<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</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="-1.8806"
                        y3="-2.4002"
                        z3="1.2587"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.3264"
                        y3="-2.4108"
                        z3="-0.9456"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.0914"
                        y3="0.4718"
                        z3="0.5831"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.8180"
                        y3="0.5119"
                        z3="-0.6597"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.5449"
                        y3="0.6323"
                        z3="0.2766"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.2787"
                        y3="0.3140"
                        z3="-0.3353"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.3526"
                        y3="-0.4742"
                        z3="0.0137"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0919"
                        y3="1.9153"
                        z3="0.2570"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.0680"
                        y3="1.4181"
                        z3="-0.0538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8048"
                        y3="-0.9683"
                        z3="-0.3241"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.7072"
                        y3="-0.2975"
                        z3="-0.2687"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4464"
                        y3="2.0919"
                        z3="-0.0252"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.2540"
                        y3="0.9857"
                        z3="-0.2881"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.4179"
                        y3="1.2353"
                        z3="0.2462"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1548"
                        y3="-1.1510"
                        z3="-0.0239"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.8078"
                        y3="-1.8250"
                        z3="0.0280"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.9611"
                        y3="-0.0491"
                        z3="0.2611"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.2173"
                        y3="1.2664"
                        z3="1.2773"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.0848"
                        y3="-0.4525"
                        z3="1.1476"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6887"
                        y3="1.4683"
                        z3="-1.1843"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5033"
                        y3="-0.2523"
                        z3="-1.3825"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.4743"
                        y3="2.7870"
                        z3="0.4575"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.6532"
                        y3="2.4220"
                        z3="-0.0609"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.1837"
                        y3="-1.8324"
                        z3="-0.5424"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.3468"
                        y3="-1.1518"
                        z3="-0.4753"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.8722"
                        y3="3.0910"
                        z3="-0.0410"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.3086"
                        y3="1.1233"
                        z3="-0.5081"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.0457"
                        y3="2.0932"
                        z3="0.4689"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.5778"
                        y3="-2.1513"
                        z3="-0.0115"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.0121"
                        y3="-0.1915"
                        z3="0.4951"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.5096"
                        y3="-3.3083"
                        z3="1.2596"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <formula concise="C 15 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,9,10,8,11,4,3,6,5,7,16,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1;/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-24238.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=000078603.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">16 31 16 4 5 18 19 6 20 21 7 8 9 10 11 16 12 22 14 23 15 24 13 25 13 26 27 17 28 17 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3604 0.981 1.234 1.5405 1.4941 1.0994 1.0973 1.5093 1.0985 1.0979 1.3949 1.3949 1.3861 1.3861 1.395 1.4566 1.3948 1.087 1.3949 1.0862 1.395 1.0863 1.395 1.087 1.3946 1.0862 1.0861 1.3946 1.0861 1.3948 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">16 4 4 4 5 5 18 3 3 3 6 6 20 3 3 7 4 4 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 17 10 10 17 1 1 2 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">31 5 18 19 18 19 19 6 20 21 20 21 21 7 8 8 9 10 10 11 16 16 12 22 22 14 23 23 15 24 24 13 25 25 13 26 26 12 27 27 17 28 28 17 29 29 2 7 7 15 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">111.8386 113.9531 108.9564 110.0088 108.9692 110.624 103.8212 113.2348 109.783 110.1072 109.3128 109.1247 104.944 121.1137 118.8932 119.993 119.3605 119.3651 121.2743 119.9965 121.1443 118.8592 120.0077 120.8125 119.1797 119.3651 121.1574 119.4774 119.3552 121.1478 119.4968 119.9981 120.6839 119.318 120.0035 120.0065 119.99 120.0012 119.9991 119.9997 119.9956 119.9973 120.0071 119.9953 119.998 120.0066 122.269 112.3934 125.3376 120.0145 119.997 119.9885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">31 31 5 5 5 18 18 18 19 19 19 4 4 18 18 19 19 3 3 20 20 21 21 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 16 16 5 5 11 11 5 5 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 10 10 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">2 7 6 20 21 6 20 21 6 20 21 7 8 7 8 7 8 9 10 9 10 9 10 11 16 11 16 12 22 12 22 14 23 14 23 15 24 15 24 13 25 13 25 1 2 1 2 13 26 13 26 17 28 17 28 17 29 17 29 12 27 12 27 11 27 11 27 15 30 15 30 14 30 14 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">0.0831 -179.8534 -178.5665 58.9599 -56.0967 59.5172 -62.9564 -178.013 -53.6797 -176.1533 68.7901 90.0458 -90.0037 -148.0451 31.9054 -34.5124 145.4381 -89.9731 90.0008 32.7616 -147.2645 147.0126 -33.0135 179.9471 -0.0291 -0.0029 -179.9791 -179.9396 0.1997 0.0115 -179.8492 179.9909 0.1141 0.0175 -179.8593 -179.9832 -0.1408 -0.0099 179.8326 -0.0036 179.9926 179.9731 -0.0307 89.9159 -90.0183 -90.0605 90.0052 -0.0136 -179.966 179.8494 -0.1031 -0.0117 -179.966 179.8672 -0.0871 -0.0036 179.9579 -179.8487 0.1128 0.0015 179.9914 -179.9947 -0.0048 0.0071 -179.9828 179.9596 -0.0303 -0.0015 -179.9744 179.9528 -0.0201 0.0092 179.9821 -179.9523 0.0206</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7653 LenP2D= 25340.</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= 198 RedAO= T EigKep= 6.61D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 16 out of a maximum of 169</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="87">0.00218 0.00313 0.00404 0.00986 0.01597 0.01646 0.02049 0.02127 0.02146 0.02156 0.02158 0.02158 0.02159 0.02162 0.02166 0.02167 0.02181 0.02185 0.02202 0.02220 0.02235 0.02283 0.02551 0.04261 0.04635 0.05349 0.05533 0.05718 0.08724 0.09139 0.12731 0.13012 0.15141 0.15667 0.15988 0.15997 0.16001 0.16004 0.16008 0.16022 0.16031 0.16098 0.20435 0.21231 0.21980 0.22003 0.22057 0.22522 0.22870 0.23467 0.24172 0.25063 0.25242 0.26970 0.28619 0.31783 0.32308 0.33739 0.33828 0.34049 0.34100 0.34828 0.35166 0.35208 0.35244 0.35259 0.35260 0.35263 0.35272 0.35313 0.36209 0.39176 0.41147 0.42360 0.42785 0.43614 0.44736 0.45988 0.46288 0.46407 0.46597 0.46888 0.47706 0.47743 0.51175 0.57153 0.87792</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.85076271D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00090206 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.66396 1.87962 2.37819 2.95918 2.87129 2.09034 2.08211 2.87405 2.09108 2.08816 2.71222 2.68222 2.67885 2.68510 2.69233 2.81376 2.66526 2.07197 2.67346 2.07407 2.66823 2.07311 2.65737 2.06492 2.67302 2.07088 2.06920 2.67113 2.07165 2.67517 2.07170 2.07120 1.88506 1.95681 1.89394 1.87878 1.91009 1.93742 1.88483 1.95064 1.90199 1.88440 1.93149 1.91590 1.87736 2.16634 2.06486 2.05175 2.11971 2.09271 2.07060 2.09553 2.12345 2.06418 2.13144 2.06472 2.08702 2.10911 2.08364 2.09042 2.10578 2.07618 2.10121 2.11278 2.06781 2.10260 2.09187 2.09318 2.09813 2.08296 2.09713 2.10309 2.09559 2.09304 2.09455 2.09892 2.09160 2.09266 2.08806 1.96131 2.23382 2.08636 2.09817 2.09866 -0.00663 3.13402 -3.05460 1.08840 -0.94581 1.11683 -1.02336 -3.05757 -0.91891 -3.05910 1.18988 1.43393 -1.68350 -2.74684 0.41892 -0.66806 2.49770 -1.83593 1.28568 0.28734 -2.87424 2.35690 -0.80468 -3.11901 0.03141 -0.00142 -3.13418 3.11286 -0.03161 -0.00617 3.13255 3.12320 -0.02414 0.00134 3.13718 -3.12508 0.02141 -0.00291 -3.13961 0.00859 -3.13307 -3.14154 -0.00001 3.03912 -0.10352 -0.09380 3.04675 0.00670 -3.13998 -3.13198 0.00452 0.00008 3.13757 -3.13574 0.00176 0.00306 -3.13558 3.13969 0.00104 -0.00814 3.13720 3.13352 -0.00432 0.00058 3.13841 -3.13591 0.00192 0.00002 3.13874 -3.13747 0.00125 -0.00158 -3.14030 3.13706 -0.00165</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">0.00002 0.00003 0.00006 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00005 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">0.00004 0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00004 0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00000 -0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00056 -0.00059 -0.00061 -0.00055 -0.00058 -0.00061 -0.00056 -0.00059 -0.00062 0.00010 0.00004 0.00015 0.00010 0.00013 0.00007 0.00081 0.00065 0.00088 0.00071 0.00088 0.00071 -0.00020 -0.00032 -0.00014 -0.00026 0.00015 0.00010 0.00010 0.00004 -0.00010 -0.00015 0.00006 0.00002 0.00012 -0.00005 -0.00004 -0.00021 0.00009 0.00005 0.00021 0.00017 0.00027 0.00014 0.00015 0.00002 0.00000 -0.00002 0.00006 0.00004 -0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00016 0.00014 0.00001 0.00000 0.00005 0.00005 -0.00006 -0.00005 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00006 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">0.00006 0.00003 0.00005 -0.00014 0.00008 -0.00001 0.00000 0.00010 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00017 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00005 0.00017 0.00015 -0.00015 -0.00013 -0.00009 0.00017 0.00007 0.00012 -0.00015 -0.00008 -0.00015 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00004 0.00002 -0.00005 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00008 0.00006 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00002 -0.00002 0.00017 0.00024 -0.00020 -0.00018 -0.00011 -0.00016 -0.00013 -0.00007 -0.00022 -0.00020 -0.00013 0.00102 0.00088 0.00117 0.00103 0.00088 0.00074 -0.00109 -0.00078 -0.00099 -0.00067 -0.00131 -0.00099 -0.00023 -0.00040 -0.00010 -0.00026 0.00021 0.00030 0.00008 0.00018 0.00019 0.00029 -0.00012 -0.00002 -0.00026 -0.00005 0.00005 0.00026 -0.00002 0.00000 0.00014 0.00016 -0.00029 -0.00021 -0.00046 -0.00037 0.00005 0.00014 -0.00004 0.00004 0.00009 0.00008 -0.00001 -0.00002 0.00004 0.00007 -0.00017 -0.00014 0.00016 0.00023 0.00014 0.00021 -0.00017 -0.00024 -0.00026 -0.00033 0.00001 -0.00013 0.00002 -0.00012 -0.00008 0.00006 -0.00010 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">0.00010 0.00005 0.00007 -0.00017 0.00011 -0.00001 0.00000 0.00010 -0.00002 0.00003 -0.00001 0.00003 0.00002 -0.00004 0.00002 -0.00018 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00012 0.00005 0.00024 0.00012 -0.00019 -0.00012 -0.00010 0.00015 0.00014 0.00009 -0.00015 -0.00010 -0.00014 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00005 0.00008 0.00004 -0.00007 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00012 0.00008 -0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00023 0.00019 -0.00075 -0.00076 -0.00072 -0.00071 -0.00072 -0.00068 -0.00079 -0.00079 -0.00075 0.00112 0.00092 0.00132 0.00112 0.00101 0.00081 -0.00028 -0.00013 -0.00011 0.00004 -0.00043 -0.00028 -0.00043 -0.00071 -0.00024 -0.00052 0.00036 0.00040 0.00018 0.00022 0.00009 0.00014 -0.00006 -0.00001 -0.00014 -0.00010 0.00001 0.00005 0.00007 0.00005 0.00035 0.00032 -0.00003 -0.00007 -0.00031 -0.00035 0.00005 0.00012 0.00001 0.00008 0.00006 0.00005 0.00000 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00016 0.00023 0.00019 0.00026 -0.00023 -0.00030 -0.00029 -0.00036 -0.00001 -0.00015 0.00000 -0.00014 -0.00004 0.00010 -0.00004 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.66406 1.87966 2.37826 2.95901 2.87139 2.09033 2.08211 2.87415 2.09107 2.08820 2.71221 2.68224 2.67887 2.68505 2.69235 2.81358 2.66523 2.07199 2.67346 2.07408 2.66824 2.07311 2.65731 2.06495 2.67307 2.07086 2.06920 2.67114 2.07165 2.67516 2.07168 2.07121 1.88494 1.95686 1.89418 1.87891 1.90990 1.93730 1.88473 1.95079 1.90212 1.88450 1.93134 1.91580 1.87722 2.16638 2.06483 2.05174 2.11973 2.09269 2.07059 2.09550 2.12340 2.06425 2.13148 2.06466 2.08705 2.10912 2.08365 2.09040 2.10580 2.07618 2.10120 2.11281 2.06769 2.10269 2.09183 2.09322 2.09812 2.08296 2.09714 2.10308 2.09558 2.09303 2.09456 2.09891 2.09161 2.09266 2.08805 1.96130 2.23384 2.08637 2.09818 2.09863 -0.00640 3.13421 -3.05535 1.08764 -0.94653 1.11612 -1.02407 -3.05824 -0.91969 -3.05989 1.18913 1.43505 -1.68257 -2.74552 0.42004 -0.66705 2.49851 -1.83621 1.28555 0.28723 -2.87420 2.35647 -0.80496 -3.11944 0.03069 -0.00166 -3.13470 3.11322 -0.03121 -0.00599 3.13277 3.12329 -0.02400 0.00129 3.13718 -3.12522 0.02131 -0.00290 -3.13955 0.00866 -3.13302 -3.14119 0.00031 3.03909 -0.10359 -0.09410 3.04640 0.00675 -3.13986 -3.13197 0.00460 0.00014 3.13762 -3.13573 0.00175 0.00310 -3.13555 3.13968 0.00104 -0.00797 3.13744 3.13371 -0.00407 0.00035 3.13812 -3.13620 0.00156 0.00002 3.13859 -3.13746 0.00111 -0.00162 -3.14019 3.13702 -0.00155</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">0.000057 0.000012 0.003101 0.000902</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">-9.328697e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">16 31 16 4 5 18 19 6 20 21 7 8 9 10 11 16 12 22 14 23 15 24 13 25 13 26 27 17 28 17 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4097 0.9947 1.2585 1.5659 1.5194 1.1062 1.1018 1.5209 1.1066 1.105 1.4352 1.4194 1.4176 1.4209 1.4247 1.489 1.4104 1.0964 1.4147 1.0976 1.412 1.097 1.4062 1.0927 1.4145 1.0959 1.095 1.4135 1.0963 1.4156 1.0963 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">16 4 4 4 5 5 18 3 3 3 6 6 20 3 3 7 4 4 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 17 10 10 17 1 1 2 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">31 5 18 19 18 19 19 6 20 21 20 21 21 7 8 8 9 10 10 11 16 16 12 22 22 14 23 23 15 24 24 13 25 25 13 26 26 12 27 27 17 28 28 17 29 29 2 7 7 15 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">108.006 112.1168 108.5148 107.6464 109.4399 111.0061 107.9927 111.7636 108.9758 107.9684 110.666 109.7729 107.5647 124.1219 118.3076 117.5568 121.4505 119.9034 118.6365 120.0649 121.6646 118.2687 122.1224 118.2999 119.5774 120.8433 119.3836 119.7723 120.6526 118.9562 120.3906 121.0531 118.4765 120.4704 119.8551 119.9304 120.2138 119.345 120.1565 120.4982 120.0686 119.9223 120.0087 120.2592 119.8399 119.9007 119.6369 112.3747 127.9884 119.5397 120.216 120.2441</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">31 31 5 5 5 18 18 18 19 19 19 4 4 18 18 19 19 3 3 20 20 21 21 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 16 16 5 5 11 11 5 5 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 10 10 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">2 7 6 20 21 6 20 21 6 20 21 7 8 7 8 7 8 9 10 9 10 9 10 11 16 11 16 12 22 12 22 14 23 14 23 15 24 15 24 13 25 13 25 1 2 1 2 13 26 13 26 17 28 17 28 17 29 17 29 12 27 12 27 11 27 11 27 15 30 15 30 14 30 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-0.3798 179.566 -175.0154 62.3607 -54.191 63.9899 -58.634 -175.1857 -52.6494 -175.2733 68.175 82.1583 -96.4572 -157.3822 24.0023 -38.277 143.1075 -105.1911 73.664 16.4631 -164.6818 135.0402 -46.1047 -178.7063 1.7996 -0.0812 -179.5753 178.3539 -1.811 -0.3533 179.4818 178.9462 -1.3834 0.077 179.7474 -179.054 1.2266 -0.1668 -179.8862 0.492 -179.5117 -179.9969 -0.0006 174.1288 -5.931 -5.3741 174.5661 0.3836 -179.9078 -179.4494 0.2591 0.0047 179.7697 -179.6644 0.1006 0.1754 -179.6558 179.8908 0.0596 -0.4662 179.7485 179.5376 -0.2477 0.0333 179.8179 -179.6744 0.1102 0.0012 179.8363 -179.7636 0.0715 -0.0906 -179.9257 179.7404</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.8806"
                                 y3="-2.4002"
                                 z3="1.2587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.3264"
                                 y3="-2.4108"
                                 z3="-0.9456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.0914"
                                 y3="0.4718"
                                 z3="0.5831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.8180"
                                 y3="0.5119"
                                 z3="-0.6597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.5449"
                                 y3="0.6323"
                                 z3="0.2766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.2787"
                                 y3="0.3140"
                                 z3="-0.3353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.3526"
                                 y3="-0.4742"
                                 z3="0.0137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0919"
                                 y3="1.9153"
                                 z3="0.2570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.0680"
                                 y3="1.4181"
                                 z3="-0.0538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8048"
                                 y3="-0.9683"
                                 z3="-0.3241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.7072"
                                 y3="-0.2975"
                                 z3="-0.2687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4464"
                                 y3="2.0919"
                                 z3="-0.0252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.2540"
                                 y3="0.9857"
                                 z3="-0.2881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.4179"
                                 y3="1.2353"
                                 z3="0.2462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.1548"
                                 y3="-1.1510"
                                 z3="-0.0239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.8078"
                                 y3="-1.8250"
                                 z3="0.0280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.9611"
                                 y3="-0.0491"
                                 z3="0.2611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.2173"
                                 y3="1.2664"
                                 z3="1.2773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.0848"
                                 y3="-0.4525"
                                 z3="1.1476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.6887"
                                 y3="1.4683"
                                 z3="-1.1843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.5033"
                                 y3="-0.2523"
                                 z3="-1.3825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.4743"
                                 y3="2.7870"
                                 z3="0.4575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.6532"
                                 y3="2.4220"
                                 z3="-0.0609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.1837"
                                 y3="-1.8324"
                                 z3="-0.5424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.3468"
                                 y3="-1.1518"
                                 z3="-0.4753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.8722"
                                 y3="3.0910"
                                 z3="-0.0410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.3086"
                                 y3="1.1233"
                                 z3="-0.5081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.0457"
                                 y3="2.0932"
                                 z3="0.4689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.5778"
                                 y3="-2.1513"
                                 z3="-0.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.0121"
                                 y3="-0.1915"
                                 z3="0.4951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.5096"
                                 y3="-3.3083"
