<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090323</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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="-4.0542"
                        y3="1.2345"
                        z3="0.0595"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.9586"
                        y3="1.9127"
                        z3="-0.2796"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.5352"
                        y3="0.9099"
                        z3="-1.7303"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2219"
                        y3="-0.5477"
                        z3="0.3016"/>
                  <atom elementType="C" id="a5" x3="2.3639" y3="0.3588" z3="0.6433"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.1034"
                        y3="-0.0867"
                        z3="0.2436"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.1383"
                        y3="-0.9944"
                        z3="-0.0856"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.5228"
                        y3="-1.8844"
                        z3="0.0386"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4246"
                        y3="1.2552"
                        z3="0.5052"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.5164"
                        y3="-0.3484"
                        z3="1.3800"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.8172"
                        y3="-2.3363"
                        z3="-0.3471"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4636"
                        y3="-0.5335"
                        z3="-0.1435"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.5051"
                        y3="-2.7769"
                        z3="-0.2851"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.7644"
                        y3="0.8033"
                        z3="0.1193"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.9357"
                        y3="1.0710"
                        z3="-0.5847"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.7468"
                        y3="1.6958"
                        z3="0.4430"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.0471"
                        y3="0.2671"
                        z3="-0.2781"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.0287"
                        y3="1.1317"
                        z3="1.3426"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.5360"
                        y3="-2.2718"
                        z3="0.0495"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.3206"
                        y3="2.0074"
                        z3="0.7421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.1488"
                        y3="-0.9777"
                        z3="2.1982"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.1308"
                        y3="-0.9585"
                        z3="0.7084"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.1935"
                        y3="0.3911"
                        z3="1.8247"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.5952"
                        y3="-3.0523"
                        z3="-0.6035"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.2238"
                        y3="-1.2656"
                        z3="-0.3998"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.7399"
                        y3="-3.8164"
                        z3="-0.4954"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.9759"
                        y3="2.7389"
                        z3="0.6441"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.3158"
                        y3="2.3574"
                        z3="-1.0777"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.0127"
                        y3="0.7833"
                        z3="-0.2798"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.1109"
                        y3="-0.5250"
                        z3="0.4758"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.8964"
                        y3="-0.1297"
                        z3="-1.2879"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</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/C14H14O3/c1-9(14(15)16)12-5-3-4-10-8-11(17-2)6-7-13(10)12/h3-9,15H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,13,11,8,16,9,12,5,7,14,4,6,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s6;s5;s7;s7;s8s11;s1s12;s2s3s5;s9s14;s1;s5;s8;s9;s10;s10;s10;s11;s12;s13;s16;s2;s17;s17;s17;/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-26617.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=000090323.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">000090323</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">14 17 15 28 15 5 6 8 10 15 18 7 9 11 12 13 19 16 20 21 22 23 13 24 14 25 26 16 27 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3613 1.4268 1.3594 0.981 1.2242 1.4976 1.4044 1.3952 1.5398 1.5304 1.0949 1.4154 1.4044 1.4043 1.4044 1.3918 1.0848 1.3951 1.085 1.0957 1.0958 1.0969 1.3952 1.088 1.3952 1.0861 1.0862 1.3917 1.0867 1.0949 1.0954 1.0954</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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">14 15 5 5 6 4 4 4 10 10 15 4 4 7 6 6 11 4 4 13 6 6 16 5 5 5 21 21 22 7 7 13 7 7 14 8 8 11 1 1 12 2 2 3 9 9 14 1 1 1 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">17 28 6 8 8 10 15 18 15 18 18 7 9 9 11 12 12 13 19 19 16 20 20 21 22 23 22 23 23 13 24 24 14 25 25 11 26 26 12 16 16 3 5 5 14 27 27 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">117.0638 111.8446 122.0295 117.2904 120.6801 113.6978 112.5523 109.8512 108.5404 104.3461 107.3596 119.2811 121.4525 119.2664 119.2697 119.2839 121.4464 120.0352 122.7995 117.1482 120.6796 123.0935 116.2139 111.711 112.4659 110.2648 109.0262 106.9517 106.1253 120.6771 120.612 118.7109 120.674 116.6828 122.6432 120.0568 120.0424 119.8999 119.9671 119.9915 120.0414 122.5256 112.9048 124.5684 120.0548 119.65 120.2946 107.1228 111.5913 111.5927 106.8952 106.8987 112.3673</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">17 17 14 14 14 28 28 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 4 15 15 15 18 18 18 4 4 10 10 18 18 4 4 9 9 4 4 7 7 6 6 12 12 6 6 11 11 4 4 19 19 6 6 20 20 7 7 24 24 7 7 25 25 1 1 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">14 14 17 17 17 15 15 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">12 16 29 30 31 3 5 10 15 18 10 15 18 7 9 7 9 13 19 13 19 21 22 23 21 22 23 21 22 23 2 3 2 3 2 3 11 12 11 12 16 20 16 20 13 24 13 24 14 25 14 25 11 26 11 26 14 27 14 27 8 26 8 26 1 16 1 16 9 27 9 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.0303 179.9958 -179.9827 63.3396 -63.3001 0.1067 179.7388 148.7507 -87.3119 32.2534 -31.2713 92.6661 -147.7686 179.9886 -0.0184 0.0113 -179.9956 -179.9898 -1.5374 -0.0115 178.4409 -46.8532 76.1276 -165.6396 -172.9379 -49.957 68.2758 72.8193 -164.1998 -45.967 178.9789 -1.3978 -54.2734 125.3499 57.9771 -122.3996 -0.0017 179.9945 -179.9949 0.0012 179.9997 1.3652 -0.0072 -178.6417 -0.0077 -179.9177 179.9962 0.0863 0.0051 -179.9911 -179.9988 0.005 0.002 179.6533 -178.5361 1.1152 0.0068 -179.7205 178.7317 -0.9956 0.0076 -179.6441 179.9193 0.2675 -179.9795 -0.0056 0.0165 179.9904 179.9735 -0.3009 -0.0004 179.7252</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">167</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= 7719 LenP2D= 25778.</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= 3.17D-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 18 out of a maximum of 167</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">0.00136 0.00318 0.00617 0.01158 0.01612 0.01977 0.02006 0.02035 0.02051 0.02090 0.02095 0.02096 0.02099 0.02152 0.02164 0.02169 0.02174 0.02174 0.02182 0.02256 0.02464 0.04336 0.04618 0.05226 0.05481 0.05524 0.06531 0.09886 0.10692 0.13675 0.14994 0.15478 0.15948 0.15997 0.16000 0.16004 0.16008 0.16019 0.16055 0.16082 0.16211 0.16342 0.16912 0.18787 0.19985 0.21925 0.22364 0.22598 0.23568 0.24079 0.24730 0.25049 0.25688 0.28904 0.29454 0.31889 0.33172 0.33813 0.34006 0.34171 0.34196 0.34241 0.34295 0.34530 0.34654 0.35061 0.35200 0.35264 0.35469 0.35744 0.36261 0.37815 0.39175 0.40199 0.41900 0.43161 0.43626 0.44612 0.45589 0.45906 0.46486 0.46614 0.47154 0.49048 0.51076 0.56352 0.88432</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.53020469D-09.</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">0.00039679 0.00000007</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="157">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 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="157">2.65011 2.76760 2.65491 1.88255 2.36014 2.91560 2.73415 2.64951 2.92332 2.89630 2.08303 2.74408 2.72113 2.70806 2.71255 2.69521 2.06679 2.62753 2.06533 2.08506 2.08319 2.08746 2.63566 2.07229 2.64150 2.06874 2.07001 2.70672 2.06768 2.07820 2.09303 2.09305 2.04687 1.90772 2.11009 2.09050 2.08257 1.99293 1.89771 1.90026 1.90393 1.89499 1.87024 2.07924 2.15432 2.04962 2.08382 2.09806 2.10129 2.11804 2.09119 2.07395 2.12232 2.09317 2.06717 1.92387 1.94387 1.92358 1.90353 1.89351 1.87411 2.10220 2.07730 2.10367 2.09772 2.06404 2.12142 2.10005 2.08375 2.09938 2.18886 1.99689 2.09741 2.12722 1.94589 2.21006 2.10106 2.12088 2.06120 1.83703 1.94130 1.94053 1.91597 1.91620 1.91161 -0.00450 3.12940 -3.13644 1.07281 -1.06264 0.04988 -3.08668 2.60195 -1.55088 0.48123 -0.54871 1.58165 -2.66942 -3.11705 0.02950 0.03356 -3.10308 3.12773 -0.01200 -0.02278 3.12067 -0.91451 1.20086 -3.00413 -3.04145 -0.92608 1.15212 1.20910 -2.95870 -0.88051 1.69490 -1.44137 -2.40474 0.74218 -0.35640 2.79052 -0.02121 3.12691 3.11572 -0.01935 -3.12733 0.04986 0.01914 -3.08685 -0.00246 -3.13831 3.13260 -0.00325 0.00698 -3.13822 -3.12803 0.00996 -0.00116 -3.13932 3.13859 0.00043 -0.00631 -3.13760 3.10020 -0.03109 0.01393 -3.13113 -3.13350 0.00463 3.13995 0.00646 0.00209 -3.13140 -3.14130 -0.00966 -0.00696 3.12468</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="157">-0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="157">-0.00001 -0.00003 -0.00007 0.00000 0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00006 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00001 -0.00001 0.00003 0.00000 0.00005 -0.00004 -0.00003 -0.00023 -0.00025 -0.00025 -0.00028 -0.00030 -0.00029 -0.00002 -0.00008 0.00003 -0.00003 0.00006 0.00001 0.00001 -0.00003 -0.00016 -0.00017 -0.00021 -0.00014 -0.00015 -0.00019 -0.00018 -0.00019 -0.00023 -0.00030 -0.00029 -0.00031 -0.00031 -0.00027 -0.00026 -0.00005 -0.00003 0.00001 0.00003 0.00003 0.00006 -0.00003 0.00000 0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00007 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="157">-0.00002 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00005 -0.00001 0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00006 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00023 -0.00020 0.00022 0.00021 0.00022 -0.00007 -0.00004 -0.00018 -0.00019 -0.00016 -0.00019 -0.00020 -0.00016 -0.00003 0.00004 -0.00003 0.00004 -0.00002 0.00003 -0.00003 0.00003 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00005 -0.00008 -0.00008 -0.00006 -0.00010 -0.00006 -0.00012 -0.00009 -0.00013 -0.00010 0.00004 0.00002 -0.00002 -0.00005 -0.00003 -0.00011 0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00004 0.00001 0.00001 0.00006 0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00006 0.00008 -0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="157">-0.00003 -0.00007 -0.00006 0.00001 0.00005 0.00005 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 0.00003 -0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00004 -0.00003 0.00005 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00006 -0.00024 -0.00021 0.00025 0.00022 0.00027 -0.00011 -0.00007 -0.00042 -0.00044 -0.00041 -0.00047 -0.00049 -0.00046 -0.00005 -0.00004 0.00000 0.00001 0.00004 0.00005 -0.00001 -0.00001 -0.00023 -0.00025 -0.00027 -0.00020 -0.00022 -0.00024 -0.00025 -0.00028 -0.00029 -0.00040 -0.00036 -0.00044 -0.00040 -0.00040 -0.00036 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 0.00001 -0.00004 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00004 0.00002 -0.00005 0.00000 0.00002 0.00005 0.00007 -0.00004 0.00003 -0.00003 0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="157">2.65008 2.76753 2.65485 1.88256 2.36019 2.91565 2.73416 2.64952 2.92333 2.89627 2.08301 2.74411 2.72112 2.70807 2.71254 2.69522 2.06680 2.62753 2.06533 2.08506 2.08319 2.08745 2.63566 2.07229 2.64150 2.06875 2.07001 2.70673 2.06769 2.07820 2.09304 2.09307 2.04688 1.90778 2.11011 2.09046 2.08257 1.99290 1.89770 1.90025 1.90393 1.89500 1.87028 2.07920 2.15438 2.04959 2.08385 2.09806 2.10126 2.11807 2.09117 2.07395 2.12235 2.09315 2.06716 1.92389 1.94387 1.92359 1.90351 1.89353 1.87409 2.10219 2.07726 2.10372 2.09773 2.06407 2.12138 2.10003 2.08374 2.09941 2.18884 1.99691 2.09741 2.12723 1.94590 2.21005 2.10105 2.12090 2.06119 1.83706 1.94132 1.94056 1.91598 1.91619 1.91155 -0.00473 3.12919 -3.13619 1.07303 -1.06237 0.04977 -3.08675 2.60153 -1.55133 0.48083 -0.54917 1.58116 -2.66987 -3.11710 0.02946 0.03356 -3.10307 3.12777 -0.01196 -0.02279 3.12067 -0.91474 1.20061 -3.00440 -3.04166 -0.92630 1.15187 1.20885 -2.95898 -0.88080 1.69450 -1.44172 -2.40518 0.74178 -0.35680 2.79016 -0.02122 3.12690 3.11571 -0.01936 -3.12733 0.04981 0.01915 -3.08690 -0.00243 -3.13828 3.13262 -0.00323 0.00699 -3.13820 -3.12801 0.00998 -0.00113 -3.13936 3.13862 0.00038 -0.00631 -3.13759 3.10025 -0.03103 0.01389 -3.13110 -3.13353 0.00467 3.13997 0.00645 0.00210 -3.13142 -3.14133 -0.00970 -0.00696 3.12466</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">0.000033 0.000005 0.001533 0.000397</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.128921e-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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">14 17 15 28 15 5 6 8 10 15 18 7 9 11 12 13 19 16 20 21 22 23 13 24 14 25 26 16 27 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4024 1.4645 1.4049 0.9962 1.2489 1.5429 1.4469 1.4021 1.547 1.5327 1.1023 1.4521 1.44 1.433 1.4354 1.4262 1.0937 1.3904 1.0929 1.1034 1.1024 1.1046 1.3947 1.0966 1.3978 1.0947 1.0954 1.4323 1.0942 1.0997 1.1076 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">14 15 5 5 6 4 4 4 10 10 15 4 4 7 6 6 11 4 4 13 6 6 16 5 5 5 21 21 22 7 7 13 7 7 14 8 8 11 1 1 12 2 2 3 9 9 14 1 1 1 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">17 28 6 8 8 10 15 18 15 18 18 7 9 9 11 12 12 13 19 19 16 20 20 21 22 23 22 23 23 13 24 24 14 25 25 11 26 26 12 16 16 3 5 5 14 27 27 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">117.2769 109.3046 120.8991 119.7766 119.3223 114.1866 108.7306 108.8769 109.0872 108.5747 107.157 119.1314 123.4337 117.4343 119.3943 120.2098 120.3948 121.355 119.8162 118.8287 121.5999 119.9297 118.4399 110.2296 111.3757 110.2129 109.0645 108.4903 107.3783 120.4469 119.0206 120.5316 120.1905 118.261 121.5482 120.3237 119.3901 120.2858 125.4126 114.4131 120.1729 121.881 111.4914 126.6269 120.382 121.5175 118.0979 105.2541 111.2282 111.1844 109.7772 109.7899 109.5271</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">17 17 14 14 14 28 28 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 4 15 15 15 18 18 18 4 4 10 10 18 18 4 4 9 9 4 4 7 7 6 6 12 12 6 6 11 11 4 4 19 19 6 6 20 20 7 7 24 24 7 7 25 25 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">14 14 17 17 17 15 15 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">12 16 29 30 31 3 5 10 15 18 10 15 18 7 9 7 9 13 19 13 19 21 22 23 21 22 23 21 22 23 2 3 2 3 2 3 11 12 11 12 16 20 16 20 13 24 13 24 14 25 14 25 11 26 11 26 14 27 14 27 8 26 8 26 1 16 1 16 9 27 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-0.2577 179.3016 -179.7048 61.4673 -60.8846 2.8579 -176.8537 149.0805 -88.8591 27.5727 -31.4385 90.6219 -152.9463 -178.594 1.69 1.9227 -177.7934 179.2057 -0.6877 -1.305 178.8015 -52.3978 68.8044 -172.124 -174.2624 -53.0603 66.0114 69.2766 -169.5212 -50.4496 97.1105 -82.5843 -137.7814 42.5238 -20.4201 159.8851 -1.2151 179.1586 178.5179 -1.1084 -179.1826 2.8568 1.0969 -176.8637 -0.1408 -179.8116 179.4848 -0.186 0.3997 -179.8068 -179.2228 0.5707 -0.0663 -179.8697 179.8282 0.0248 -0.3615 -179.7715 177.6285 -1.7815 0.7978 -179.4005 -179.5364 0.2653 179.9061 0.3703 0.1196 -179.4162 -179.9833 -0.5535 -0.3988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.0542"
                                 y3="1.2345"
                                 z3="0.0595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.9586"
                                 y3="1.9127"
                                 z3="-0.2796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.5352"
                                 y3="0.9099"
                                 z3="-1.7303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.2219"
                                 y3="-0.5477"
                                 z3="0.3016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="2.3639" y3="0.3588" z3="0.6433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.1034"
                                 y3="-0.0867"
                                 z3="0.2436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.1383"
                                 y3="-0.9944"
                                 z3="-0.0856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.5228"
                                 y3="-1.8844"
                                 z3="0.0386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.4246"
                                 y3="1.2552"
                                 z3="0.5052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.5164"
                                 y3="-0.3484"
                                 z3="1.3800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.8172"
                                 y3="-2.3363"
                                 z3="-0.3471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4636"
                                 y3="-0.5335"
                                 z3="-0.1435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.5051"
                                 y3="-2.7769"
                                 z3="-0.2851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.7644"
                                 y3="0.8033"
                                 z3="0.1193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.9357"
                                 y3="1.0710"
                                 z3="-0.5847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.7468"
                                 y3="1.6958"
                                 z3="0.4430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.0471"
                                 y3="0.2671"
                                 z3="-0.2781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.0287"
                                 y3="1.1317"
                                 z3="1.3426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.5360"
                                 y3="-2.2718"
                                 z3="0.0495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.3206"
                                 y3="2.0074"
                                 z3="0.7421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.1488"
                                 y3="-0.9777"
                                 z3="2.1982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.1308"
                                 y3="-0.9585"
                                 z3="0.7084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.1935"
                                 y3="0.3911"
                                 z3="1.8247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.5952"
                                 y3="-3.0523"
                                 z3="-0.6035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.2238"
                                 y3="-1.2656"
                                 z3="-0.3998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.7399"
                                 y3="-3.8164"
                                 z3="-0.4954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.9759"
                                 y3="2.7389"
                                 z3="0.6441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.3158"
                                 y3="2.3574"
                                 z3="-1.0777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.0127"
                                 y3="0.7833"
                                 z3="-0.2798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.1109"
                                 y3="-0.5250"
                                 z3="0.4758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.8964"
                                 y3="-0.1297"
                                 z3="-1.2879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O3/c1-9(14(15)16)12-5-3-4-10-8-11(17-2)6-7-13(10)12/h3-9,15H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,13,11,8,16,9,12,5,7,14,4,6,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s6;s5;s7;s7;s8s11;s1s12;s2s3s5;s9s14;s1;s5;s8;s9;s10;s10;s10;s11;s12;s13;s16;s2;s17;s17;s17;/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">0.9131291 0.2802774 0.2359924</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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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">1.13221 0.85947 0.93932 0.87999 0.99159 1.18711 1.29545 0.14523 0.34797 0.45508 1.13227 0.85946 0.94955 0.87130 1.13932 1.15254 1.18888 0.35098 0.37241 0.38444 1.13249 0.85918 0.97593 0.83754 1.15975 1.13885 1.09770 0.38714 0.39645 0.21488 1.17431 0.81379 0.75377 0.37392 0.91174 0.91619 0.78878 -0.20735 -0.07509 0.15972 1.17420 0.81397 0.72132 0.64620 0.89190 0.90603 0.87841 0.06001 0.13534 0.10561 1.17422 0.81367 0.75430 0.43163 0.93302 0.92476 0.80875 -0.11193 -0.11901 0.19138 1.17427 0.81367 0.75793 0.39423 0.93215 0.93177 0.78396 -0.24770 -0.17585 0.16034 1.17431 0.81397 0.75134 0.53717 0.94394 0.92300 0.78137 0.17695 0.04845 0.22284 1.17432 0.81395 0.75136 0.54628 0.93377 0.92990 0.77258 0.12433 0.09094 0.24711 1.17421 0.81427 0.72419 0.71298 0.88951 0.92126 0.91123 0.17390 0.20831 0.21304 1.17432 0.81397 0.75016 0.55640 0.93720 0.91849 0.78244 0.20036 0.10543 0.24588 1.17422 0.81390 0.74087 0.57356 0.93342 0.91643 0.82269 0.12669 0.24306 0.29637 1.17436 0.81406 0.75251 0.52650 0.92740 0.93773 0.76515 -0.00792 0.16430 0.23337 1.17437 0.81395 0.77746 0.26142 0.79776 0.95016 0.82665 -0.06484 -0.06358 0.17166 1.17461 0.81392 0.80832 0.21625 0.77113 0.76949 0.91303 0.12309 0.14909 0.10380 1.17430 0.81403 0.74766 0.54488 0.92053 0.93741 0.79224 0.06724 0.18278 0.23822 1.17427 0.81430 0.74876 0.67951 0.84294 0.86562 0.95956 0.15554 0.14876 0.17557 0.51671 0.23083 0.52235 0.24007 0.52257 0.24478 0.51240 0.24932 0.51565 0.26857 0.51276 0.23669 0.52089 0.24116 0.51988 0.22071 0.52163 0.24931 0.51574 0.23135 0.47729 0.14260 0.51657 0.23232 0.51644 0.25897 0.51628 0.25739</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1825 -0.6256 0.9355</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1401</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.7298 -91.3708 -105.4921</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.8013 3.4380 0.7244</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.4678 -0.1732 -14.2945 8.8013 3.4380 0.7244</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-38.1790 3.7972 4.3342 25.1608 -8.3648 -30.9346 -1.0449 5.2306 -13.7031 -13.4764</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3655.5106 -1152.9040 -403.2516 178.1068 -85.4395 46.5465 2.4363 -9.8693 -7.3274 -883.5093 -784.4641 -280.5821 -72.5141 -56.7171 15.2032</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.008695"
