<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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-ALMANZOR</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">MANU</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Oct-2025</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">AM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H8O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RM062X</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</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">m062x</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gen</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">integral=grid=ultrafine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf(solvent=acetonitrile,SMD)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-3.68983"
                        y3="-0.69802"
                        z3="0.00031"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.4871"
                        y3="-1.39579"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2767"
                        y3="-0.70171"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2767"
                        y3="0.70171"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.48711"
                        y3="1.39579"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.68984"
                        y3="0.69801"
                        z3="0.00033"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0000"
                        y3="-1.47047"
                        z3="-0.00037"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0000"
                        y3="1.47047"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2767"
                        y3="0.70171"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2767"
                        y3="-0.70171"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.48711"
                        y3="-1.39579"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.47261"
                        y3="-2.48058"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.68984"
                        y3="-0.69801"
                        z3="0.00032"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.68984"
                        y3="0.69801"
                        z3="0.00032"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.48711"
                        y3="1.39579"
                        z3="0.00012"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.62943"
                        y3="-1.24058"
                        z3="0.00047"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.47261"
                        y3="-2.48058"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.47261"
                        y3="2.48058"
                        z3="0.00016"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.62943"
                        y3="1.24057"
                        z3="0.00051"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.62943"
                        y3="-1.24057"
                        z3="0.00049"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.62943"
                        y3="1.24058"
                        z3="0.00049"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.47261"
                        y3="2.48058"
                        z3="0.00013"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.0000"
                        y3="2.69238"
                        z3="-0.00054"/>
                  <atom elementType="O"
                        id="a24"
                        x3="0.0000"
                        y3="-2.69238"
                        z3="-0.00041"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C14H8O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1486</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=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,6,13,14,2,5,11,15,3,4,10,9,7,8,24,23/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:24nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHO1O1/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s13;s14;s15;s8;s7;/rC:-3.6898,-.698,.0003;-2.4871,-1.3958,.0001;-1.2767,-.7017,-.0001;-1.2767,.7017,-.0001;-2.4871,1.3958,.0001;-3.6898,.698,.0003;0,-1.4705,-.0004;0,1.4705,-.0002;1.2767,.7017,-.0001;1.2767,-.7017,-.0001;2.4871,-1.3958,.0001;2.4726,-2.4806,.0001;3.6898,-.698,.0003;3.6898,.698,.0003;2.4871,1.3958,.0001;-4.6294,-1.2406,.0005;-2.4726,-2.4806,.0001;-2.4726,2.4806,.0002;-4.6294,1.2406,.0005;4.6294,-1.2406,.0005;4.6294,1.2406,.0005;2.4726,2.4806,.0001;0,2.6924,-.0005;0,-2.6924,-.0004;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=acn-opt-m062x-aq-0u-freq.