                                 z3="1.2596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,9,10,8,11,4,3,6,5,7,16,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9412822 0.2477757 0.2067431</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13232 0.85939 0.95542 0.86734 1.24128 1.08062 1.14838 0.48144 0.27289 0.34346 1.13251 0.85916 0.97568 0.85456 1.02573 1.21843 1.14230 0.34032 0.37022 0.30168 1.17421 0.81405 0.72158 0.71089 0.86826 0.94454 0.88892 0.07168 0.26353 0.13982 1.17423 0.81409 0.72195 0.70558 0.86759 0.94361 0.88131 0.07756 0.26899 0.14224 1.17435 0.81382 0.75860 0.38373 0.91495 0.92264 0.77081 -0.14163 -0.15768 0.17790 1.17436 0.81391 0.75944 0.35199 0.90768 0.93080 0.77076 -0.15536 -0.24811 0.17090 1.17421 0.81380 0.75878 0.36565 0.93322 0.90171 0.83300 -0.10678 -0.13914 0.19564 1.17434 0.81399 0.75346 0.52699 0.92662 0.93469 0.77722 0.11830 0.14758 0.24488 1.17434 0.81401 0.75194 0.52888 0.92255 0.93877 0.78114 0.08014 0.19732 0.23849 1.17434 0.81401 0.75231 0.53320 0.92554 0.93704 0.77933 0.11053 0.15481 0.24033 1.17435 0.81400 0.75480 0.53452 0.91803 0.94459 0.77166 0.08308 0.14998 0.23417 1.17438 0.81411 0.75703 0.51169 0.92112 0.94335 0.75940 0.01084 0.12361 0.22260 1.17437 0.81413 0.75502 0.51599 0.93897 0.91796 0.77248 0.15099 -0.03130 0.23271 1.17438 0.81411 0.75611 0.50575 0.92390 0.93546 0.76521 0.05377 0.07226 0.23623 1.17438 0.81411 0.75630 0.50510 0.92006 0.94065 0.76337 0.00958 0.12222 0.22781 1.17454 0.81372 0.80773 0.28357 0.76409 0.91293 0.80502 0.20350 0.16311 0.08273 1.17437 0.81415 0.75486 0.51533 0.93502 0.91808 0.77469 0.15078 -0.02581 0.23647 0.51675 0.25221 0.51758 0.24293 0.51734 0.26229 0.51527 0.23438 0.52011 0.22935 0.52125 0.23766 0.51994 0.22734 0.51936 0.23123 0.52039 0.24455 0.51971 0.24258 0.52127 0.25048 0.52114 0.25000 0.52067 0.24761 0.47853 0.14103</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5243 0.7420 1.3866</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6577</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.8849 -85.5513 -107.5758</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6056 3.1641 -4.6679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1191 8.4527 -13.5718 -1.6056 3.1641 -4.6679</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-23.4546 -14.6142 -1.4480 -6.2532 2.9313 -2.2728 -0.0006 -0.9856 23.8298 6.9077</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4812.0329 -1089.5122 -285.9107 -30.5168 147.0637 14.7703 -73.8031 -11.5468 -3.8876 -988.1047 -1050.2540 -271.1484 13.6642 -21.5715 2.9230</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.749867"
                                 y3="-2.850274"
                                 z3="-0.082653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.552067"
                                 y3="-2.209921"
                                 z3="0.209353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.014073"
                                 y3="0.59116"
                                 z3="0.686149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.822256"
                                 y3="0.545381"
                                 z3="-0.63695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.508013"
                                 y3="0.655609"
                                 z3="0.416648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.306003"
                                 y3="0.358582"
                                 z3="-0.360017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.323063"
                                 y3="-0.488432"
                                 z3="0.122049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.139673"
                                 y3="1.926632"
                                 z3="0.427405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.223492"
                                 y3="1.431357"
                                 z3="-0.490084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.793929"
                                 y3="-0.90737"
                                 z3="0.062154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.71309"
                                 y3="-0.324986"
                                 z3="-0.144286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.514445"
                                 y3="2.083204"
                                 z3="0.15409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.308636"
                                 y3="0.948863"
                                 z3="-0.134611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.597707"
                                 y3="1.248735"
                                 z3="-0.207853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.165192"
                                 y3="-1.093248"
                                 z3="0.342753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.75713"
                                 y3="-1.865414"
                                 z3="0.095664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.073061"
                                 y3="-0.015229"
                                 z3="0.209787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.294171"
                                 y3="1.481351"
                                 z3="1.265918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.242812"
                                 y3="-0.304086"
                                 z3="1.274804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.645634"
                                 y3="1.477397"
                                 z3="-1.206694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.447348"
                                 y3="-0.295302"
                                 z3="-1.248291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.530214"
                                 y3="2.808028"
                                 z3="0.659533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.860563"
                                 y3="2.413441"
                                 z3="-0.819347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.088785"
                                 y3="-1.741726"
                                 z3="0.162757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.310823"
                                 y3="-1.214502"
                                 z3="-0.35757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.964932"
                                 y3="3.082052"
                                 z3="0.170694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.37758"
                                 y3="1.057953"
                                 z3="-0.345395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.294635"
                                 y3="2.087878"
                                 z3="-0.317124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.528145"
                                 y3="-2.077177"
                                 z3="0.662144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.137643"
                                 y3="-0.160104"
                                 z3="0.426495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.302571"
                                 y3="-3.738551"
                                 z3="-0.097521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,9,10,8,11,4,3,6,5,7,16,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.307736 0.000000 4.463081 2.891855 0.000000 4.959615 3.193224 1.565930 0.000000 3.752695 3.027881 1.519421 2.559761 0.000000 5.994623 3.884579 2.555643 1.520884 3.903607 0.000000 2.408809 2.471350 2.610586 3.396746 1.435244 4.730546 0.000000 4.842657 4.436114 2.523610 3.437111 1.419369 4.779419 2.441190 0.000000 7.360665 5.291783 3.545601 2.563681 4.879661 1.417587 5.901235 5.463573 0.000000 5.876183 3.593605 3.243430 2.546905 4.590781 1.420892 5.134462 5.701351 2.441134 0.000000 2.703457 3.697311 3.900214 4.644310 2.477615 6.061623 1.424719 2.805753 7.163832 6.536289 0.000000 4.997983 5.216288 3.842119 4.668792 2.476435 6.092310 2.834383 1.410395 6.799975 6.981945 2.434720 0.000000 4.106812 4.920167 4.386897 5.171189 2.869386 6.644749 2.464588 2.444646 7.555933 7.343756 1.406222 1.414502 0.000000 8.414535 6.217438 4.743434 3.864306 6.166167 2.463216 7.143084 6.801131 1.414733 2.824058 8.458722 8.162987 8.911691 0.000000 7.147458 4.849462 4.519005 3.849694 5.937104 2.461357 6.520120 6.991291 2.820292 1.411966 7.930621 8.312777 8.729481 2.444406 0.000000 1.409706 1.258486 3.069475 3.605814 2.553556 4.654337 1.488978 3.825703 6.001534 4.650926 2.501254 4.322401 3.805702 7.083361 5.977557 0.000000 8.325936 6.038107 5.145247 4.370422 6.618410 2.849741 7.411766 7.472731 2.450171 2.451969 8.798736 8.840349 9.437390 1.413503 1.415638 7.077268 0.000000 5.463313 3.931659 1.106159 2.185366 2.156612 2.819884 3.469639 2.612465 3.415694 3.661124 4.616239 4.012972 4.840543 4.554836 4.739789 4.096117 5.117906 0.000000 4.157150 2.323623 1.101803 2.170750 2.173208 2.714503 2.818961 3.372006 3.874410 2.888368 4.202786 4.590439 4.926663 4.855372 4.108109 2.797836 4.954695 1.786198 0.000000 5.614414 4.127468 2.191686 1.106553 2.819357 2.173806 3.800422 3.260373 2.676005 3.451414 4.834849 4.418710 5.096421 4.082750 4.625612 4.317847 4.882260 2.497470 3.081199 0.000000 4.255441 2.605633 2.177334 1.105008 2.738556 2.161294 3.096822 3.799687 3.356071 2.756508 4.304526 4.829054 5.040596 4.548851 4.121954 3.021786 4.858154 3.082403 2.531388 1.784240 0.000000 5.835647 5.132177 2.685869 3.512059 2.166193 4.664314 3.432805 1.096441 5.080804 5.732299 3.902158 2.172099 3.436100 6.382411 6.910713 4.712802 7.195575 2.335841 3.634203 3.160332 4.145021 0.000000 7.728282 5.837786 3.721661 2.770851 4.868482 2.177376 6.014738 5.176266 1.097552 3.436462 7.153153 6.457349 7.349235 2.179022 3.917832 6.361520 3.442776 3.435620 4.315443 2.435596 3.653066 4.649915 0.000000 4.970077 2.682439 3.184071 2.733950 4.329969 2.175263 4.586590 5.604172 3.432523 1.097041 5.980232 6.784272 6.946560 3.921083 2.182747 3.848489 3.448029 3.850432 2.590574 3.784288 2.603366 5.834741 4.338845 0.000000 2.277699 3.929441 4.776172 5.433575 3.457235 6.801248 2.169885 3.898307 7.986491 7.123763 1.092710 3.430871 2.174825 9.244017 8.505761 2.674033 9.477206 5.577572 4.922306 5.703841 4.927322 4.994700 8.050092 6.442336 0.000000 6.060781 6.297152 4.698885 5.477606 3.461874 6.857373 3.930198 2.175424 7.405057 7.849170 3.430822 1.095862 2.182163 8.764881 9.141206 5.418251 9.554057 4.679927 5.512722 5.072419 5.734828 2.498380 6.929257 7.740568 4.342704 0.000000 4.716794 5.854257 5.481714 6.227817 3.964359 7.715360 3.455414 3.440329 8.610390 8.414401 2.173360 2.184468 1.094976 9.978059 9.806411 4.674213 10.520259 5.911375 6.005747 6.098925 6.047834 4.344521 8.362355 7.990183 2.510412 2.521686 0.000000 9.442158 7.275451 5.606167 4.741705 6.990411 3.453148 8.053544 7.473236 2.179580 3.920318 9.326891 8.821675 9.672305 1.096271 3.439571 8.094833 2.179402 5.280013 5.811768 4.772550 5.481133 6.931886 2.506577 5.017333 10.157371 9.325553 10.721834 0.000000 7.356757 5.102078 5.268050 4.722189 6.630505 3.451906 7.053713 7.781091 3.916575 2.176222 8.463950 9.069186 9.374457 3.438521 1.096295 6.314304 2.180181 5.563650 4.677957 5.585826 4.845385 7.782606 5.014110 2.512447 8.939317 9.949449 10.438753 4.346741 0.000000 9.299682 7.000080 6.202857 5.466440 7.689054 3.945771 8.472546 8.536301 3.444581 3.445515 9.868633 9.913094 10.519952 2.181428 2.183652 8.083625 1.096032 6.127412 5.957298 5.959101 5.933182 8.225579 4.349082 4.354806 10.530763 10.613154 11.605165 2.513375 2.514197 0.000000 0.994651 2.344173 4.959613 5.329878 4.494923 6.172062 3.257591 5.691782 7.577561 5.832272 3.693803 5.951871 5.098777 8.514636 7.001673 1.960476 8.267860 5.987438 4.489744 6.093299 4.554370 6.635311 8.063870 4.831053 3.235974 7.025383 5.702944 9.576693 7.070781 9.182434 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9578326 0.2391662 0.1960116</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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 8515 NPrTT= 43764 LenC2= 7593 LenP2D= 25117.