                                 y3="1.353248"
                                 z3="0.117092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.537199"
                                 y3="2.262067"
                                 z3="-0.67477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.891132"
                                 y3="0.491362"
                                 z3="-1.32173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.345317"
                                 y3="-0.629377"
                                 z3="0.326022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.514015"
                                 y3="0.288399"
                                 z3="0.741095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.009214"
                                 y3="-0.124816"
                                 z3="0.26245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.084297"
                                 y3="-1.029924"
                                 z3="-0.103047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.595461"
                                 y3="-1.968529"
                                 z3="-0.005457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.35965"
                                 y3="1.244262"
                                 z3="0.538686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.664771"
                                 y3="-0.442274"
                                 z3="1.472496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.778745"
                                 y3="-2.394148"
                                 z3="-0.41791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.439006"
                                 y3="-0.5583"
                                 z3="-0.155688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.53847"
                                 y3="-2.850869"
                                 z3="-0.377505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.730214"
                                 y3="0.777256"
                                 z3="0.136519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.071261"
                                 y3="0.972862"
                                 z3="-0.511913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.677303"
                                 y3="1.684624"
                                 z3="0.482428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.130863"
                                 y3="0.484422"
                                 z3="-0.244546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.127073"
                                 y3="1.082441"
                                 z3="1.400499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.618939"
                                 y3="-2.353213"
                                 z3="0.02083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.423035"
                                 y3="1.971995"
                                 z3="0.767367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.267936"
                                 y3="-1.02635"
                                 z3="2.320313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.207876"
                                 y3="-1.118605"
                                 z3="0.792164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.394686"
                                 y3="0.28948"
                                 z3="1.86234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.594969"
                                 y3="-3.071568"
                                 z3="-0.696162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.224819"
                                 y3="-1.268707"
                                 z3="-0.431818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.770202"
                                 y3="-3.891718"
                                 z3="-0.628189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.941639"
                                 y3="2.726099"
                                 z3="0.688989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.880607"
                                 y3="2.656087"
                                 z3="-1.522851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.020968"
                                 y3="1.128925"
                                 z3="-0.202705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.239041"
                                 y3="-0.351126"
                                 z3="0.474408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.009357"
                                 y3="0.078796"
                                 z3="-1.268007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O3/c1-9(14(15)16)12-5-3-4-10-8-11(17-2)6-7-13(10)12/h3-9,15H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,13,11,8,16,9,12,5,7,14,4,6,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s6;s5;s7;s7;s8s11;s1s12;s2s3s5;s9s14;s1;s5;s8;s9;s10;s10;s10;s11;s12;s13;s16;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.655954 0.000000 8.075910 2.321010 0.000000 5.713134 3.283689 3.233004 0.000000 6.638451 2.429110 2.488552 1.542872 0.000000 4.266340 3.613836 4.254644 1.446851 2.601256 0.000000 3.778898 4.927404 5.343632 2.499513 3.924080 1.452107 0.000000 6.515811 4.385521 3.612997 1.402062 2.548491 2.458868 2.841058 0.000000 3.674935 3.301536 4.700761 2.542177 3.035226 1.439960 2.471610 3.800076 0.000000 7.996443 3.632579 2.954762 2.594085 1.546954 3.881128 5.037988 2.965779 4.462327 0.000000 4.976121 5.722044 5.563345 2.859981 4.402456 2.490971 1.433041 2.447064 3.785332 5.208481 0.000000 2.488443 5.743390 6.521663 3.815521 5.104267 2.503325 1.435422 4.276475 2.838151 6.318270 2.489089 0.000000 6.212563 5.497763 4.827257 2.465964 3.874151 2.853220 2.454494 1.426244 4.291401 4.358622 1.394734 3.764365 0.000000 1.402376 5.532494 6.786048 4.315609 5.301550 2.869396 2.456081 5.125520 2.449368 6.645895 3.764761 1.397819 4.910378 0.000000 7.118014 1.404917 1.248934 2.499638 1.532658 3.360634 4.631090 3.329605 3.598412 2.508534 5.115480 5.730131 4.588466 5.840876 0.000000 2.382996 4.408467 5.973804 3.809895 4.425326 2.470827 2.839579 4.928950 1.390430 5.834525 4.272517 2.453180 5.120531 1.432337 4.903487 0.000000 1.464548 7.883165 9.086076 6.595984 7.710647 5.182616 4.322957 7.163628 4.894413 9.009449 5.220838 2.888124 6.578996 2.448281 8.221004 3.727741 0.000000 6.274402 2.422079 3.297244 2.167017 1.102290 2.704874 4.127425 3.401139 2.636797 2.166669 4.882321 5.095373 4.599553 5.028321 2.135608 3.959641 7.466018 0.000000 7.594251 4.668120 3.393015 2.164917 2.740055 3.454174 3.934513 1.093700 4.699148 2.617783 3.426138 5.369886 2.175932 6.198924 3.398704 5.913958 8.257241 3.734855 0.000000 4.521718 2.575576 4.310951 2.795089 2.684657 2.199635 3.470041 4.183248 1.092925 4.103017 4.681063 3.930101 4.958232 3.430502 3.106111 2.138970 5.838032 2.023835 4.907824 0.000000 7.966557 4.507570 3.994535 2.798436 2.188811 3.973320 4.981428 3.015639 4.635650 1.103367 5.073890 6.238496 4.249361 6.633231 3.472324 5.931492 8.910710 2.568001 2.733018 4.415334 0.000000 8.606847 4.046232 2.675980 2.941237 2.202596 4.364866 5.368088 2.860644 5.148755 1.102378 5.287502 6.737463 4.222961 7.222274 2.714174 6.526053 9.531868 3.089404 2.154980 4.886455 1.796452 0.000000 8.648370 3.711911 3.229957 3.535989 2.189546 4.703788 5.968487 4.052521 5.026667 1.104635 6.258257 7.175689 5.454273 7.347148 2.802774 6.381194 9.757718 2.446253 3.678079 4.450150 1.791847 1.778447 0.000000 5.105531 6.747068 6.571386 3.956570 5.498985 3.480935 2.186523 3.445666 4.655883 6.267466 1.096606 2.705739 2.168367 4.098242 6.177789 4.900736 5.035034 5.958639 4.334412 5.625991 6.076996 6.300968 7.329294 0.000000 2.791131 6.762118 7.384210 4.676453 6.060902 3.482903 2.178748 4.889442 3.932694 7.195544 2.692600 1.094728 4.082712 2.180277 6.683688 3.457285 2.596447 6.126013 5.960751 5.024642 7.056120 7.534297 8.108512 2.444708 0.000000 7.134632 6.402618 5.425182 3.447339 4.731723 3.948453 3.450334 2.183462 5.386692 4.968911 2.164756 4.651231 1.095404 5.885322 5.382614 6.190262 7.356654 5.540662 2.491195 6.037485 4.810683 4.639522 6.068116 2.504257 4.783194 0.000000 2.546470 4.704802 6.561880 4.711162 5.079169 3.470436 3.933201 5.918857 2.172815 6.487242 5.366049 3.427555 6.196041 2.173721 5.444738 1.094172 4.008460 4.445478 6.858915 2.483244 6.624332 7.253201 6.889331 5.970910 4.342953 7.272177 0.000000 7.200645 0.996204 2.397425 4.070593 3.296330 4.389964 5.596695 5.034000 4.091754 4.380280 6.333768 6.363938 6.092946 6.145309 1.972712 5.073405 8.398443 3.404431 5.248286 3.428227 5.336692 4.622687 4.399179 7.315752 7.339659 6.937434 5.305770 0.000000 2.049837 8.645755 9.995420 7.591662 8.628046 6.158687 5.388996 8.224543 5.710821 9.954320 6.319751 3.959721 7.674343 3.326831 9.098824 4.432339 1.099737 8.304396 9.317899 6.570919 9.863800 10.520000 10.651522 6.121855 3.690471 8.456233 4.470683 9.127598 0.000000 2.132209 8.283676 9.343230 6.591905 7.783957 5.239011 4.249249 7.039650 5.133989 8.960042 4.986423 2.877523 6.352488 2.771575 8.472715 4.102477 1.107582 7.561242 8.121695 6.127137 8.731090 9.483366 9.754251 4.695774 2.391713 7.061339 4.515331 8.886003 1.805670 0.000000 2.131679 7.878396 8.910208 6.589714 7.789837 5.233087 4.241755 7.029168 5.122717 9.111661 4.973550 2.872256 6.336744 2.766774 8.165013 4.092101 1.107597 7.684847 8.109665 6.102281 9.089058 9.520266 9.913601 4.680795 2.387373 7.041140 4.499883 8.304151 1.805823 1.809309 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8685323 0.2776482 0.2300266</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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 7700 LenP2D= 25629.