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=24GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman m062x gen integral=grid=ultrafine scrf(solvent=acetoni</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=7,11=2,16=1,25=1,30=1,70=32201,71=2,72=2,74=-55,75=-5,140=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=5,53=2,98=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">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 16 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /home/prog/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NBasis=   272 RedAO= T EigKep=  2.27D-04  NBF=   272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="66">0.00058 0.00177 0.00366 0.00803 0.00924 0.00976 0.01863 0.02283 0.02322 0.02348 0.02378 0.02937 0.05126 0.05148 0.05324 0.05395 0.05508 0.06270 0.06777 0.07249 0.07644 0.07905 0.08442 0.08831 0.10179 0.10578 0.11587 0.14224 0.14430 0.14714 0.15653 0.18671 0.18790 0.18933 0.20601 0.23976 0.26454 0.26558 0.29268 0.30182 0.32621 0.32864 0.35482 0.41508 0.45214 0.54656 0.56884 0.66344 0.71819 0.72442 0.84415 0.85004 0.90621 0.93931 0.94693 0.95971 1.12611 1.13720 1.13731 1.14328 1.31367 1.31448 1.32804 1.34905 1.62363 1.63230</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 73.55 degrees.</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">Linear search not attempted -- first point.</array>
                  </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">0.000226 0.000073 0.001206 0.000335</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.531892e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                  </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="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">23 24</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+G(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="22">1 2 3 4 5 6 7 8 9 10 11 13 14 15 12 16 17 18 19 20 21 22</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     </module>
                     <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= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </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="C"
                                 id="a1"
                                 x3="-3.689834"
                                 y3="-0.698015"
                                 z3="0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.487104"
                                 y3="-1.39579"
                                 z3="0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.276695"
                                 y3="-0.701709"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.276696"
                                 y3="0.701711"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.487107"
                                 y3="1.39579"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.689837"
                                 y3="0.69801"
                                 z3="0.000331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000001"
                                 y3="-1.470473"
                                 z3="-0.000373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.000001"
                                 y3="1.470473"
                                 z3="-0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.276695"
                                 y3="0.701709"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.276696"
                                 y3="-0.701711"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.487106"
                                 y3="-1.39579"
                                 z3="0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.472613"
                                 y3="-2.480583"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.689837"
                                 y3="-0.698011"
                                 z3="0.000322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.689835"
                                 y3="0.698014"
                                 z3="0.000322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.487105"
                                 y3="1.39579"
                                 z3="0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.629431"
                                 y3="-1.240577"
                                 z3="0.000468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.472605"
                                 y3="-2.480583"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.472614"
                                 y3="2.480583"
                                 z3="0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.629434"
                                 y3="1.240571"
                                 z3="0.000506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.629433"
                                 y3="-1.240571"
                                 z3="0.000488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.629431"
                                 y3="1.240577"
                                 z3="0.000489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.472606"
                                 y3="2.480583"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.000003"
                                 y3="2.69238"
                                 z3="-0.000535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.000003"
                                 y3="-2.69238"