</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= 198 RedAO= T EigKep= 6.85D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-729.159274821072</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.185728344493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026453523421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.358853882030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173125537536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.704424897896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.654428984134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.425485981159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.721061083263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.482425687300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056939706141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.484319698090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001894010790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.484382943636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063245546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.484397755550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014811915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.484385611843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012143707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.484384942178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000669665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.484386024887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001082709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.484386036241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.484386092521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.484386095771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.484386095863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.484386095880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-729.484386096</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">7.268903750087e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.890151445463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.338492761410e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 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">-2.06267923e-01 2.91925337e-01 5.45530516e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007439418 -0.000269853 0.028397691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012935737 -0.016737869 -0.024700440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008578575 0.000783492 0.010051594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109655 -0.000814722 -0.009132170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016656336 0.003885718 0.004464544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033859121 0.005366070 -0.007891647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012229548 0.008210292 0.000665677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004488401 0.008302076 -0.001804782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009757445 0.012151443 0.004272175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006558968 -0.015542789 0.001506330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010864467 -0.005354510 -0.003374827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003729522 0.011813834 -0.000537066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011465516 0.000387117 -0.003162814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007221277 0.010981315 0.003229912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004523734 -0.012155887 0.000658465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003244220 0.000712148 -0.003323985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013462623 -0.001909067 0.003048243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002983332 0.005209007 0.001371406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002348227 -0.007690399 -0.000088062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002754242 0.006509774 -0.000048401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004305587 -0.005475723 -0.001180448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005551562 0.002980339 0.002019322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004446135 0.005588174 -0.001174042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005663590 -0.003828902 -0.002535860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002530181 -0.005362793 -0.000667257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002936671 0.005931557 0.000084715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006188438 0.000379791 -0.001177043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004440617 0.005215035 0.001309287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003129532 -0.006190022 -0.000048587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006643875 -0.000849265 0.001279964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004974430 -0.012225383 -0.001511894</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033859121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008294829</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">-729.507061783764</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507087663415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025879651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507087483512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000179903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507087757000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507087778005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507087787512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507087787812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507087787860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507087787835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-729.507087788</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.257679726040e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.862918961895e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.325760520750e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.811555 -18.769154 -10.042763 -9.935531 -9.934263 -9.923804 -9.920292 -9.918087 -9.916206 -9.904726 -9.897989 -9.897799 -9.896688 -9.896365 -9.895849 -9.895151 -9.890686 -1.018500 -0.935910 -0.796300 -0.767991 -0.723952 -0.707314 -0.687863 -0.663328 -0.642750 -0.606971 -0.573149 -0.556852 -0.535891 -0.522969 -0.509220 -0.478756 -0.449854 -0.440535 -0.426900 -0.418541 -0.406145 -0.402441 -0.395948 -0.394958 -0.379609 -0.364662 -0.361364 -0.356481 -0.347295 -0.340935 -0.326074 -0.324902 -0.311432 -0.305014 -0.299386 -0.285616 -0.284723 -0.275129 -0.243250 -0.235464 -0.232263 -0.215972 -0.207332 -0.094650 -0.049488 -0.028413 -0.025937 -0.004340 0.037231 0.089878 0.092168 0.101924 0.102030 0.111636 0.119357 0.124880 0.126196 0.130015 0.138448 0.145427 0.156050 0.159769 0.166609 0.169063 0.171153 0.176347 0.197266 0.202125 0.210771 0.215843 0.228952 0.244089 0.251426 0.255865 0.262798 0.269474 0.275386 0.277840 0.280592 0.293510 0.298446 0.317260 0.318810 0.331762 0.335671 0.344627 0.347929 0.348214 0.355717 0.365192 0.365650 0.371051 0.373593 0.378408 0.390049 0.398573 0.402961 0.411377 0.414957 0.416558 0.424135 0.431694 0.434023 0.444355 0.451628 0.456301 0.463508 0.483932 0.486005 0.497023 0.511011 0.524879 0.544587 0.565921 0.571359 0.584529 0.603071 0.617962 0.620944 0.623780 0.637536 0.645473 0.652632 0.674646 0.690505 0.710583 0.732846 0.735657 0.752732 0.760000 0.789340 0.815585 0.827929 0.836821 0.901493 0.912700 0.919858 0.924062 0.931803 0.957546 0.981392 0.995385 1.013126 1.031555 1.040043 1.064831 1.093960 1.111325 1.126191 1.135569 1.157628 1.179722 1.195965 1.221834 1.274481 1.294065 1.318872 1.351025 1.367578 1.422818 1.474855 1.511396 1.642579 1.755196 22.266167 22.358434 22.483116 22.547131 22.563918 22.565626 22.569967 22.637152 22.662361 22.678877 22.685062 22.692967 22.701704 22.769883 22.789641 41.468837 41.558990</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.116127 29.116591 15.956458 15.953901 15.955180 15.955676 15.954155 15.955552 15.954413 15.955677 15.956058 15.956190 15.956020 15.956200 15.955133 15.956639 15.954614 2.498043 2.851515 1.498126 1.473478 1.473611 1.633786 1.581045 1.602970 1.611269 1.710347 1.514370 1.506619 1.429428 1.638733 1.409031 1.340451 0.998804 1.564539 1.265444 1.953023 1.400988 1.356902 1.371661 1.518691 1.275878 1.289689 1.202990 1.346638 1.659106 1.613163 1.114240 1.432275 1.384713 1.183427 1.177046 1.520902 1.523892 2.101101 1.302001 1.992872 1.652573 1.133376 1.210646 1.822107 1.428362 1.367731 1.431448 1.897570 1.588331 1.684708 1.231639 1.446265 1.243202 1.256837 1.203839 1.212778 1.524276 1.334437 1.105799 1.259043 1.830021 1.306332 1.231609 1.317584 1.401152 1.293443 1.334615 1.456379 1.652679 1.179784 1.062998 1.052494 1.176259 1.210837 1.199705 1.550362 1.349016 1.704686 1.313170 1.376166 1.464347 1.498645 2.067454 1.511825 1.596351 1.655504 1.770577 1.948207 1.708907 1.527671 1.918244 1.651951 1.865974 1.755050 1.582037 1.657644 1.663846 1.654678 2.008556 1.948759 2.040392 1.811004 1.821955 2.022320 2.234247 1.867410 2.315259 2.213286 1.973259 1.797465 2.080132 1.762248 1.927120 2.228073 2.464441 2.110470 2.481931 2.736312 2.647781 2.337647 2.821640 2.335722 2.161269 2.165346 2.314146 2.435526 2.474277 2.241059 2.654050 2.313502 2.552831 2.727304 2.960699 2.537039 2.887780 2.974462 2.886208 2.905552 2.927361 2.931697 2.974212 3.001553 3.015066 2.934561 2.831123 2.983736 2.943526 2.828551 2.590173 2.639663 2.864686 3.010993 2.657885 2.726930 2.749026 2.819253 2.763652 2.823890 2.821502 2.807117 2.887520 2.943696 4.805549 5.252060 57.412115 57.406419 57.404699 57.411158 57.406134 57.404718 57.404816 57.405419 57.398750 57.400820 57.383247 57.390437 57.395438 57.382298 57.381778 105.851869 105.840486</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.257679726040D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3446.