</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= 3.61D-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="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= 193 194 194 194 194 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">-766.240212801624</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.248428843203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008216041580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.451684334817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203255491614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.812666715746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.639017619071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.506523233415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.693856517669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.564885886130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058362652715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.566830065575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001944179445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.566885409457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055343882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.566904764698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019355241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.566908002196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003237498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.566813090429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000094911767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.566813148216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.566813341584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.566813455054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.566813468662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.566813469458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.566813469570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.566813469586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.566813469577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-766.566813470</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.640048459138e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.111334038121e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.419701923243e+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">-7.17916663e-02 -2.46133499e-01 3.68051715e-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 8 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">-0.014547159 0.031980346 0.005438418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019104708 0.014041789 0.021982758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010482417 -0.003149366 -0.040234300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026987177 -0.014161993 -0.001191504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013378138 0.007926042 0.008919088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011995299 0.004259356 0.002638260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007133745 -0.001668552 -0.000953241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006348180 0.006589044 -0.000001633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020010878 0.021420708 0.000991585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010653453 0.001653438 0.005381581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007057854 -0.021503039 -0.003752793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004586531 -0.003201094 -0.001130225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020329739 -0.012459678 -0.005670769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004322567 -0.036007856 -0.008381804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016786348 -0.013259155 0.021031262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020974489 0.019877715 0.007077583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020310982 0.001396933 -0.002270255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002912465 0.007695656 0.002524971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006733375 0.002539983 0.002300911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006399139 0.001100879 0.001032926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003913816 -0.003795502 0.001647155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001519455 -0.005044862 -0.002654832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002555765 0.004273412 0.000379406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006223039 -0.001872707 -0.001156370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004368663 -0.001164647 -0.000857744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000926070 -0.006205782 -0.001318089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003774841 0.004550681 0.000545255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002706119 0.004071335 -0.010433887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002550023 0.006035436 0.001026990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001971591 -0.008823627 0.002270988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002942400 -0.007094894 -0.005181689</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040234300</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011415529</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">-766.588741020404</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588768517468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027497063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588768450019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588768711107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000261088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588768739584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588768751995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588768752145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588768752237</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">-766.588768752244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-766.588768752</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">7.628528710185e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.074547754315e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.401963849145e+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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.813636 -18.795610 -18.768469 -10.038421 -9.965746 -9.953011 -9.931032 -9.921815 -9.919819 -9.916430 -9.906415 -9.905938 -9.905606 -9.904692 -9.904211 -9.901826 -9.893517 -1.017995 -0.971078 -0.938275 -0.797343 -0.754824 -0.732946 -0.690422 -0.682189 -0.649357 -0.635873 -0.614090 -0.566491 -0.554626 -0.544623 -0.513178 -0.476336 -0.465541 -0.461530 -0.446351 -0.422650 -0.415096 -0.413039 -0.409523 -0.399934 -0.387632 -0.378744 -0.373172 -0.363074 -0.354711 -0.349426 -0.339828 -0.336856 -0.325386 -0.322987 -0.310121 -0.303311 -0.292412 -0.279565 -0.278419 -0.264430 -0.250811 -0.233593 -0.206130 -0.186339 -0.072505 -0.048804 -0.036421 -0.006430 0.035440 0.042252 0.052961 0.085060 0.089910 0.100762 0.101804 0.116359 0.124859 0.127957 0.129330 0.145799 0.154883 0.163719 0.165611 0.167091 0.169407 0.178050 0.182489 0.190576 0.193571 0.204639 0.209866 0.218211 0.226897 0.229520 0.244996 0.254339 0.258805 0.269583 0.277297 0.282153 0.287849 0.289932 0.301041 0.311800 0.320913 0.328305 0.336053 0.341080 0.346105 0.355448 0.362101 0.371253 0.378250 0.384653 0.393102 0.394811 0.399709 0.411066 0.414182 0.418148 0.422532 0.431087 0.448130 0.454523 0.456266 0.470731 0.482636 0.498246 0.505872 0.519613 0.524769 0.544644 0.562994 0.571829 0.581305 0.605018 0.620778 0.626120 0.636983 0.653333 0.686202 0.704455 0.711938 0.738513 0.753514 0.782728 0.785276 0.795607 0.811693 0.815586 0.830792 0.845751 0.862402 0.879558 0.912290 0.923464 0.952091 0.960430 0.980942 0.989280 0.998896 1.006568 1.028520 1.044858 1.059664 1.078740 1.088857 1.102556 1.115223 1.125417 1.171500 1.180701 1.209019 1.236847 1.249866 1.292171 1.307436 1.350786 1.379952 1.458429 1.472718 1.609497 1.705758 1.789510 22.267119 22.439779 22.482407 22.510219 22.567641 22.583992 22.588343 22.632514 22.663638 22.682641 22.723983 22.745002 22.774079 22.805692 41.450687 41.536344 41.557227</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.116106 29.116442 29.117013 15.957230 15.956510 15.958287 15.956492 15.954777 15.953590 15.953432 15.953492 15.954359 15.955087 15.952967 15.954298 15.954100 15.956564 2.512558 2.540862 2.857676 1.486531 1.532398 1.510308 1.620242 1.642253 1.642850 1.645158 1.573798 1.571901 1.595949 1.566031 1.572476 1.614919 1.250630 1.316417 1.400646 1.398586 1.184070 1.875133 1.586234 1.553551 1.296926 1.261923 1.442894 1.427521 1.670462 1.108271 1.405708 1.393787 1.310398 1.646112 1.310119 1.542674 1.714311 1.856928 2.351561 1.336661 1.483237 2.173594 1.431388 1.490036 1.603717 2.103107 1.587505 1.509978 1.578844 1.870565 1.694431 1.193550 1.208592 1.263239 1.333766 1.884305 1.243320 1.324280 1.604625 1.450397 1.324327 1.550746 1.173748 1.214169 1.371352 1.541147 1.363107 1.405394 1.694835 1.273196 1.614898 1.056345 1.045968 1.129405 1.773187 1.324462 1.367085 1.576320 1.551920 1.297427 1.712674 1.711191 1.504339 1.734451 1.529627 1.622026 1.807858 2.094526 1.559908 1.468060 1.572053 2.019673 2.062369 1.685259 1.957476 2.150111 1.983557 1.626504 1.782322 1.833605 2.328181 2.061497 1.675123 2.049733 2.183100 2.439681 2.397139 2.014110 1.876106 2.033384 2.177079 1.982927 1.999812 2.067685 2.427996 2.289342 2.284378 2.696752 3.046728 2.795435 2.404157 2.652453 2.670040 2.402042 2.528952 2.441465 2.716353 2.289146 2.676460 2.514239 2.609277 2.759323 2.530291 2.632087 2.986599 2.962276 2.905606 2.821009 2.947808 2.713684 2.871090 2.951074 2.857286 2.497862 2.971965 2.718237 2.682795 2.783842 2.789494 2.811508 2.656993 2.719548 2.836254 3.196302 2.994741 2.763291 2.816775 2.835908 2.834343 2.914350 2.939741 4.776216 5.203106 5.383957 57.410756 57.398749 57.405732 57.390824 57.406538 57.406094 57.403771 57.405426 57.395495 57.398286 57.403456 57.398980 57.392334 57.377837 105.854302 105.841600 105.841468</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.628528710185D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4057.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T21:54:15.000+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 O 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">-0.233419 -0.401147 -0.199896 0.390223 -0.332992 0.199207 0.475231 -0.373343 -0.384546 -0.742899 -0.484658 -0.641218 -0.287466 0.354985 0.157281 -0.419289 -0.564819 0.252467 0.237579 0.232647 0.238274 0.215784 0.250542 0.237955 0.259412 0.229058 0.252908 0.380110 0.251107 0.224596 0.226327</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="56">-9.95301 -9.93103 -9.92182 -9.91982 -9.91643 -9.90642 -9.90594 -9.90561 -9.90469 -9.90421 -9.90183 -9.89352 -1.01799 -0.97108 -0.93828 -0.79734 -0.75482 -0.73295 -0.69042 -0.68219 -0.64936 -0.63587 -0.61409 -0.56649 -0.55463 -0.54462 -0.51318 -0.47634 -0.46554 -0.46153 -0.44635 -0.42265 -0.41510 -0.41304 -0.40952 -0.39993 -0.38763 -0.37874 -0.37317 -0.36307 -0.35471 -0.34943 -0.33983 -0.33686 -0.32539 -0.32299 -0.31012 -0.30331 -0.29241 -0.27956 -0.27842 -0.26443 -0.25081 -0.23359 -0.20613 -0.18634</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.07251 -0.04880 -0.03642 -0.00643 0.03544 0.04225 0.05296 0.08506 0.08991 0.10076 0.10180 0.11636 0.12486 0.12796 0.12933 0.14580 0.15488 0.16372 0.16561 0.16709 0.16941 0.17805 0.18249 0.19058 0.19357 0.20464 0.20987 0.21821 0.22690 0.22952 0.24500 0.25434 0.25881 0.26958 0.27730 0.28215 0.28785 0.28993 0.30104 0.31180 0.32091 0.32830 0.33605 0.34108 0.34611 0.35545 0.36210 0.37125 0.37825 0.38465 0.39310 0.39481 0.39971 0.41107 0.41418 0.41815 0.42253 0.43109 0.44813 0.45452 0.45627 0.47073 0.48264 0.49825 0.50587 0.51961 0.52477 0.54464 0.56299 0.57183 0.58131 0.60502 0.62078 0.62612 0.63698 0.65333 0.68620 0.70445 0.71194 0.73851 0.75351 0.78273 0.78528 0.79561 0.81169 0.81559 0.83079 0.84575 0.86240 0.87956 0.91229 0.92346 0.95209 0.96043 0.98094 0.98928 0.99890 1.00657 1.02852 1.04486 1.05966 1.07874 1.08886 1.10256 1.11522 1.12542 1.17150 1.18070 1.20902 1.23685 