                                 z3="-0.000406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C14H8O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1486</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,6,13,14,2,5,11,15,3,4,10,9,7,8,24,23/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:24nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHO1O1/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s13;s14;s15;s8;s7;/rC:-3.6898,-.698,.0003;-2.4871,-1.3958,.0001;-1.2767,-.7017,-.0001;-1.2767,.7017,-.0001;-2.4871,1.3958,.0001;-3.6898,.698,.0003;0,-1.4705,-.0004;0,1.4705,-.0002;1.2767,.7017,-.0001;1.2767,-.7017,-.0001;2.4871,-1.3958,.0001;2.4726,-2.4806,.0001;3.6898,-.698,.0003;3.6898,.698,.0003;2.4871,1.3958,.0001;-4.6294,-1.2406,.0005;-2.4726,-2.4806,.0001;-2.4726,2.4806,.0002;-4.6294,1.2406,.0005;4.6294,-1.2406,.0005;4.6294,1.2406,.0005;2.4726,2.4806,.0001;0,2.6924,-.0005;0,-2.6924,-.0004;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.390485 0.000000 2.413142 1.395292 0.000000 2.789708 2.421693 1.403420 0.000000 2.414658 2.791580 2.421693 1.395292 0.000000 1.396025 2.414656 2.789707 2.413144 1.390488 0.000000 3.769822 2.488224 1.490284 2.519590 3.794886 4.279861 0.000000 4.279862 3.794885 2.519589 1.490285 2.488229 3.769828 2.940946 0.000000 5.160004 4.308792 2.913655 2.553391 3.827265 4.966533 2.519589 1.490284 0.000000 4.966531 3.827262 2.553391 2.913658 4.308796 5.160007 1.490285 2.519590 1.403420 0.000000 6.216227 4.974210 3.827264 4.308795 5.704009 6.522164 2.488228 3.794885 2.421693 1.395291 0.000000 6.415084 5.076965 4.149904 4.917755 6.294846 6.933920 2.670982 4.660971 3.399589 2.143503 1.084890 0.000000 7.379671 6.216228 4.966533 5.160007 6.522165 7.510557 3.769828 4.279861 2.789708 2.413144 1.390488 2.158517 0.000000 7.510553 6.522162 5.160004 4.966532 6.216229 7.379672 4.279863 3.769823 2.413143 2.789708 2.414658 3.403690 1.396025 0.000000 6.522162 5.704005 4.308792 3.827263 4.974212 6.216230 3.794886 2.488225 1.395292 2.421694 2.791580 3.876400 2.414657 1.390486 0.000000 1.084996 2.147942 3.395765 3.874702 3.397055 2.154288 4.635135 5.364833 6.217298 5.930659 7.118229 7.209483 8.336942 8.542150 7.589171 0.000000 2.158517 1.084890 2.143500 3.399587 3.876400 3.403690 2.670972 4.660968 4.917747 4.149897 5.076959 4.945218 6.415080 6.933913 6.294838 2.487873 0.000000 3.403691 3.876400 3.399589 2.143503 1.084890 2.158518 4.660972 2.670982 4.149905 4.917756 6.294846 7.004887 6.933921 6.415086 5.076966 4.301034 4.961166 0.000000 2.154290 3.397054 3.874701 3.395765 2.147943 1.084995 5.364831 4.635140 5.930660 6.217301 7.589173 8.017859 8.542153 8.336942 7.118232 2.481148 4.301035 2.487871 0.000000 8.336940 7.118230 5.930659 6.217300 7.589173 8.542151 4.635139 5.364830 3.874701 3.395764 2.147943 2.487871 1.084994 2.154288 3.397053 9.258864 7.209478 8.017859 9.585546 0.000000 8.542149 7.589170 6.217298 5.930659 7.118230 8.336942 5.364833 4.635135 3.395765 3.874702 3.397056 4.301034 2.154289 1.084996 2.147941 9.585544 8.017852 7.209484 9.258865 2.481148 0.000000 6.933913 6.294838 4.917747 4.149898 5.076961 6.415081 4.660969 2.670973 2.143501 3.399588 3.876400 4.961166 3.403691 2.158518 1.084890 8.017853 7.004875 4.945220 7.209480 4.301034 2.487872 0.000000 5.010951 4.785270 3.626263 2.364891 2.804787 4.194328 4.162853 1.221907 2.364895 3.626267 4.785274 5.733531 5.010955 4.194330 2.804791 6.074517 5.733525 2.481665 4.851740 6.074519 4.851741 2.481663 0.000000 4.194328 2.804790 2.364895 3.626267 4.785274 5.010954 1.221907 4.162853 3.626263 2.364891 2.804786 2.481664 4.194328 5.010951 4.785270 4.851741 2.481662 5.733531 6.074520 4.851739 6.074517 5.733525 5.384760 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H8O2</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="C"
                                 id="a1"
                                 x3="-3.689834"
                                 y3="-0.698015"
                                 z3="0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.487104"
                                 y3="-1.39579"
                                 z3="0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.276695"
                                 y3="-0.701709"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.276696"
                                 y3="0.701711"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.487107"
                                 y3="1.39579"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.689837"
                                 y3="0.69801"
                                 z3="0.000331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000001"
                                 y3="-1.470473"
                                 z3="-0.000373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.000001"
                                 y3="1.470473"
                                 z3="-0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.276695"
                                 y3="0.701709"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.276696"
                                 y3="-0.701711"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.487106"
                                 y3="-1.39579"
                                 z3="0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.472613"
                                 y3="-2.480583"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.689837"
                                 y3="-0.698011"
                                 z3="0.000322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.689835"
                                 y3="0.698014"