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T09:11:27.000+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="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.382538 -0.220590 -0.597476 -0.597135 0.382497 0.523625 0.269917 -0.418079 -0.427578 -0.421441 -0.379169 -0.238142 -0.241308 -0.237186 -0.233589 -0.010928 -0.247945 0.231048 0.239494 0.220366 0.250359 0.250542 0.241095 0.252720 0.249408 0.235053 0.237704 0.228250 0.228858 0.231722 0.380444</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="55">-9.92380 -9.92029 -9.91809 -9.91621 -9.90473 -9.89799 -9.89780 -9.89669 -9.89637 -9.89585 -9.89515 -9.89069 -1.01850 -0.93591 -0.79630 -0.76799 -0.72395 -0.70731 -0.68786 -0.66333 -0.64275 -0.60697 -0.57315 -0.55685 -0.53589 -0.52297 -0.50922 -0.47876 -0.44985 -0.44053 -0.42690 -0.41854 -0.40614 -0.40244 -0.39595 -0.39496 -0.37961 -0.36466 -0.36136 -0.35648 -0.34730 -0.34094 -0.32607 -0.32490 -0.31143 -0.30501 -0.29939 -0.28562 -0.28472 -0.27513 -0.24325 -0.23546 -0.23226 -0.21597 -0.20733</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.09465 -0.04949 -0.02841 -0.02594 -0.00434 0.03723 0.08988 0.09217 0.10192 0.10203 0.11164 0.11936 0.12488 0.12620 0.13002 0.13845 0.14543 0.15605 0.15977 0.16661 0.16906 0.17115 0.17635 0.19727 0.20213 0.21077 0.21584 0.22895 0.24409 0.25143 0.25586 0.26280 0.26947 0.27539 0.27784 0.28059 0.29351 0.29845 0.31726 0.31881 0.33176 0.33567 0.34463 0.34793 0.34821 0.35572 0.36519 0.36565 0.37105 0.37359 0.37841 0.39005 0.39857 0.40296 0.41138 0.41496 0.41656 0.42413 0.43169 0.43402 0.44435 0.45163 0.45630 0.46351 0.48393 0.48601 0.49702 0.51101 0.52488 0.54459 0.56592 0.57136 0.58453 0.60307 0.61796 0.62094 0.62378 0.63754 0.64547 0.65263 0.67465 0.69050 0.71058 0.73285 0.73566 0.75273 0.76000 0.78934 0.81559 0.82793 0.83682 0.90149 0.91270 0.91986 0.92406 0.93180 0.95755 0.98139 0.99539 1.01313 1.03156 1.04004 1.06483 1.09396 1.11133 1.12619 1.13557 1.15763 1.17972 1.19597 1.22183 1.27448 1.29406 1.31887 1.35103 1.36758 1.42282 1.47485 1.51140 1.64258 1.75520 22.26617 22.35843 22.48312 22.54713 22.56392 22.56563 22.56997 22.63715 22.66236 22.67888 22.68506 22.69297 22.70170 22.76988 22.78964 41.46884 41.55899</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="198">-18.81155 -18.76915 -10.04276 -9.93553 -9.93426 -9.92380 -9.92029 -9.91809 -9.91621 -9.90473 -9.89799 -9.89780 -9.89669 -9.89637 -9.89585 -9.89515 -9.89069 -1.01850 -0.93591 -0.79630 -0.76799 -0.72395 -0.70731 -0.68786 -0.66333 -0.64275 -0.60697 -0.57315 -0.55685 -0.53589 -0.52297 -0.50922 -0.47876 -0.44985 -0.44053 -0.42690 -0.41854 -0.40614 -0.40244 -0.39595 -0.39496 -0.37961 -0.36466 -0.36136 -0.35648 -0.34730 -0.34094 -0.32607 -0.32490 -0.31143 -0.30501 -0.29939 -0.28562 -0.28472 -0.27513 -0.24325 -0.23546 -0.23226 -0.21597 -0.20733 -0.09465 -0.04949 -0.02841 -0.02594 -0.00434 0.03723 0.08988 0.09217 0.10192 0.10203 0.11164 0.11936 0.12488 0.12620 0.13002 0.13845 0.14543 0.15605 0.15977 0.16661 0.16906 0.17115 0.17635 0.19727 0.20213 0.21077 0.21584 0.22895 0.24409 0.25143 0.25586 0.26280 0.26947 0.27539 0.27784 0.28059 0.29351 0.29845 0.31726 0.31881 0.33176 0.33567 0.34463 0.34793 0.34821 0.35572 0.36519 0.36565 0.37105 0.37359 0.37841 0.39005 0.39857 0.40296 0.41138 0.41496 0.41656 0.42413 0.43169 0.43402 0.44435 0.45163 0.45630 0.46351 0.48393 0.48601 0.49702 0.51101 0.52488 0.54459 0.56592 0.57136 0.58453 0.60307 0.61796 0.62094 0.62378 0.63754 0.64547 0.65263 0.67465 0.69050 0.71058 0.73285 0.73566 0.75273 0.76000 0.78934 0.81559 0.82793 0.83682 0.90149 0.91270 0.91986 0.92406 0.93180 0.95755 0.98139 0.99539 1.01313 1.03156 1.04004 1.06483 1.09396 1.11133 1.12619 1.13557 1.15763 1.17972 1.19597 1.22183 1.27448 1.29406 1.31887 1.35103 1.36758 1.42282 1.47485 1.51140 1.64258 1.75520 22.26617 22.35843 22.48312 22.54713 22.56392 22.56563 22.56997 22.63715 22.66236 22.67888 22.68506 22.69297 22.70170 22.76988 22.78964 41.46884 41.55899</array>
                        <matrix cols="198"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13236 0.85938 0.95222 0.89448 1.18184 0.99531 1.26766 0.41463 0.22847 0.51833 1.13251 0.85916 0.97102 0.87049 1.06382 1.28757 1.02869 0.23030 0.43342 0.38705 1.17426 0.81410 0.72163 0.71980 0.84385 0.95413 0.87701 0.06967 0.27097 0.14194 1.17428 0.81411 0.72232 0.70967 0.86179 0.93929 0.86706 0.09177 0.25917 0.13948 1.17446 0.81382 0.75994 0.42341 0.91239 0.90884 0.73526 -0.17117 -0.17366 0.15976 1.17443 0.81397 0.75790 0.39635 0.89859 0.90593 0.76747 -0.15086 -0.22486 0.16486 1.17432 0.81388 0.74798 0.49112 0.91788 0.87757 0.82053 -0.11712 -0.02635 0.23299 1.17439 0.81403 0.75353 0.54701 0.91769 0.92420 0.77283 0.10832 0.14363 0.25066 1.17440 0.81405 0.75155 0.55292 0.91334 0.91577 0.78012 0.08065 0.20114 0.25649 1.17439 0.81403 0.75185 0.56238 0.92510 0.91924 0.76852 0.08934 0.15692 0.22779 1.17441 0.81397 0.75608 0.56755 0.91152 0.95312 0.73810 0.09339 0.08673 0.22134 1.17444 0.81411 0.75940 0.52885 0.91612 0.93830 0.74036 0.01866 0.11532 0.22075 1.17440 0.81415 0.75337 0.54137 0.93428 0.91008 0.76763 0.14133 -0.03719 0.23656 1.17442 0.81416 0.75544 0.51816 0.91775 0.91590 0.76859 0.06141 0.07638 0.22400 1.17442 0.81414 0.75477 0.52590 0.91392 0.92109 0.76762 -0.00464 0.12496 0.24271 1.17465 0.81375 0.80371 0.27177 0.82682 0.88355 0.72305 0.09559 0.13560 0.17933 1.17442 0.81418 0.75450 0.53210 0.92997 0.89979 0.77310 0.14043 -0.00721 0.23251 0.51444 0.26518 0.50929 0.22262 0.51464 0.27121 0.51158 0.24694 0.51562 0.24381 0.51686 0.25453 0.51326 0.21726 0.51176 0.20776 0.51543 0.25243 0.51512 0.24933 0.51658 0.26237 0.51647 0.26167 0.51631 0.25899 0.47224 0.14414</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.444680 -0.264034 -0.587368 -0.578924 0.456957 0.496221 0.067186 -0.406283 -0.440421 -0.389567 -0.316204 -0.226334 -0.235989 -0.226205 -0.234897 0.092178 -0.243788 0.220382 0.268089 0.214145 0.241477 0.240569 0.228611 0.269483 0.280482 0.232148 0.235551 0.221042 0.221858 0.224697 0.383619</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">-7.80430906e-01 3.59860899e-01 -4.10545161e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9837 0.9147 -0.1044</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1869</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.2487 -84.7585 -104.5241</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1433 2.7817 -0.2563</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9284 8.4186 -11.3470 -0.1433 2.7817 -0.2563</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.2209 -27.6242 -11.2100 -22.8978 13.5500 -2.3721 -8.9870 -5.9304 -4.7371 -9.0929</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5098.5440 -1069.1175 -215.0790 -121.4628 145.0997 19.0296 19.6220 36.2516 12.5896 -1040.4034 -1080.8184 -267.4999 -27.6437 9.0735 -6.6920</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-729.5070878</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.114E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.324E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.1771844,6.2590205,-8.4362049,-0.1065052,2.0681285,-0.1905555</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7804309 0.3598609 -0.0410545</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.7498672"
                        y3="-2.85027432"
                        z3="-0.08265328">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000041420 0.000022850 -0.000011581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000056522 -0.000013570 0.000004493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000099802 0.000001601 -0.000044325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000066004 0.000009736 0.000060897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019099 -0.000012415 -0.000005959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021601 -0.000011792 0.000001577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014823 -0.000044662 0.000021457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000046910 -0.000001941 -0.000018828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000026724 -0.000001771 0.000000852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003878 0.000017693 -0.000004411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001087 0.000041199 0.000002878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000024910 0.000024576 0.000013810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005495 -0.000038084 -0.000015391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009437 0.000007134 -0.000002656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006235 0.000000290 0.000000416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000041798 0.000068671 -0.000018868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007184 0.000001034 0.000010212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000027849 -0.000015569 0.000021697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016463 0.000003799 0.000004024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009505 -0.000016021 -0.000008141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008768 -0.000000054 -0.000014905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009384 -0.000001415 -0.000004350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000993 0.000003662 0.000000072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000095 0.000003159 0.000001467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005673 -0.000017958 -0.000003382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000039 -0.000009952 -0.000013235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001169 -0.000003249 0.000011818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005318 0.000001079 0.000004129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002309 0.000008696 0.000000622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000373 0.000000689 -0.000001152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000023871 -0.000027416 0.000006761</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.55206691"
                        y3="-2.20992103"
                        z3="0.20935288"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.01407335"
                        y3="0.59115976"
                        z3="0.68614939"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.82225624"
                        y3="0.54538065"
                        z3="-0.63695029"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.50801287"
                        y3="0.65560882"
                        z3="0.41664823"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.30600273"
                        y3="0.35858192"
                        z3="-0.36001726"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.32306293"
                        y3="-0.48843244"
                        z3="0.1220488"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.13967296"
                        y3="1.92663152"
                        z3="0.42740498"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.22349247"
                        y3="1.43135745"
                        z3="-0.49008357"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.79392914"
                        y3="-0.90736963"
                        z3="0.06215366"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.71308952"
                        y3="-0.3249856"
                        z3="-0.14428572"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.51444474"
                        y3="2.08320369"