1.24987 1.29217 1.30744 1.35079 1.37995 1.45843 1.47272 1.60950 1.70576 1.78951 22.26712 22.43978 22.48241 22.51022 22.56764 22.58399 22.58834 22.63251 22.66364 22.68264 22.72398 22.74500 22.77408 22.80569 41.45069 41.53634 41.55723</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="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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">1.13234 0.85935 0.94588 0.90200 0.96437 1.17038 1.29349 0.15870 0.37107 0.46590 1.13238 0.85936 0.95507 0.88907 1.23672 1.06318 1.14134 0.47894 0.29678 0.36768 1.13254 0.85915 0.97790 0.84893 1.03315 1.22212 1.11935 0.30228 0.41914 0.31262 1.17439 0.81382 0.75073 0.42850 0.88322 0.90168 0.79041 -0.18396 -0.08285 0.18771 1.17426 0.81403 0.72111 0.65086 0.88121 0.90925 0.85914 0.05892 0.14414 0.09045 1.17432 0.81377 0.74794 0.50577 0.90667 0.90694 0.79768 -0.13256 -0.09056 0.19880 1.17436 0.81376 0.75378 0.45828 0.91058 0.91357 0.77712 -0.25202 -0.16394 0.16414 1.17436 0.81402 0.74980 0.56645 0.93775 0.90826 0.77648 0.16869 0.05433 0.21929 1.17436 0.81396 0.75238 0.55525 0.93869 0.91695 0.76213 0.10347 0.09265 0.24566 1.17423 0.81432 0.72299 0.72313 0.88445 0.91277 0.91381 0.17362 0.21061 0.20831 1.17437 0.81400 0.75095 0.56722 0.93523 0.90477 0.77765 0.18476 0.11254 0.24573 1.17426 0.81398 0.73947 0.57741 0.91873 0.90796 0.82390 0.13090 0.21561 0.29293 1.17439 0.81411 0.75217 0.53542 0.91714 0.92640 0.76706 -0.01210 0.15878 0.23459 1.17446 0.81399 0.77470 0.32144 0.78221 0.93273 0.81621 -0.06416 -0.05970 0.17991 1.17473 0.81385 0.81057 0.25506 0.76563 0.77557 0.86567 0.13461 0.07964 0.12648 1.17435 0.81404 0.74901 0.56450 0.91352 0.92825 0.78332 0.05822 0.17802 0.23966 1.17435 0.81432 0.74837 0.68736 0.79887 0.88762 0.94895 0.13014 0.16679 0.17985 0.51409 0.23608 0.51660 0.25094 0.51572 0.22999 0.50906 0.25843 0.50975 0.25224 0.51057 0.26355 0.51656 0.24658 0.51524 0.23477 0.51640 0.25775 0.51174 0.23668 0.47250 0.15175 0.51301 0.24133 0.51154 0.26627 0.51152 0.26623</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O C C C C C C C C C C C C 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">-0.263465 -0.420531 -0.227168 0.336358 -0.303354 0.171245 0.450366 -0.369434 -0.355504 -0.738239 -0.467214 -0.595160 -0.267947 0.328226 0.198193 -0.402899 -0.536609 0.249829 0.232463 0.254294 0.232510 0.238010 0.225883 0.236865 0.249991 0.225855 0.251580 0.375749 0.245660 0.222192 0.222256</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.50232712e-01 -1.43614200e-01 1.50191628e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1611 -0.3650 0.3817</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2247</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.0211 -91.5470 -101.8679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.1059 8.7425 -1.2581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1242 2.5983 -7.7226 8.1059 8.7425 -1.2581</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-142.2355 5.7623 -10.7241 19.0112 -6.7705 9.1348 -2.2458 16.4738 -21.3976 -11.6202</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4058.2807 -1232.8919 -379.7175 154.5644 152.8787 125.2979 -14.7946 -20.1205 -37.0458 -923.0632 -830.5867 -272.7157 -36.6101 -51.7104 61.7341</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">-766.5887688</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.589E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.595E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8097411,1.9318096,-5.7415507,6.0265331,6.499868,-0.935375</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H14O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8502327 -0.1436142 0.1501916</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.00869504"
                        y3="1.3532481"
                        z3="0.11709174">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010708 -0.000023009 0.000011187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007050 -0.000016247 0.000000903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000020777 -0.000005622 -0.000022457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004416 -0.000010914 -0.000000368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002303 0.000025824 -0.000014795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007153 0.000015891 0.000005208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001907 0.000003950 -0.000000751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001770 0.000007428 -0.000005852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009319 -0.000008352 -0.000001984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004162 -0.000000892 -0.000001229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006247 -0.000010292 -0.000009125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004759 -0.000007211 0.000001742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006097 -0.000005566 -0.000005647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008639 0.000006639 -0.000002349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000028438 0.000023205 0.000034463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006339 0.000002257 0.000008116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017113 0.000018106 0.000006997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000646 -0.000007042 0.000002165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003776 0.000002576 -0.000006748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003504 -0.000003119 0.000008975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004763 -0.000004762 -0.000003782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000263 -0.000001989 -0.000003198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001118 -0.000001132 -0.000003154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002546 0.000004574 -0.000006638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004792 -0.000000623 -0.000001472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005193 0.000004388 -0.000011190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005055 -0.000002889 0.000005939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002655 0.000012902 0.000005729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001996 -0.000003921 0.000004708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000580 -0.000008567 0.000002043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000962 -0.000005591 0.000002563</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.53719899"
                        y3="2.26206672"
                        z3="-0.67477034"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.89113208"
                        y3="0.49136187"
                        z3="-1.32173041"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.34531729"
                        y3="-0.6293772"
                        z3="0.3260223"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.51401532"
                        y3="0.28839867"
                        z3="0.74109493"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.00921351"
                        y3="-0.12481613"
                        z3="0.26244998"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.08429739"
                        y3="-1.02992414"
                        z3="-0.10304717"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.59546109"
                        y3="-1.96852909"
                        z3="-0.00545728"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.35965006"
                        y3="1.2442615"
                        z3="0.53868626"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.66477087"
                        y3="-0.4422738"
                        z3="1.47249607"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.77874459"
                        y3="-2.39414777"
                        z3="-0.41791049"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4390059"
                        y3="-0.55830001"
                        z3="-0.15568757"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.53847039"
                        y3="-2.85086906"
                        z3="-0.37750479"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73021375"
                        y3="0.77725646"
                        z3="0.13651923"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.07126126"
                        y3="0.97286228"
                        z3="-0.51191279"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.67730338"
                        y3="1.68462407"
                        z3="0.48242819"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.13086312"
                        y3="0.48442188"
                        z3="-0.2445455"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1270727"
                        y3="1.08244103"
                        z3="1.40049947"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.61893857"
                        y3="-2.35321302"
                        z3="0.02082973"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.42303471"
                        y3="1.97199454"
                        z3="0.76736669"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.2679357"
                        y3="-1.02635046"
                        z3="2.32031327"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.20787601"
                        y3="-1.11860456"
                        z3="0.79216406"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.39468614"
                        y3="0.28947969"
                        z3="1.86233961"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.59496934"
                        y3="-3.07156789"
                        z3="-0.69616234"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.2248194"
                        y3="-1.26870698"
                        z3="-0.43181827"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.77020204"
                        y3="-3.89171825"
                        z3="-0.62818934"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.9416392"
                        y3="2.72609937"
                        z3="0.68898935"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.88060722"
                        y3="2.65608733"
                        z3="-1.52285071"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.02096761"
                        y3="1.12892516"
                        z3="-0.20270475"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.23904069"
                        y3="-0.35112587"
                        z3="0.47440825"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.00935738"
                        y3="0.07879557"
                        z3="-1.26800736"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14O3/c1-9(14(15)16)12-5-3-4-10-8-11(17-2)6-7-13(10)12/h3-9,15H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,13,11,8,16,9,12,5,7,14,4,6,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s6;s5;s7;s7;s8s11;s1s12;s2s3s5;s9s14;s1;s5;s8;s9;s10;s10;s10;s11;s12;s13;s16;s2;s17;s17;s17;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090323</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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(C14H14O3)]</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="-4.0087"
                        y3="1.35325"
                        z3="0.11709"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.5372"
                        y3="2.26207"