                                 z3="0.000322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.487105"
                                 y3="1.39579"
                                 z3="0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.629431"
                                 y3="-1.240577"
                                 z3="0.000468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.472605"
                                 y3="-2.480583"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.472614"
                                 y3="2.480583"
                                 z3="0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.629434"
                                 y3="1.240571"
                                 z3="0.000506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.629433"
                                 y3="-1.240571"
                                 z3="0.000488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.629431"
                                 y3="1.240577"
                                 z3="0.000489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.472606"
                                 y3="2.480583"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.000003"
                                 y3="2.69238"
                                 z3="-0.000535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.000003"
                                 y3="-2.69238"
                                 z3="-0.000406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C14H8O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1486</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,6,13,14,2,5,11,15,3,4,10,9,7,8,24,23/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:24nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHO1O1/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s13;s14;s15;s8;s7;/rC:-3.6898,-.698,.0003;-2.4871,-1.3958,.0001;-1.2767,-.7017,-.0001;-1.2767,.7017,-.0001;-2.4871,1.3958,.0001;-3.6898,.698,.0003;0,-1.4705,-.0004;0,1.4705,-.0002;1.2767,.7017,-.0001;1.2767,-.7017,-.0001;2.4871,-1.3958,.0001;2.4726,-2.4806,.0001;3.6898,-.698,.0003;3.6898,.698,.0003;2.4871,1.3958,.0001;-4.6294,-1.2406,.0005;-2.4726,-2.4806,.0001;-2.4726,2.4806,.0002;-4.6294,1.2406,.0005;4.6294,-1.2406,.0005;4.6294,1.2406,.0005;2.4726,2.4806,.0001;0,2.6924,-.0005;0,-2.6924,-.0004;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1099105 0.4434279 0.3168436</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   286   286   286   286   286 MxSgAt=    24 MxSgA2=    24.</scalar>
                     </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">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">-688.254295822540</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.387679421600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133383599059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.513106995641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125427574042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.527527205869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014420210227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.530440633081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002913427212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.530517343765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076710684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.530521169620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003825855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.530521880004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000710384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.530521982015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.530521986619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.530521987372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.530521987454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.530521987481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-688.530521987</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.841589272536e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.558590585665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.207756807838e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep R1 ints in memory in canonical form, NReq=701604372.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      272976 IEndB=      272976 NGot=  3221225472 MDV=  2531689741</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2531689741 LenY=  2531606356</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=  37128 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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  35.6880, EpsInf=   1.8069)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    3221224956 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Generate precomputed XC quadrature information.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Keep R1 ints in memory in canonical form, NReq=701341320.