                        z3="0.15409034"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.30863583"
                        y3="0.94886349"
                        z3="-0.13461104"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.59770707"
                        y3="1.24873475"
                        z3="-0.20785336"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.16519153"
                        y3="-1.09324818"
                        z3="0.34275345"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.75713044"
                        y3="-1.86541441"
                        z3="0.09566354"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.07306102"
                        y3="-0.01522947"
                        z3="0.20978675"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.29417099"
                        y3="1.48135133"
                        z3="1.26591794"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.24281201"
                        y3="-0.30408631"
                        z3="1.2748043"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.64563427"
                        y3="1.47739723"
                        z3="-1.20669448"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.44734763"
                        y3="-0.29530212"
                        z3="-1.2482912"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.53021431"
                        y3="2.80802754"
                        z3="0.65953347"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.86056291"
                        y3="2.4134413"
                        z3="-0.81934677"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.08878541"
                        y3="-1.74172555"
                        z3="0.16275705"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.31082298"
                        y3="-1.21450158"
                        z3="-0.35757011"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.9649322"
                        y3="3.08205201"
                        z3="0.1706937"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.37758004"
                        y3="1.05795259"
                        z3="-0.34539506"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.29463527"
                        y3="2.08787837"
                        z3="-0.31712427"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.52814523"
                        y3="-2.07717695"
                        z3="0.66214438"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.13764344"
                        y3="-0.16010379"
                        z3="0.42649466"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.30257109"
                        y3="-3.73855104"
                        z3="-0.09752112"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,9,10,8,11,4,3,6,5,7,16,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.74987"
                        y3="-2.85027"
                        z3="-0.08265"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.55207"
                        y3="-2.20992"
                        z3="0.20935"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.01407"
                        y3="0.59116"
                        z3="0.68615"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.82226"
                        y3="0.54538"
                        z3="-0.63695"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.50801"
                        y3="0.65561"
                        z3="0.41665"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.3060"
                        y3="0.35858"
                        z3="-0.36002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.32306"
                        y3="-0.48843"
                        z3="0.12205"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.13967"
                        y3="1.92663"
                        z3="0.42741"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.22349"
                        y3="1.43136"
                        z3="-0.49008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.79393"
                        y3="-0.90737"
                        z3="0.06215"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.71309"
                        y3="-0.32499"
                        z3="-0.14429"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.51445"
                        y3="2.0832"
                        z3="0.15409"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.30864"
                        y3="0.94886"
                        z3="-0.13461"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.59771"
                        y3="1.24874"
                        z3="-0.20785"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.16519"
                        y3="-1.09325"
                        z3="0.34275"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.75713"
                        y3="-1.86541"
                        z3="0.09566"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.07306"
                        y3="-0.01523"
                        z3="0.20979"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.29417"
                        y3="1.48135"
                        z3="1.26592"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.24281"
                        y3="-0.30409"
                        z3="1.2748"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.64563"
                        y3="1.4774"
                        z3="-1.20669"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.44735"
                        y3="-0.2953"
                        z3="-1.24829"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.53021"
                        y3="2.80803"
                        z3="0.65953"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.86056"
                        y3="2.41344"
                        z3="-0.81935"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.08879"
                        y3="-1.74173"
                        z3="0.16276"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.31082"
                        y3="-1.2145"
                        z3="-0.35757"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.96493"
                        y3="3.08205"
                        z3="0.17069"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.37758"
                        y3="1.05795"
                        z3="-0.3454"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.29464"
                        y3="2.08788"
                        z3="-0.31712"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.52815"
                        y3="-2.07718"
                        z3="0.66214"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.13764"
                        y3="-0.1601"
                        z3="0.4265"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.30257"
                        y3="-3.73855"
                        z3="-0.09752"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <formula concise="C 15 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,9,10,8,11,4,3,6,5,7,16,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1;/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-19703.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=000078603-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000101 0.000030 0.014395 0.003787</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.331065e-07</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">1081.8833822433</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.749867"
                                 y3="-2.850274"
                                 z3="-0.082653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.552067"
                                 y3="-2.209921"
                                 z3="0.209353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.014073"
                                 y3="0.59116"
                                 z3="0.686149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.822256"
                                 y3="0.545381"
                                 z3="-0.63695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.508013"
                                 y3="0.655609"
                                 z3="0.416648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.306003"
                                 y3="0.358582"
                                 z3="-0.360017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.323063"
                                 y3="-0.488432"
                                 z3="0.122049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.139673"
                                 y3="1.926632"
                                 z3="0.427405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.223492"
                                 y3="1.431357"
                                 z3="-0.490084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.793929"
                                 y3="-0.90737"
                                 z3="0.062154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.71309"
                                 y3="-0.324986"
                                 z3="-0.144286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.514445"
                                 y3="2.083204"
                                 z3="0.15409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.308636"
                                 y3="0.948863"
                                 z3="-0.134611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.597707"
                                 y3="1.248735"
                                 z3="-0.207853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.165192"
                                 y3="-1.093248"
                                 z3="0.342753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.75713"
                                 y3="-1.865414"
                                 z3="0.095664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.073061"
                                 y3="-0.015229"
                                 z3="0.209787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.294171"
                                 y3="1.481351"
                                 z3="1.265918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.242812"
                                 y3="-0.304086"
                                 z3="1.274804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.645634"
                                 y3="1.477397"
                                 z3="-1.206694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.447348"
                                 y3="-0.295302"
                                 z3="-1.248291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.530214"
                                 y3="2.808028"
                                 z3="0.659533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.860563"