                        z3="-0.67477"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.89113"
                        y3="0.49136"
                        z3="-1.32173"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.34532"
                        y3="-0.62938"
                        z3="0.32602"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.51402"
                        y3="0.2884"
                        z3="0.7411"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.00921"
                        y3="-0.12482"
                        z3="0.26245"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0843"
                        y3="-1.02992"
                        z3="-0.10305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.59546"
                        y3="-1.96853"
                        z3="-0.00546"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.35965"
                        y3="1.24426"
                        z3="0.53869"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.66477"
                        y3="-0.44227"
                        z3="1.4725"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.77875"
                        y3="-2.39415"
                        z3="-0.41791"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.43901"
                        y3="-0.5583"
                        z3="-0.15569"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.53847"
                        y3="-2.85087"
                        z3="-0.37751"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73021"
                        y3="0.77726"
                        z3="0.13652"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.07126"
                        y3="0.97286"
                        z3="-0.51191"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.6773"
                        y3="1.68462"
                        z3="0.48243"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.13086"
                        y3="0.48442"
                        z3="-0.24455"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.12707"
                        y3="1.08244"
                        z3="1.4005"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.61894"
                        y3="-2.35321"
                        z3="0.02083"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.42304"
                        y3="1.9720"
                        z3="0.76737"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.26794"
                        y3="-1.02635"
                        z3="2.32031"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.20788"
                        y3="-1.11861"
                        z3="0.79216"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.39469"
                        y3="0.28948"
                        z3="1.86234"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.59497"
                        y3="-3.07157"
                        z3="-0.69616"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.22482"
                        y3="-1.26871"
                        z3="-0.43182"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.7702"
                        y3="-3.89172"
                        z3="-0.62819"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.94164"
                        y3="2.7261"
                        z3="0.68899"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.88061"
                        y3="2.65609"
                        z3="-1.52285"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.02097"
                        y3="1.12892"
                        z3="-0.20271"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.23904"
                        y3="-0.35113"
                        z3="0.47441"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.00936"
                        y3="0.0788"
                        z3="-1.26801"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</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/C14H14O3/c1-9(14(15)16)12-5-3-4-10-8-11(17-2)6-7-13(10)12/h3-9,15H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,13,11,8,16,9,12,5,7,14,4,6,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s6;s5;s7;s7;s8s11;s1s12;s2s3s5;s9s14;s1;s5;s8;s9;s10;s10;s10;s11;s12;s13;s16;s2;s17;s17;s17;/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-27530.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=000090323-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000090323</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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">0.000107 0.000038 0.033453 0.007367</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.840988e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1143.1422817992</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">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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="-4.008695"
                                 y3="1.353248"
                                 z3="0.117092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.537199"
                                 y3="2.262067"
                                 z3="-0.67477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.891132"
                                 y3="0.491362"
                                 z3="-1.32173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.345317"
                                 y3="-0.629377"
                                 z3="0.326022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.514015"
                                 y3="0.288399"
                                 z3="0.741095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.009214"
                                 y3="-0.124816"
                                 z3="0.26245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.084297"
                                 y3="-1.029924"
                                 z3="-0.103047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.595461"
                                 y3="-1.968529"
                                 z3="-0.005457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.35965"
                                 y3="1.244262"
                                 z3="0.538686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.664771"
                                 y3="-0.442274"
                                 z3="1.472496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.778745"
                                 y3="-2.394148"
                                 z3="-0.41791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.439006"
                                 y3="-0.5583"
                                 z3="-0.155688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.53847"
                                 y3="-2.850869"
                                 z3="-0.377505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.730214"
                                 y3="0.777256"
                                 z3="0.136519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.071261"
                                 y3="0.972862"
                                 z3="-0.511913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.677303"
                                 y3="1.684624"
                                 z3="0.482428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.130863"
                                 y3="0.484422"
                                 z3="-0.244546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.127073"
                                 y3="1.082441"
                                 z3="1.400499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.618939"
                                 y3="-2.353213"
                                 z3="0.02083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.423035"
                                 y3="1.971995"
                                 z3="0.767367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.267936"
                                 y3="-1.02635"
                                 z3="2.320313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.207876"
                                 y3="-1.118605"
                                 z3="0.792164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.394686"
                                 y3="0.28948"
                                 z3="1.86234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.594969"
                                 y3="-3.071568"
                                 z3="-0.696162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.224819"
                                 y3="-1.268707"
                                 z3="-0.431818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.770202"
                                 y3="-3.891718"
                                 z3="-0.628189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.941639"
                                 y3="2.726099"
                                 z3="0.688989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.880607"
                                 y3="2.656087"
                                 z3="-1.522851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.020968"
                                 y3="1.128925"
                                 z3="-0.202705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.239041"
                                 y3="-0.351126"
                                 z3="0.474408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.009357"
                                 y3="0.078796"
                                 z3="-1.268007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O3/c1-9(14(15)16)12-5-3-4-10-8-11(17-2)6-7-13(10)12/h3-9,15H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,13,11,8,16,9,12,5,7,14,4,6,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s6;s5;s7;s7;s8s11;s1s12;s2s3s5;s9s14;s1;s5;s8;s9;s10;s10;s10;s11;s12;s13;s16;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.655954 0.000000 8.075910 2.321010 0.000000 5.713134 3.283689 3.233004 0.000000 6.638451 2.429110 2.488552 1.542872 0.000000 4.266339 3.613836 4.254645 1.446851 2.601256 0.000000 3.778898 4.927403 5.343631 2.499512 3.924080 1.452106 0.000000 6.515810 4.385521 3.612996 1.402062 2.548491 2.458868 2.841057 0.000000 3.674935 3.301535 4.700761 2.542177 3.035226 1.439961 2.471610 3.800076 0.000000 7.996443 3.632579 2.954761 2.594085 1.546955 3.881128 5.037987 2.965779 4.462328 0.000000 4.976121 5.722045 5.563345 2.859981 4.402456 2.490971 1.433041 2.447064 3.785333 5.208482 0.000000 2.488443 5.743390 6.521663 3.815521 5.104266 2.503325 1.435422 4.276475 2.838152 6.318270 2.489089 0.000000 6.212563 5.497763 4.827257 2.465964 3.874151 2.853220 2.454494 1.426245 4.291401 4.358623 1.394734 3.764364 0.000000 1.402376 5.532494 6.786048 4.315609 5.301550 2.869396 2.456081 5.125520 2.449369 6.645895 3.764761 1.397819 4.910377 0.000000 7.118014 1.404918 1.248933 2.499637 1.532658 3.360634 4.631089 3.329604 3.598412 2.508534 5.115480 5.730131 4.588465 5.840876 0.000000 2.382996 4.408466 5.973804 3.809894 4.425325 2.470827 2.839579 4.928949 1.390429 5.834525 4.272516 2.453180 5.120530 1.432338 4.903486 0.000000 1.464548 7.883165 9.086075 6.595984 7.710647 5.182616 4.322958 7.163628 4.894413 9.009449 5.220838 2.888124 6.578995 2.448281 8.221003 3.727741 0.000000 6.274402 2.422078 3.297243 2.167017 1.102289 