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=    1 NMatS0=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=       0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    75 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">72 vectors produced by pass  0 Test12= 1.57D-14 1.33D-09 XBig12= 1.61D+02 8.07D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">72 vectors produced by pass  1 Test12= 1.57D-14 1.33D-09 XBig12= 2.16D+01 9.96D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">72 vectors produced by pass  2 Test12= 1.57D-14 1.33D-09 XBig12= 5.43D-01 1.90D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">72 vectors produced by pass  3 Test12= 1.57D-14 1.33D-09 XBig12= 7.61D-03 1.36D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">72 vectors produced by pass  4 Test12= 1.57D-14 1.33D-09 XBig12= 4.94D-05 9.69D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">72 vectors produced by pass  5 Test12= 1.57D-14 1.33D-09 XBig12= 2.05D-07 7.25D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">54 vectors produced by pass  6 Test12= 1.57D-14 1.33D-09 XBig12= 4.82D-10 3.03D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass  7 Test12= 1.57D-14 1.33D-09 XBig12= 1.02D-12 1.40D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 1.57D-14 1.33D-09 XBig12= 2.32D-15 5.44D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.15D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   500 with    75 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations    1 to     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      211.87 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">306.076 0.000 261.951 0.000 -0.001 67.575</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">249.596 0.000 256.365 0.000 -0.002 74.789</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /home/prog/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16882.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-10-29T15:05:59.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-19.64847 -19.64846 -10.65227 -10.65225 -10.57161 -10.57159 -10.57097 -10.57096 -10.56124 -10.56124 -10.56110 -10.56110 -10.56054 -10.56054 -10.56004 -10.56004 -1.17971 -1.17786 -0.98682 -0.97270 -0.89771 -0.86366 -0.86020 -0.85196 -0.76687 -0.74109 -0.71292 -0.68475 -0.65470 -0.62431 -0.62406 -0.57314 -0.54853 -0.53896 -0.53788 -0.52715 -0.51989 -0.50828 -0.50173 -0.49523 -0.49259 -0.48096 -0.44962 -0.44059 -0.42429 -0.42427 -0.41895 -0.40836 -0.35038 -0.33119 -0.32761 -0.31885 -0.31605 -0.31382</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="218">-0.07167 -0.02393 0.01705 0.02928 0.09747 0.10287 0.12409 0.13708 0.15845 0.16413 0.17226 0.17830 0.18139 0.18873 0.19236 0.20239 0.21130 0.21468 0.23000 0.24405 0.26552 0.26594 0.27068 0.27152 0.30291 0.30575 0.30808 0.33569 0.34008 0.34414 0.38793 0.38885 0.40560 0.42531 0.42565 0.44665 0.50404 0.53169 0.56498 0.56842 0.57965 0.59722 0.60685 0.60962 0.61825 0.62703 0.63451 0.63957 0.64142 0.64973 0.65886 0.65938 0.66150 0.66428 0.66918 0.68377 0.70816 0.72247 0.72358 0.72540 0.72927 0.75107 0.77068 0.78649 0.78846 0.81480 0.83012 0.85233 0.86381 0.88871 0.88944 0.89183 0.89970 0.90375 0.94234 0.94864 0.95533 0.96698 0.98048 0.98402 0.99815 1.02698 1.05391 1.05477 1.06040 1.07076 1.11624 1.12740 1.14378 1.15583 1.17593 1.18841 1.21436 1.21668 1.21785 1.23267 1.23269 1.24322 1.28741 1.29868 1.30092 1.31773 1.33739 1.34339 1.38853 1.39717 1.39743 1.40474 1.40701 1.41466 1.43354 1.43705 1.46026 1.46106 1.46366 1.48529 1.48629 1.51095 1.52738 1.56032 1.64072 1.66205 1.69584 1.71721 1.75592 1.78884 1.79265 1.79826 1.82158 1.83369 1.83806 1.85587 1.87527 1.89994 1.92331 1.92936 1.94196 1.94741 1.95007 1.98981 1.99801 2.00663 2.01581 2.04065 2.04643 2.04789 2.05195 2.06292 2.07025 2.08054 2.11747 2.11789 2.12700 2.14725 2.20419 2.20624 2.26205 2.26933 2.27901 2.29174 2.30554 2.31252 2.31466 2.34882 2.40786 2.41065 2.41237 2.42547 2.42952 2.43763 2.45501 2.46894 2.47197 2.48161 2.48309 2.53322 2.53706 2.55124 2.56303 2.56725 2.58267 2.59305 2.59917 2.65505 2.65805 2.66652 2.66888 2.68279 2.69359 2.71607 2.75930 2.76226 2.77313 2.78049 2.80118 2.82591 2.85940 2.92646 2.96442 3.05662 3.07859 3.09122 3.13985 3.14088 3.21903 3.22678 3.23471 3.24138 3.24467 3.25664 3.31607 3.32603 3.41818 3.45941 3.47966 3.50893 3.85511 3.89998</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">C C C C C C C C C C C H C C C H H H H H H H O O</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.135064 -0.162083 0.005112 0.005113 -0.162084 -0.135064 0.442457 0.442457 0.005112 0.005114 -0.162085 0.188273 -0.135063 -0.135064 -0.162083 0.172869 0.188272 0.188273 0.172870 0.172870 0.172869 0.188272 -0.580672 -0.580672</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="16">1 2 3 4 5 6 7 8 9 10 11 13 14 15 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C C C C C C C C C C C C C O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.037805 0.026189 0.005112 0.005113 0.026189 0.037806 0.442457 0.442457 0.005112 0.005114 0.026188 0.037806 0.037805 0.026189 -0.580672 -0.580672</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.62023758e-07 -3.28325601e-07 7.96390308e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.06076413e+02 -3.17575532e-04 2.61951282e+02 2.50089819e-05 -5.71447933e-04 6.75753241e+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">-0.0007 -0.0005 0.0006 7.9290 16.2322 18.4029 43.2785 110.8887 