                                 y3="2.413441"
                                 z3="-0.819347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.088785"
                                 y3="-1.741726"
                                 z3="0.162757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.310823"
                                 y3="-1.214502"
                                 z3="-0.35757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.964932"
                                 y3="3.082052"
                                 z3="0.170694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.37758"
                                 y3="1.057953"
                                 z3="-0.345395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.294635"
                                 y3="2.087878"
                                 z3="-0.317124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.528145"
                                 y3="-2.077177"
                                 z3="0.662144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.137643"
                                 y3="-0.160104"
                                 z3="0.426495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.302571"
                                 y3="-3.738551"
                                 z3="-0.097521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,9,10,8,11,4,3,6,5,7,16,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.307736 0.000000 4.463081 2.891855 0.000000 4.959615 3.193224 1.565929 0.000000 3.752695 3.027881 1.519421 2.559760 0.000000 5.994623 3.884579 2.555642 1.520885 3.903608 0.000000 2.408809 2.471350 2.610587 3.396746 1.435244 4.730547 0.000000 4.842657 4.436114 2.523610 3.437111 1.419369 4.779419 2.441190 0.000000 7.360664 5.291783 3.545600 2.563680 4.879661 1.417586 5.901235 5.463572 0.000000 5.876182 3.593605 3.243430 2.546905 4.590781 1.420892 5.134462 5.701351 2.441134 0.000000 2.703456 3.697311 3.900214 4.644310 2.477615 6.061624 1.424719 2.805754 7.163832 6.536290 0.000000 4.997983 5.216288 3.842120 4.668792 2.476436 6.092310 2.834383 1.410395 6.799975 6.981946 2.434721 0.000000 4.106812 4.920166 4.386898 5.171189 2.869386 6.644749 2.464587 2.444646 7.555932 7.343756 1.406222 1.414502 0.000000 8.414535 6.217438 4.743433 3.864306 6.166167 2.463216 7.143084 6.801131 1.414734 2.824059 8.458722 8.162987 8.911691 0.000000 7.147458 4.849463 4.519005 3.849694 5.937105 2.461357 6.520120 6.991292 2.820292 1.411966 7.930622 8.312777 8.729482 2.444406 0.000000 1.409707 1.258486 3.069475 3.605813 2.553556 4.654337 1.488978 3.825703 6.001533 4.650926 2.501254 4.322401 3.805702 7.083361 5.977557 0.000000 8.325936 6.038107 5.145246 4.370422 6.618410 2.849741 7.411766 7.472731 2.450171 2.451969 8.798737 8.840350 9.437390 1.413503 1.415638 7.077268 0.000000 5.463313 3.931658 1.106158 2.185365 2.156612 2.819883 3.469639 2.612465 3.415694 3.661124 4.616240 4.012972 4.840543 4.554836 4.739789 4.096116 5.117905 0.000000 4.157149 2.323623 1.101803 2.170749 2.173208 2.714503 2.818961 3.372006 3.874409 2.888368 4.202786 4.590439 4.926663 4.855372 4.108109 2.797836 4.954695 1.786198 0.000000 5.614413 4.127468 2.191685 1.106552 2.819356 2.173806 3.800421 3.260372 2.676005 3.451414 4.834850 4.418709 5.096420 4.082750 4.625612 4.317846 4.882260 2.497469 3.081198 0.000000 4.255441 2.605633 2.177334 1.105008 2.738556 2.161294 3.096822 3.799688 3.356070 2.756508 4.304527 4.829054 5.040597 4.548851 4.121954 3.021786 4.858153 3.082403 2.531387 1.784239 0.000000 5.835647 5.132177 2.685870 3.512058 2.166193 4.664314 3.432805 1.096441 5.080803 5.732299 3.902160 2.172099 3.436101 6.382411 6.910713 4.712802 7.195574 2.335841 3.634203 3.160332 4.145021 0.000000 7.728282 5.837786 3.721661 2.770850 4.868482 2.177376 6.014738 5.176266 1.097552 3.436462 7.153153 6.457350 7.349236 2.179021 3.917831 6.361520 3.442775 3.435621 4.315442 2.435596 3.653066 4.649915 0.000000 4.970076 2.682439 3.184071 2.733951 4.329969 2.175263 4.586590 5.604172 3.432523 1.097041 5.980233 6.784272 6.946560 3.921084 2.182748 3.848488 3.448029 3.850432 2.590574 3.784288 2.603366 5.834741 4.338846 0.000000 2.277699 3.929441 4.776173 5.433575 3.457235 6.801249 2.169885 3.898307 7.986491 7.123763 1.092709 3.430871 2.174825 9.244017 8.505762 2.674034 9.477206 5.577572 4.922306 5.703841 4.927322 4.994700 8.050092 6.442336 0.000000 6.060780 6.297152 4.698885 5.477605 3.461874 6.857373 3.930198 2.175423 7.405056 7.849170 3.430823 1.095861 2.182164 8.764881 9.141206 5.418251 9.554056 4.679927 5.512722 5.072419 5.734828 2.498380 6.929257 7.740568 4.342704 0.000000 4.716794 5.854257 5.481714 6.227817 3.964359 7.715360 3.455414 3.440329 8.610389 8.414401 2.173360 2.184467 1.094976 9.978059 9.806412 4.674213 10.520259 5.911375 6.005747 6.098924 6.047835 4.344522 8.362355 7.990183 2.510412 2.521686 0.000000 9.442157 7.275450 5.606166 4.741704 6.990410 3.453147 8.053544 7.473236 2.179580 3.920318 9.326891 8.821675 9.672305 1.096271 3.439570 8.094832 2.179401 5.280013 5.811768 4.772550 5.481132 6.931886 2.506576 5.017333 10.157370 9.325552 10.721834 0.000000 7.356756 5.102077 5.268049 4.722189 6.630505 3.451905 7.053713 7.781092 3.916575 2.176222 8.463950 9.069186 9.374457 3.438521 1.096295 6.314303 2.180181 5.563650 4.677957 5.585825 4.845384 7.782606 5.014110 2.512447 8.939317 9.949448 10.438753 4.346741 0.000000 9.299682 7.000080 6.202856 5.466440 7.689053 3.945770 8.472546 8.536301 3.444581 3.445515 9.868633 9.913094 10.519952 2.181428 2.183651 8.083624 1.096032 6.127411 5.957297 5.959100 5.933182 8.225579 4.349081 4.354806 10.530762 10.613154 11.605164 2.513375 2.514196 0.000000 0.994651 2.344173 4.959613 5.329878 4.494923 6.172063 3.257592 5.691782 7.577561 5.832272 3.693802 5.951872 5.098777 8.514636 7.001673 1.960477 8.267860 5.987438 4.489744 6.093299 4.554370 6.635312 8.063869 4.831052 3.235974 7.025383 5.702944 9.576693 7.070780 9.182434 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.855189"
                                 y3="2.703524"
                                 z3="0.202709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.639003"
                                 y3="2.14909"
                                 z3="-0.124041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.005411"
                                 y3="-0.621027"
                                 z3="-0.660549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.84307"
                                 y3="-0.570076"
                                 z3="0.6546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.493026"
                                 y3="-0.744809"
                                 z3="-0.377143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.3160"
                                 y3="-0.324276"
                                 z3="0.366242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.345611"
                                 y3="0.363063"
                                 z3="-0.052115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.078446"
                                 y3="-2.037501"
                                 z3="-0.406122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.272999"
                                 y3="-1.365298"
                                 z3="0.466117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.75326"
                                 y3="0.966363"
                                 z3="-0.036237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.725846"
                                 y3="0.144202"
                                 z3="0.225146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.44361"
                                 y3="-2.249073"
                                 z3="-0.121904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.275064"
                                 y3="-1.150022"
                                 z3="0.196826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.636568"
                                 y3="-1.127549"
                                 z3="0.173497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.113779"
                                 y3="1.207227"
                                 z3="-0.327133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.829527"
                                 y3="1.758941"
                                 z3="-0.004787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.061386"
                                 y3="0.16056"
                                 z3="-0.224363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.328456"
                                 y3="-1.488247"
                                 z3="-1.26059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.21255"
                                 y3="0.293992"
                                 z3="-1.234311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.706438"
                                 y3="-1.518559"
                                 z3="1.207924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.444719"
                                 y3="0.244656"
                                 z3="1.285924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.440113"
                                 y3="-2.891605"
                                 z3="-0.661504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.949383"
                                 y3="-2.366001"
                                 z3="0.779945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.017387"
                                 y3="1.77632"
                                 z3="-0.113445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.35296"
                                 y3="1.007204"
                                 z3="0.461726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.85788"
                                 y3="-3.263127"
                                 z3="-0.153294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.337013"
                                 y3="-1.301854"
                                 z3="0.416333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.364497"
                                 y3="-1.942752"
                                 z3="0.259361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.43746"
                                 y3="2.209587"
                                 z3="-0.631055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.117619"
                                 y3="0.348102"
                                 z3="-0.449054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.440132"
                                 y3="3.607018"