2.704875 4.127425 3.401138 2.636797 2.166669 4.882321 5.095373 4.599553 5.028322 2.135607 3.959641 7.466019 0.000000 7.594251 4.668121 3.393015 2.164917 2.740056 3.454175 3.934513 1.093700 4.699148 2.617783 3.426139 5.369886 2.175933 6.198924 3.398703 5.913958 8.257241 3.734854 0.000000 4.521718 2.575576 4.310951 2.795090 2.684657 2.199636 3.470041 4.183249 1.092925 4.103018 4.681064 3.930102 4.958233 3.430503 3.106111 2.138970 5.838033 2.023835 4.907824 0.000000 7.966557 4.507570 3.994534 2.798437 2.188810 3.973321 4.981427 3.015639 4.635650 1.103366 5.073890 6.238497 4.249362 6.633231 3.472324 5.931491 8.910710 2.568000 2.733017 4.415334 0.000000 8.606847 4.046233 2.675980 2.941237 2.202597 4.364867 5.368087 2.860644 5.148756 1.102378 5.287502 6.737463 4.222962 7.222275 2.714175 6.526052 9.531868 3.089404 2.154979 4.886455 1.796451 0.000000 8.648370 3.711911 3.229957 3.535990 2.189547 4.703788 5.968486 4.052522 5.026667 1.104635 6.258258 7.175689 5.454273 7.347148 2.802774 6.381194 9.757718 2.446253 3.678079 4.450150 1.791846 1.778448 0.000000 5.105532 6.747068 6.571386 3.956569 5.498985 3.480934 2.186523 3.445666 4.655884 6.267466 1.096606 2.705740 2.168366 4.098242 6.177788 4.900736 5.035034 5.958639 4.334413 5.625992 6.076996 6.300967 7.329293 0.000000 2.791131 6.762118 7.384209 4.676452 6.060901 3.482903 2.178748 4.889441 3.932694 7.195544 2.692599 1.094727 4.082711 2.180277 6.683687 3.457284 2.596447 6.126013 5.960751 5.024643 7.056120 7.534296 8.108512 2.444708 0.000000 7.134632 6.402618 5.425181 3.447339 4.731723 3.948453 3.450334 2.183461 5.386692 4.968910 2.164756 4.651231 1.095404 5.885321 5.382614 6.190262 7.356654 5.540662 2.491195 6.037486 4.810683 4.639522 6.068116 2.504256 4.783194 0.000000 2.546469 4.704801 6.561879 4.711162 5.079168 3.470435 3.933200 5.918857 2.172814 6.487242 5.366049 3.427555 6.196041 2.173721 5.444738 1.094171 4.008460 4.445478 6.858915 2.483244 6.624331 7.253201 6.889331 5.970910 4.342952 7.272176 0.000000 7.200645 0.996204 2.397425 4.070592 3.296329 4.389964 5.596694 5.034000 4.091754 4.380281 6.333769 6.363938 6.092946 6.145309 1.972712 5.073404 8.398443 3.404431 5.248286 3.428227 5.336691 4.622687 4.399180 7.315752 7.339659 6.937433 5.305770 0.000000 2.049837 8.645755 9.995420 7.591662 8.628046 6.158687 5.388996 8.224544 5.710822 9.954321 6.319751 3.959721 7.674343 3.326831 9.098824 4.432340 1.099737 8.304396 9.317899 6.570919 9.863801 10.520000 10.651522 6.121855 3.690472 8.456233 4.470683 9.127598 0.000000 2.132209 8.283676 9.343231 6.591905 7.783957 5.239011 4.249249 7.039651 5.133990 8.960042 4.986423 2.877523 6.352488 2.771575 8.472715 4.102477 1.107582 7.561243 8.121695 6.127138 8.731091 9.483366 9.754252 4.695775 2.391713 7.061339 4.515332 8.886003 1.805670 0.000000 2.131678 7.878395 8.910208 6.589713 7.789836 5.233086 4.241755 7.029167 5.122717 9.111661 4.973550 2.872255 6.336743 2.766773 8.165012 4.092101 1.107596 7.684846 8.109665 6.102281 9.089058 9.520266 9.913601 4.680795 2.387374 7.041140 4.499882 8.304150 1.805823 1.809309 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H14O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.131418"
                                 y3="-1.147129"
                                 z3="0.115116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.361841"
                                 y3="-2.344975"
                                 z3="-0.724219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.791784"
                                 y3="-0.630981"
                                 z3="-1.36028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.308595"
                                 y3="0.586836"
                                 z3="0.31394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.436341"
                                 y3="-0.38773"
                                 z3="0.712519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.067886"
                                 y3="0.145303"
                                 z3="0.252894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.102432"
                                 y3="1.102408"
                                 z3="-0.096789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.61788"
                                 y3="1.916689"
                                 z3="-0.004824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.479017"
                                 y3="-1.209271"
                                 z3="0.516684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.623134"
                                 y3="0.28174"
                                 z3="1.444914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.736564"
                                 y3="2.454599"
                                 z3="-0.398994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.477528"
                                 y3="0.693666"
                                 z3="-0.146555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.600332"
                                 y3="2.850297"
                                 z3="-0.361402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.827878"
                                 y3="-0.630297"
                                 z3="0.133215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.955085"
                                 y3="-1.08331"
                                 z3="-0.550855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.815688"
                                 y3="-1.588437"
                                 z3="0.463416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.214635"
                                 y3="-0.22416"
                                 z3="-0.230818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.01704"
                                 y3="-1.170378"
                                 z3="1.365733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.657985"
                                 y3="2.25398"
                                 z3="0.019592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.270815"
                                 y3="-1.974379"
                                 z3="0.733128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.257895"
                                 y3="0.874108"
                                 z3="2.301137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.192945"
                                 y3="0.93991"
                                 z3="0.768626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.320924"
                                 y3="-0.48672"
                                 z3="1.822773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.522461"
                                 y3="3.171515"
                                 z3="-0.665342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.231528"
                                 y3="1.442123"
                                 z3="-0.41061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.878029"
                                 y3="3.882142"
                                 z3="-0.60242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.126217"
                                 y3="-2.618942"
                                 z3="0.660496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.682388"
                                 y3="-2.745056"
                                 z3="-1.578389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.133014"
                                 y3="-0.827805"
                                 z3="-0.190628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.28072"
                                 y3="0.60763"
                                 z3="0.497533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.080163"
                                 y3="0.186544"
                                 z3="-1.250626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O3/c1-9(14(15)16)12-5-3-4-10-8-11(17-2)6-7-13(10)12/h3-9,15H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,13,11,8,16,9,12,5,7,14,4,6,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s6;s5;s7;s7;s8s11;s1s12;s2s3s5;s9s14;s1;s5;s8;s9;s10;s10;s10;s11;s12;s13;s16;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8685323 0.2776482 0.2300266</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= 7700 LenP2D= 25629.</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= 3.61D-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="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= 194 194 194 195 195 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">-766.285433931464</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.272646184025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012787747439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.454990717408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182344533383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.941337758474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.513652958933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.547040877867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.605703119393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.586401787309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039360909442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588698675604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002296888294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588766223184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067547580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588778375357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012152173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588780497472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002122115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588783577588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003080116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588783844884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588783821499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588784070063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588784080840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588784081612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588784081772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.588784081815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-766.588784082</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">7.628527951990e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.074547719463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.401963858383e+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=   939524096 MDV=   745310618</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310618 LenY=   745270973</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= 939523584 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=198023974.</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= 8.71D-15 1.04D-09 XBig12= 5.22D+02 1.39D+01.</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= 8.71D-15 1.04D-09 XBig12= 1.52D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 6.67D-01 7.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 3.28D-04 1.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 4.86D-08 2.46D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 4.19D-12 1.