116.0691</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">43.2785 110.8887 116.0346 158.4275 229.9514 234.3994 308.0568 366.1297 400.5500 412.5457 422.8839 428.4070 447.5323 485.2012 493.8286 623.4132 634.3658 673.1090 690.7990 695.2349 722.2004 728.8383 790.3842 804.3018 814.5190 841.0358 926.7939 932.9073 936.1214 963.6364 1012.7432 1015.7977 1043.3002 1043.8485 1072.3986 1077.6489 1117.2753 1120.2531 1168.9266 1170.9706 1191.5164 1215.6580 1241.3785 1290.8177 1327.6693 1343.7283 1371.6396 1375.5956 1498.5146 1511.4561 1533.1658 1536.8183 1660.4103 1673.0861 1675.1728 1680.3865 1790.4840 1793.4269 3233.5132 3233.5703 3242.4564 3242.6386 3249.1243 3249.4019 3253.4115 3253.8195</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">7.6251 3.9210 5.5099 6.9765 5.1091 4.8889 6.9277 7.2532 12.3693 3.2724 8.3936 5.0419 3.2002 11.6908 4.0291 6.7411 6.8937 4.4413 7.2612 6.1590 1.9425 4.2767 1.2141 6.3095 4.6039 2.1890 1.3304 6.8339 1.4726 6.7281 1.3686 1.4020 1.3409 1.3433 2.0980 1.7205 2.5082 1.8006 1.1179 1.0925 2.0778 2.7693 1.6682 1.5206 5.1375 2.2738 6.8255 8.3611 2.5845 3.0781 3.0958 2.8870 7.2928 7.9791 6.6133 6.5202 12.6030 12.7168 1.0878 1.0878 1.0908 1.0910 1.0943 1.0945 1.0986 1.0987</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0084 0.0284 0.0437 0.1032 0.1592 0.1583 0.3873 0.5729 1.1693 0.3281 0.8844 0.5452 0.3776 1.6216 0.5789 1.5436 1.6345 1.1856 2.0416 1.7540 0.5969 1.3385 0.4469 2.4048 1.7996 0.9123 0.6733 3.5042 0.7603 3.6810 0.8270 0.8523 0.8599 0.8624 1.4216 1.1772 1.8447 1.3314 0.9000 0.8826 1.7380 2.4113 1.5146 1.4928 5.3356 2.4189 7.5659 9.3217 3.4193 4.1431 4.2875 4.0174 11.8461 13.1596 10.9342 10.8474 23.8048 24.0987 6.7010 6.7014 6.7567 6.7586 6.8062 6.8085 6.8512 6.8533</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">13.8423 0.0000 0.0000 3.3595 0.0000 1.6463 0.0000 0.0000 60.5165 0.2868 0.0000 0.0000 0.0000 0.0000 0.0000 1.8640 22.3255 0.0000 0.0000 0.0000 198.5591 0.0000 0.0000 1.0625 0.0000 30.6864 0.0000 0.0000 0.0000 195.0699 0.0000 5.6252 0.0000 0.0000 0.0000 2.9367 0.0790 0.0000 0.0000 10.4304 28.5573 0.0000 0.0000 14.8340 1013.6788 0.0000 271.9047 0.0000 0.2445 0.0000 49.1180 0.0000 4.4638 0.0000 284.8243 0.0000 906.6703 0.0001 0.0153 3.8344 3.5994 0.0004 0.0000 0.4021 24.9249 0.0007</array>
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               <property>
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                        id="a2"
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                        id="a8"
                        x3="0.000001"
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                        z3="-0.000197"/>
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                        x3="1.276695"
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                        z3="-0.000066"/>
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                        x3="1.276696"
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                        x3="2.487106"
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                        z3="0.000107"/>
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                        id="a12"
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                        y3="-2.480583"
                        z3="0.000081"/>
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                        x3="3.689837"
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                        x3="3.689835"
                        y3="0.698014"
                        z3="0.000322"/>
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                        id="a15"
                        x3="2.487105"
                        y3="1.39579"
                        z3="0.00012"/>
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                        id="a16"
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                        z3="0.000468"/>
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                        x3="-2.472605"
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                        z3="0.000055"/>
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                        id="a18"
                        x3="-2.472614"
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                        id="a19"
                        x3="-4.629434"
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                        z3="0.000506"/>
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                        id="a20"
                        x3="4.629433"
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                        id="a21"
                        x3="4.629431"
                        y3="1.240577"
                        z3="0.000489"/>
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                        z3="-0.000535"/>
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                        id="a24"
                        x3="0.000003"
                        y3="-2.69238"
                        z3="-0.000406"/>
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1486</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