                                 z3="0.23025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,9,10,8,11,4,3,6,5,7,16,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9578327 0.2391662 0.1960116</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= 8515 NPrTT= 43764 LenC2= 7593 LenP2D= 25117.</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= 198 RedAO= T EigKep= 6.85D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-729.204801555663</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.304389629888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099588074225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.364405664403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060016034514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.804971341958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.559434322445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.457440780174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.652469438216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.495105412100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037664631927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.506301025487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011195613387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.506885496131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000584470643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.506935350206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049854075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.506945630091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010279886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507061548943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115918851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507061071190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000477752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507061809930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000738740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507061824485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507061875034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507061875975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.507061875972</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">-729.507061875979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-729.507061876</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">7.257681484213e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.862919179535e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.325760586995e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153679.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138928 IEndB=      138928 NGot=   402653184 MDV=   208439706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439706 LenY=   208400061</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652672 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=198023981.</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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 4.41D+02 9.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 1.53D+02 2.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 6.22D-01 7.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 2.93D-04 1.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 5.66D-08 2.89D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 5.07D-12 3.96D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 1.26D-15 2.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 445 with 96 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 166.08 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">234.496 9.775 182.957 -15.776 -3.319 80.797</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">412.851 18.822 383.044 -44.468 -10.454 131.859</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">PT1779.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T09:19:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.81156 -18.76916 -10.04277 -9.93553 -9.93426 -9.92380 -9.92029 -9.91808 -9.91620 -9.90472 -9.89799 -9.89779 -9.89669 -9.89636 -9.89585 -9.89515 -9.89068 -1.01850 -0.93591 -0.79629 -0.76799 -0.72395 -0.70731 -0.68786 -0.66333 -0.64275 -0.60697 -0.57315 -0.55685 -0.53589 -0.52297 -0.50922 -0.47875 -0.44985 -0.44053 -0.42690 -0.41854 -0.40615 -0.40244 -0.39595 -0.39496 -0.37961 -0.36466 -0.36136 -0.35648 -0.34730 -0.34093 -0.32607 -0.32490 -0.31143 -0.30501 -0.29939 -0.28562 -0.28472 -0.27513 -0.24325 -0.23547 -0.23227 -0.21597 -0.20733</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.09465 -0.04949 -0.02841 -0.02593 -0.00434 0.03723 0.08988 0.09218 0.10193 0.10203 0.11164 0.11936 0.12488 0.12620 0.13001 0.13845 0.14543 0.15605 0.15977 0.16661 0.16907 0.17115 0.17635 0.19727 0.20213 0.21077 0.21584 0.22895 0.24409 0.25143 0.25587 0.26280 0.26947 0.27539 0.27784 0.28060 0.29351 0.29844 0.31727 0.31881 0.33177 0.33568 0.34464 0.34793 0.34821 0.35573 0.36520 0.36565 0.37105 0.37359 0.37841 0.39005 0.39859 0.40299 0.41139 0.41496 0.41656 0.42415 0.43169 0.43402 0.44436 0.45164 0.45631 0.46351 0.48393 0.48601 0.49703 0.51101 0.52488 0.54459 0.56592 0.57136 0.58454 0.60307 0.61797 0.62094 0.62378 0.63754 0.64548 0.65264 0.67465 0.69051 0.71058 0.73284 0.73566 0.75274 0.76001 0.78934 0.81559 0.82793 0.83683 0.90149 0.91270 0.91986 0.92407 0.93180 0.95754 0.98140 0.99539 1.01313 1.03156 1.04005 1.06483 1.09396 1.11132 1.12619 1.13556 1.15763 1.17972 1.19597 1.22184 1.27448 1.29407 1.31887 1.35102 1.36757 1.42282 1.47486 1.51140 1.64257 1.75519 22.26617 22.35844 22.48312 22.54713 22.56392 22.56563 22.56997 22.63715 22.66237 22.67888 22.68507 22.69297 22.70171 22.76989 22.78964 41.46883 41.55899</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.444673 -0.264032 -0.587318 -0.578939 0.456977 0.496273 0.067255 -0.406279 -0.440409 -0.389604 -0.316264 -0.226322 -0.236011 -0.226211 -0.234894 0.092156 -0.243787 0.220366 0.268067 0.214135 0.241462 0.240568 0.228613 0.269482 0.280488 0.232134 0.235552 0.221044 0.221852 0.224697 0.383622</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.061052 -0.264032 -0.098886 -0.123342 0.456977 0.496273 0.067255 -0.165711 -0.211796 -0.120122 -0.035776 0.005812 -0.000458 -0.005167 -0.013042 0.092156 -0.019090</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">-7.66444498e-01 -3.88648688e-01 4.20316296e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.34495710e+02 9.77538894e+00 1.82957315e+02 -1.57764871e+01 -3.31903078e+00 8.07971200e+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">-3.6192 -0.0004 0.0004 0.0006 4.8688 14.4107 32.3824 33.8338 52.0819</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">32.2936 33.5968 52.0436 59.6793 103.6143 115.3875 140.9470 231.0102 244.1601 281.2444 337.1421 356.5330 394.3882 406.8099 421.7923 475.0718 490.7393 533.9837 538.5804 590.9491 603.7370 614.5462 618.4987 691.8344 707.5716 713.4701 749.4074 766.8313 784.9075 796.0323 804.1129 851.2422 860.0167 898.4114 923.5809 976.5866 980.5002 987.5086 991.0817 992.8721 996.1006 1001.6473 1004.4698 1027.1693 1047.1233 1076.8267 1110.4493 1152.1264 1167.9087 1171.1012 1180.0012 1187.7666 1210.8336 1217.1189 1265.3035 1275.1148 1302.8178 1310.5785 1323.2475 1335.1302 1382.5247 1384.4247 1431.1729 1441.0278 1469.4029 1478.1577 1481.0123 1483.8670 1575.2039 1592.3362 1606.8894 1614.0014 1631.6462 2996.2363 3006.6475 3054.7617 3088.9617 3112.2886 3119.5457 3124.5551 3131.6969 3141.3429 3142.1646 3159.2537 3159.7158 3184.3085 3529.4618</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">5.2484 4.6786 6.1845 4.4793 4.4645 4.4689 4.9118 4.7304 5.4839 3.3657 2.3411 4.0573 4.9970 2.8554 3.1029 3.6554 4.2882 3.1193 6.1305 1.2586 4.3582 5.1124 5.7699 3.9132 2.1952 2.9031 2.0364 1.7914 1.3984 2.1060 3.8994 2.8311 1.2573 1.5517 1.4987 1.4744 1.3744 2.8084 2.6658 1.9753 3.8555 2.3008 1.3677 2.1939 2.2939 1.6180 1.7204 1.5141 1.2810 1.0711 1.0726 1.1200 2.4856 2.5234 1.3400 1.3481 1.4419 2.2166 1.3060 1.2695 7.3308 7.6469 2.1567 2.1752 1.1461 2.3379 1.1475 2.2615 6.4442 6.0602 6.2347 6.0672 7.6546 1.0592 1.0652 1.0991 1.1000 1.0863 1.0865 1.0867 1.0917 1.0911 1.0962 1.0967 1.1014 1.0961 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0032 0.0031 0.0099 0.0094 0.0282 0.0351 0.0575 0.1487 0.1926 0.1569 0.1568 0.3039 0.4579 0.2784 0.3252 0.4861 0.6085 0.5240 1.0477 0.2590 0.9359 1.1376 1.3005 1.1035 0.6475 0.8707 0.6738 0.6206 0.5076 0.7862 1.4855 1.2087 0.5479 0.7379 0.7532 0.8285 0.7785 1.6136 1.5428 1.1473 2.2539 1.3601 0.8130 1.3638 1.4819 1.1054 1.2499 1.1842 1.0295 0.8655 0.8799 0.9309 2.1471 2.2024 1.2640 1.2914 1.4419 2.2432 1.3473 1.3333 8.2556 8.6352 2.6027 2.6613 1.4580 3.0096 1.4829 2.9338 9.4209 9.0534 9.4850 9.3120 12.0067 5.6026 5.6737 6.0427 6.1839 6.1995 6.2294 6.2508 6.3081 6.3435 6.3770 6.4493 6.4788 6.5483 7.8101</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.2904 0.2997 1.0395 0.0164 0.4109 0.2988 0.2075 0.3198 0.4883 3.7421 0.5262 5.3156 1.4218 0.0845 10.2004 9.9413 8.3719 25.9657 0.7586 98.7897 37.2095 6.0761 3.1748 57.5914 56.4530 11.1621 2.2528 92.5182 2.9908 14.6371 4.9225 0.4909 0.1486 0.5930 3.5331 1.5013 0.3589 1.8445 6.2258 47.2520 228.1660 2.2250 0.3762 8.6321 10.1153 0.6908 75.6704 59.1620 25.4604 3.0084 0.5969 0.6767 0.6992 0.1847 5.3890 15.7541 6.4704 70.5850 3.2429 0.3592 0.1577 3.9756 4.0587 6.1917 4.9565 28.8816 19.6033 36.7873 26.2405 2.2513 9.5817 16.8033 306.1679 16.9589 34.1391 9.9001 8.8257 9.0267 0.0446 4.5559 15.0029 14.1562 38.9710 28.3306 27.6036 8.2444 47.8700</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">0.19 -0.01 0.18 0.12 -0.10 -0.12 -0.02 -0.13 -0.04 -0.02 -0.11 -0.04 -0.03 -0.06 -0.03 -0.03 -0.03 -0.02 0.04 -0.02 0.00 -0.10 -0.03 -0.05 0.05 0.06 0.10 -0.12 -0.02 -0.11 0.03 0.05 0.02 -0.11 0.04 -0.04 -0.04 0.08 0.00 0.04 0.15 0.14 -0.13 0.06 -0.07 0.11 -0.05 0.01 -0.05 0.15 0.05 -0.05 -0.17 0.00 0.01 -0.16 -0.07 0.03 -0.12 -0.05 -0.06 -0.14 -0.02 -0.15 -0.06 -0.07 0.12 0.06 0.17 -0.18 -0.09 -0.20 0.08 0.08 0.05 -0.17 0.07 -0.06 -0.05 0.14 0.00 0.11 0.21 0.23 -0.20 0.06 -0.14 -0.05 0.22 0.08 0.24 -0.03 0.17 -0.07 -0.03 0.22 -0.09 0.07 -0.09 0.01 0.08 -0.03 -0.01 0.13 -0.02 0.01 0.04 -0.04 0.01 0.05 -0.01 -0.02 0.00 0.01 0.05 0.02 -0.07 -0.03 0.03 0.17 0.06 -0.02 -0.18 -0.01 -0.05 0.02 0.06 -0.03 -0.07 0.03 -0.06 -0.02 -0.01 -0.05 0.18 0.08 -0.11 -0.17 -0.06 0.02 0.03 0.04 -0.12 0.01 0.04 0.08 -0.01 -0.02 0.08 -0.04 -0.05 0.17 0.03 0.01 0.18 -0.08 0.07 0.05 -0.11 -0.07 0.09 0.30 0.10 0.00 -0.31 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                        id="a28"
                        x3="5.294635"
                        y3="2.087878"
                        z3="-0.317124"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.528145"
                        y3="-2.077177"
                        z3="0.662144"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.137643"
                        y3="-0.160104"
                        z3="0.426495"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.302571"
                        y3="-3.738551"
                        z3="-0.097521"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,9,10,8,11,4,3,6,5,7,16,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s2s7;s14s15;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