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 1.30D-15 2.94D-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 453 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 167.22 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">232.783 -20.493 175.061 -3.890 -11.580 93.806</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">427.850 -73.926 387.835 1.558 -50.194 156.326</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">PT1957.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T22:02:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.81364 -18.79561 -18.76846 -10.03842 -9.96575 -9.95301 -9.93103 -9.92182 -9.91982 -9.91643 -9.90642 -9.90594 -9.90561 -9.90469 -9.90421 -9.90183 -9.89351 -1.01799 -0.97108 -0.93827 -0.79735 -0.75483 -0.73295 -0.69042 -0.68219 -0.64936 -0.63587 -0.61409 -0.56649 -0.55463 -0.54462 -0.51318 -0.47634 -0.46555 -0.46153 -0.44635 -0.42265 -0.41510 -0.41304 -0.40952 -0.39993 -0.38763 -0.37874 -0.37317 -0.36307 -0.35471 -0.34943 -0.33983 -0.33686 -0.32539 -0.32299 -0.31012 -0.30331 -0.29241 -0.27956 -0.27842 -0.26443 -0.25081 -0.23359 -0.20613 -0.18634</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.07250 -0.04880 -0.03642 -0.00643 0.03544 0.04225 0.05296 0.08506 0.08991 0.10076 0.10180 0.11636 0.12486 0.12796 0.12933 0.14580 0.15488 0.16372 0.16561 0.16709 0.16941 0.17805 0.18249 0.19058 0.19357 0.20463 0.20986 0.21821 0.22688 0.22952 0.24498 0.25433 0.25881 0.26958 0.27729 0.28217 0.28784 0.28993 0.30106 0.31180 0.32092 0.32831 0.33605 0.34107 0.34610 0.35545 0.36209 0.37125 0.37825 0.38465 0.39309 0.39480 0.39970 0.41106 0.41416 0.41816 0.42252 0.43109 0.44814 0.45451 0.45626 0.47072 0.48263 0.49825 0.50587 0.51961 0.52477 0.54464 0.56297 0.57182 0.58130 0.60501 0.62078 0.62612 0.63698 0.65333 0.68620 0.70444 0.71194 0.73851 0.75353 0.78273 0.78527 0.79559 0.81169 0.81558 0.83079 0.84575 0.86243 0.87956 0.91229 0.92346 0.95210 0.96043 0.98094 0.98928 0.99893 1.00657 1.02853 1.04486 1.05965 1.07874 1.08887 1.10256 1.11523 1.12542 1.17152 1.18072 1.20902 1.23685 1.24987 1.29218 1.30745 1.35078 1.37995 1.45843 1.47271 1.60949 1.70575 1.78950 22.26712 22.43978 22.48241 22.51022 22.56764 22.58399 22.58834 22.63251 22.66364 22.68264 22.72398 22.74500 22.77408 22.80569 41.45069 41.53635 41.55723</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O C C C C C C C C C C C C 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">-0.263460 -0.420524 -0.227157 0.336416 -0.303258 0.171220 0.450365 -0.369481 -0.355533 -0.738190 -0.467242 -0.595196 -0.267943 0.328239 0.198145 -0.402908 -0.536606 0.249800 0.232471 0.254314 0.232503 0.238000 0.225865 0.236875 0.249988 0.225859 0.251584 0.375751 0.245658 0.222191 0.222253</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 O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.263460 -0.044773 -0.227157 0.336416 -0.053458 0.171220 0.450365 -0.137010 -0.101219 -0.041822 -0.230367 -0.345208 -0.042084 0.328239 0.198145 -0.151324 0.153496</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.42037224e-01 1.80692796e-01 1.56581713e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.32782755e+02 -2.04933801e+01 1.75060570e+02 -3.89036005e+00 -1.15799667e+01 9.38058353e+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">-10.5329 -0.0008 -0.0005 -0.0004 1.8942 9.4553 23.9661 50.0616 64.6813</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">23.8051 49.9767 64.6777 92.5116 135.0847 142.2220 159.6678 204.6667 220.6352 230.3664 247.9074 274.4286 289.8585 320.7994 385.8754 409.8872 425.2878 429.8700 506.0893 507.3605 516.5381 551.3962 595.5306 603.8402 634.1726 652.2776 679.7158 695.4421 752.5948 764.9148 780.0650 802.1720 827.8307 835.9852 869.2878 912.6522 917.1030 962.6932 976.7118 981.9233 1000.0452 1020.4510 1030.3960 1059.4778 1095.3219 1113.6460 1115.5863 1150.4140 1161.0725 1173.8231 1193.2128 1228.8682 1242.6640 1253.8891 1271.1763 1304.3544 1338.6961 1357.8013 1390.9873 1402.1918 1414.2069 1432.2032 1446.9040 1465.7260 1466.3331 1470.2786 1473.9667 1488.6287 1519.9422 1589.5613 1604.5526 1632.9763 1663.8806 2959.4937 2997.4356 3046.8739 3050.4103 3091.6117 3109.5250 3120.9881 3126.4836 3144.9939 3147.5980 3154.9073 3168.2691 3176.7199 3506.1746</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">6.5277 4.3468 6.5996 4.4334 4.0674 4.0367 3.9791 3.2069 1.5785 1.1725 2.1716 2.9356 3.0363 4.3523 4.8648 4.3644 3.8768 4.5031 3.8141 4.2114 3.5565 3.9051 4.0745 2.3191 2.2361 2.4879 4.5745 4.7941 4.2612 1.6505 2.6311 1.6032 3.2141 2.2809 1.9152 4.1200 1.5583 1.3579 3.0614 1.5308 4.5849 1.7306 3.1437 1.6521 1.9584 1.2664 2.4552 1.3992 1.3663 1.4814 1.4524 1.5103 2.1107 2.7018 1.6988 1.5882 1.6198 2.0564 1.2192 2.8508 5.8160 1.2286 3.0213 1.0553 1.8986 1.1607 1.1005 1.0640 3.8732 7.7454 5.4871 6.4338 8.2225 1.0330 1.0356 1.1038 1.0844 1.0993 1.1006 1.0871 1.0994 1.0930 1.0908 1.0873 1.0958 1.0968 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0022 0.0064 0.0163 0.0224 0.0437 0.0481 0.0598 0.0791 0.0453 0.0367 0.0786 0.1303 0.1503 0.2639 0.4268 0.4320 0.4131 0.4903 0.5756 0.6387 0.5591 0.6995 0.8514 0.4982 0.5299 0.6237 1.2452 1.3661 1.4220 0.5690 0.9433 0.6078 1.2978 0.9392 0.8527 2.0219 0.7722 0.7415 1.7207 0.8696 2.7016 1.0618 1.9665 1.0927 1.3843 0.9254 1.8003 1.0911 1.0852 1.2026 1.2183 1.3438 1.9203 2.5028 1.6174 1.5920 1.7103 2.2337 1.3899 3.3024 6.8533 1.4847 3.7267 1.3358 2.4052 1.4784 1.4086 1.3892 5.2719 11.5305 8.3234 10.1083 13.4122 5.3305 5.4818 6.0374 5.9452 6.1909 6.2699 6.2388 6.3317 6.3696 6.3675 6.3763 6.4808 6.5211 7.7056</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">1.1625 2.1279 1.2445 1.3884 1.5437 0.8874 3.0418 2.5674 0.9356 0.2058 4.9386 0.3204 0.2092 3.1635 8.1815 8.4137 6.2674 4.4612 12.2790 5.6636 0.5011 16.0674 3.7168 69.4343 66.2056 13.1290 18.1775 17.8025 11.2930 15.4854 0.9438 27.5727 24.5695 24.3619 42.8273 5.8613 5.5389 0.8151 15.4590 3.9933 47.5006 17.2737 223.1585 10.1741 12.4619 0.1324 18.1928 23.6202 19.1245 35.8260 63.9397 0.5416 15.9310 82.1872 13.9140 27.2061 21.9119 12.9848 21.1135 9.0484 2.1306 19.9804 63.2062 13.3874 56.9546 10.6820 19.4552 10.7291 26.0735 4.6890 40.9979 94.0978 217.0458 62.7480 25.4289 48.1262 3.8377 31.0896 15.4561 3.4847 28.2935 14.9764 22.7520 1.3903 18.1246 6.7359 18.8347</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">230.09429</scalar>
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                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.9999 -7.7E-4 -0.01387 6.5E-4 0.99996 -0.00866 0.01388 0.00865 0.99987</matrix>
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                            dictRef="cc:rotconst"
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                             units="nonsi:hartree">-766.327671</scalar>
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-766.386597</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">126.006</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.202</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.027</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">50.777</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.288</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.818</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.309</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.955</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.606</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.918</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.872</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.774</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.892</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.554</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.833</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.091</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.810</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.954</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.876</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.745</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.693</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.634</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.500</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.016</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.449</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.415</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.874</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.859</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.643</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.137</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.041</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.024</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.443</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-214.139249</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.935736e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.971153</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.267400</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.137314</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.736858</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.119785</scalar>
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               <property>
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                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000090323</scalar>
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               <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">2.1402 0.4593 0.3980</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2249</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.3918 -90.8009 -101.9488</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.3560 -8.6341 1.0251</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.6554 3.2463 -7.9017 8.3560 -8.6341 1.0251</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">122.9134 -13.8388 -7.8792 -22.9488 13.9438 10.8463 -3.5711 -19.1970 -21.1757 -10.4563</array>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-766.5887841</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.772E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.843E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2456059</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2611128</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H14O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8502962 -0.1436883 0.1501478</array>
                  <array dataType="xsd:double"
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                        x3="2.880607"
                        y3="2.656087"
                        z3="-1.522851"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.020968"
                        y3="1.128925"
                        z3="-0.202705"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.239041"
                        y3="-0.351126"
                        z3="0.474408"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.009357"
                        y3="0.078796"
                        z3="-1.268007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14O3/c1-9(14(15)16)12-5-3-4-10-8-11(17-2)6-7-13(10)12/h3-9,15H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,13,11,8,16,9,12,5,7,14,4,6,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OOO1C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s6;s5;s7;s7;s8s11;s1s12;s2s3s5;s9s14;s1;s5;s8;s9;s10;s10;s10;s11;s12;s13;s16;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
