157181e-04 -3.16277329e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.96534009e+02 -1.08231152e+01 5.81770425e+01 -6.87387446e-03 9.76289771e-04 2.84142968e+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">-0.0009 -0.0007 -0.0006 4.7574 7.7814 54.9454 61.5381 87.6633 146.9912</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">A|A|A|A|A|A|A|A|A|A|A|A|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="36">61.5350 87.6633 146.9675 204.2918 231.1661 247.5130 323.4183 384.0038 431.4470 574.1109 596.6309 825.0834 902.6081 960.7391 979.0836 987.9004 1023.8730 1098.3270 1135.0593 1180.6178 1197.9083 1271.1398 1286.4802 1291.4368 1377.2822 1388.0263 1565.6721 1598.4067 1615.6072 1632.4906 2867.6583 2868.8922 3081.5836 3093.2452 3125.5748 3127.0464</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">9.5790 7.0284 5.8091 1.9314 5.0515 3.1663 8.8650 2.2338 3.8351 5.4691 3.5086 1.3106 1.7018 1.2141 1.8231 1.7614 1.0958 3.7419 3.8428 2.3656 1.1954 1.8997 1.2686 1.3450 1.2144 1.2857 8.5153 6.1600 5.1199 5.4187 1.0853 1.0857 1.0917 1.0908 1.0921 1.0919</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0214 0.0318 0.0739 0.0475 0.1590 0.1143 0.5463 0.1941 0.4206 1.0621 0.7359 0.5257 0.8169 0.6602 1.0297 1.0128 0.6768 2.6595 2.9170 1.9427 1.0107 1.8085 1.2371 1.3217 1.3572 1.4594 12.2984 9.2727 7.8738 8.5083 5.2583 5.2649 6.1081 6.1491 6.2860 6.2905</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">10.9866 14.0735 0.0004 15.0353 0.0003 3.9888 0.0002 0.0001 27.2253 11.8221 0.0001 6.3825 0.0014 0.0016 2.3289 0.0008 123.1428 264.1349 0.0052 0.0006 16.9796 0.0001 0.0000 0.0886 20.3024 0.0022 104.2695 0.0082 487.1385 0.0976 215.1614 1.0752 0.0030 15.5707 5.7408 7.9885</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">8 8 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.00 0.00 0.41 0.00 0.00 0.41 0.00 0.00 -0.35 0.00 0.00 -0.35 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.38 0.00 0.00 -0.38 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.10 0.00 0.00 -0.10 0.05 0.32 0.00 0.05 0.32 0.00 -0.02 -0.30 0.00 -0.02 -0.30 0.00 0.05 -0.17 0.00 0.05 -0.17 0.00 -0.08 0.07 0.00 -0.08 0.07 0.00 -0.08 -0.29 0.00 -0.08 -0.29 0.00 0.21 -0.16 0.00 0.21 -0.16 0.00 -0.32 0.05 0.00 -0.32 0.06 0.00 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.34 0.00 0.00 -0.34 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.46 0.00 0.00 -0.46 0.00 0.00 0.29 0.00 0.00 -0.29 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.31 0.00 0.00 0.31 0.00 0.00 -0.59 0.00 0.00 -0.60 -0.05 -0.19 0.00 0.05 0.19 0.00 -0.07 0.15 0.00 0.07 -0.15 0.00 0.01 0.29 0.00 -0.01 -0.29 0.00 0.09 0.12 0.00 -0.09 -0.12 0.00 -0.29 0.15 0.00 0.29 -0.15 0.00 0.03 0.29 0.00 -0.03 -0.29 0.00 0.35 0.13 0.00 -0.35 -0.13 0.00 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.43 0.00 0.00 0.43 0.00 0.00 -0.46 0.00 0.00 -0.46 0.00 0.00 -0.10 0.00 0.00 -0.10 0.38 0.01 0.00 -0.38 -0.01 0.00 0.09 -0.05 0.00 -0.09 0.05 0.00 0.20 0.02 0.00 -0.20 -0.02 0.00 0.34 -0.02 0.00 -0.34 0.02 0.00 0.11 -0.05 0.00 -0.11 0.05 0.00 0.23 0.01 -0.01 -0.23 -0.01 0.00 0.36 -0.02 0.00 -0.36 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.49 0.00 0.00 -0.49 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.45 0.00 0.00 0.45 0.08 0.11 0.00 0.08 0.11 0.00 0.08 0.19 0.00 0.08 0.19 0.00 -0.09 -0.14 0.00 -0.09 -0.14 0.00 -0.06 -0.18 0.00 -0.06 -0.18 0.00 0.29 0.18 0.00 0.29 0.18 0.00 -0.37 -0.14 0.00 -0.37 -0.14 0.00 -0.26 -0.19 0.00 -0.26 -0.19 0.00 0.24 0.03 0.00 0.24 0.03 0.00 -0.27 -0.04 0.00 -0.27 -0.04 0.00 -0.13 0.09 0.00 -0.13 0.09 0.00 0.13 -0.09 0.00 0.13 -0.09 0.00 -0.46 -0.04 0.00 -0.46 -0.04 0.00 -0.26 0.08 0.00 -0.26 0.08 0.00 0.16 -0.09 0.00 0.16 -0.09 0.00 0.12 0.06 0.00 -0.12 -0.06 0.00 -0.09 0.16 0.00 0.09 -0.16 0.00 -0.15 0.05 0.00 0.15 -0.05 0.00 -0.01 -0.17 0.00 0.01 0.17 0.00 -0.26 0.16 0.00 0.26 -0.16 0.00 -0.52 0.03 0.00 0.51 -0.03 0.00 -0.09 -0.17 0.00 0.09 0.17 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.42 0.00 0.00 0.42 0.00 0.00 -0.47 0.00 0.00 -0.47 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.28 0.00 0.00 0.28 0.00 0.00 0.51 0.00 0.00 -0.51 0.00 0.00 0.35 0.00 0.00 -0.36 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.47 0.00 0.00 -0.46 0.00 0.00 0.51 0.00 0.00 -0.50 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.30 0.00 0.00 0.31 0.00 0.00 -0.61 0.00 0.00 -0.61 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.36 0.00 0.00 -0.35 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.58 0.00 0.00 -0.59 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 -0.41 0.00 0.00 -0.41 0.00 0.00 -0.16 0.00 0.00 -0.16 -0.02 0.03 0.00 -0.02 0.03 0.00 0.07 -0.04 0.00 0.07 -0.04 0.00 0.14 0.20 0.00 0.14 0.20 0.00 -0.12 -0.20 0.00 -0.12 -0.20 0.00 -0.45 -0.04 0.00 -0.45 -0.04 0.00 0.01 0.21 0.00 0.01 0.21 0.00 -0.27 -0.22 0.00 -0.27 -0.22 0.00 -0.03 0.03 0.00 0.03 -0.03 0.00 0.10 0.09 0.00 -0.10 -0.09 0.00 0.20 0.13 0.00 -0.20 -0.13 0.00 -0.11 -0.19 0.00 0.12 0.20 0.00 0.05 0.10 0.00 -0.05 -0.10 0.00 0.45 0.15 0.00 -0.44 -0.15 0.00 -0.30 -0.22 0.00 0.30 0.22 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.15 0.16 0.00 -0.15 -0.16 0.00 0.04 -0.06 0.00 -0.04 0.06 0.00 0.05 0.06 0.00 -0.04 -0.06 0.00 0.43 0.17 0.00 -0.43 -0.17 0.00 -0.47 -0.07 0.00 0.45 0.07 0.00 -0.04 0.06 0.00 0.04 -0.06 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.06 -0.02 0.00 0.06 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 0.04 0.05 0.00 0.04 0.05 0.00 -0.32 -0.02 0.00 -0.31 -0.02 0.00 -0.62 -0.04 0.00 -0.62 -0.04 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.02 0.15 0.00 0.02 -0.15 0.00 -0.03 -0.13 0.00 0.03 0.12 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 -0.22 0.16 0.00 0.22 -0.15 0.00 0.61 -0.12 0.00 -0.61 0.12 0.00 0.06 0.03 0.00 -0.06 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 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               <property>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-4.257502"
                        y3="0.191687"
                        z3="0.004126">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006315 0.000125732 0.000053928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000111608 -0.000052499 -0.000050123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000216394 0.000185160 0.000089787</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000673571 -0.000130128 0.001673418</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000032974 0.000358986 -0.000021464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000015470 -0.000372803 0.000001769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000038216 -0.000364064 -0.000008845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000081785 0.000448136 0.000003542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000305140 0.000541315 -0.000581467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000322507 -0.000538832 0.000051073</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.260555"
                        y3="-0.192129"
                        z3="0.001025"/>
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                        id="a3"
                        x3="-0.646289"
                        y3="-0.327008"
                        z3="-0.001591"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.649093"
                        y3="0.326578"
                        z3="-0.000549"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.846393"
                        y3="0.346826"
                        z3="-0.002128"/>
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                        id="a6"
                        x3="1.849118"
                        y3="-0.347027"
                        z3="0.000004"/>
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                        id="a7"
                        x3="-3.130262"
                        y3="-0.376177"
                        z3="-0.003682"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.133066"
                        y3="0.375466"
                        z3="0.001191"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.6551"
                        y3="-1.428523"
                        z3="-0.002097"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.657986"
                        y3="1.428124"
                        z3="-0.000117"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.892216"
                        y3="1.444451"
                        z3="-0.001635"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.895177"
                        y3="-1.444796"
                        z3="-0.000388"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.044074"
                        y3="-1.49385"
                        z3="0.003826"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.04684"
                        y3="1.493176"
                        z3="0.000916"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:14O1O1C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
