<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178940</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Sep-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="-2.9152"
                        y3="1.5170"
                        z3="0.3616"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.1904"
                        y3="-1.1390"
                        z3="-0.4061"/>
                  <atom elementType="C" id="a3" x3="3.1477" y3="0.2698" z3="0.0086"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.9392"
                        y3="-1.2276"
                        z3="0.3120"/>
                  <atom elementType="C" id="a5" x3="1.9485" y3="1.0666" z3="0.5726"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.6520"
                        y3="-1.7826"
                        z3="-0.2974"/>
                  <atom elementType="C" id="a7" x3="0.5969" y3="0.4593" z3="0.2787"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4560"
                        y3="-0.8904"
                        z3="-0.0887"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.2997"
                        y3="0.5191"
                        z3="-1.5047"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.4382"
                        y3="0.7461"
                        z3="0.7015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.5504"
                        y3="1.2528"
                        z3="0.4359"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.8264"
                        y3="-1.4096"
                        z3="-0.3249"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.8196"
                        y3="0.7226"
                        z3="0.2070"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.9574"
                        y3="-0.6080"
                        z3="-0.1752"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3603"
                        y3="2.2380"
                        z3="-0.7858"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.8583"
                        y3="-1.7342"
                        z3="0.7048"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.9021"
                        y3="-1.3721"
                        z3="1.4009"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.7909"
                        y3="-1.8186"
                        z3="-0.0477"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9800"
                        y3="2.0946"
                        z3="0.1881"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.0337"
                        y3="1.1319"
                        z3="1.6659"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.4571"
                        y3="-2.7682"
                        z3="0.1431"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.7882"
                        y3="-1.9323"
                        z3="-1.3754"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.1178"
                        y3="-0.0804"
                        z3="-1.9198"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3911"
                        y3="0.2726"
                        z3="-2.0628"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5256"
                        y3="1.5725"
                        z3="-1.7071"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.3133"
                        y3="0.2086"
                        z3="0.3193"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6038"
                        y3="1.8167"
                        z3="0.5359"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.3938"
                        y3="0.5804"
                        z3="1.7838"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.4512"
                        y3="2.2927"
                        z3="0.7405"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.9415"
                        y3="-2.4478"
                        z3="-0.6295"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.6360"
                        y3="1.5494"
                        z3="-1.5907"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.5833"
                        y3="2.9276"
                        z3="-1.1304"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.2433"
                        y3="2.8181"
                        z3="-0.5044"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.8285"
                        y3="-2.1046"
                        z3="0.3627"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.0246"
                        y3="-0.9957"
                        z3="1.4954"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.2787"
                        y3="-2.5775"
                        z3="1.0937"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 20 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H20O2/c1-14(2)6-5-10-7-12(15-3)13(16-4)8-11(10)9-14/h7-8H,5-6,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,15,6,4,12,11,5,8,7,14,13,3,2,1/E:(1,2)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:36OOCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s7;s8;s1s11;s2s12s13;s1;s2;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/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-29185.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=000178940.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178940</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="37">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 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">13 15 14 16 4 5 9 10 6 17 18 7 19 20 8 21 22 8 11 12 23 24 25 26 27 28 13 29 14 30 14 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3621 1.4264 1.3622 1.4263 1.542 1.5463 1.5412 1.5402 1.5285 1.0991 1.0973 1.5106 1.098 1.0986 1.5066 1.097 1.0968 1.4059 1.4038 1.4035 1.0959 1.0944 1.0962 1.0958 1.0959 1.0958 1.3944 1.0881 1.3943 1.0881 1.3912 1.0946 1.0945 1.0933 1.0934 1.0946 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">13 14 4 4 4 5 5 9 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 8 6 6 7 3 3 3 23 23 24 3 3 3 26 26 27 7 7 13 8 8 14 1 1 11 2 2 12 1 1 1 31 31 32 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">15 16 5 9 10 9 10 10 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 11 11 7 12 12 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 30 11 14 14 12 13 13 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">117.0331 117.0326 108.8907 111.322 108.9698 110.5649 109.0471 108.0028 112.8318 109.0974 110.706 108.5927 109.1105 106.2698 114.5674 109.4185 109.48 109.5072 106.6731 106.8955 113.4691 108.4062 109.684 109.5956 108.3931 107.103 121.7667 118.8302 119.3416 121.6783 118.8771 119.3859 110.9193 112.4823 110.9197 107.6612 107.5722 107.0596 111.1318 111.1444 111.3219 107.8064 107.6181 107.643 120.7029 119.8043 119.4928 120.6906 119.7843 119.5251 119.4545 120.6177 119.9278 119.4664 120.6 119.9335 110.6186 110.5003 108.2509 110.0996 108.6409 108.6669 108.2509 110.6191 110.5013 108.647 108.6627 110.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">15 15 13 13 13 16 16 14 14 14 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 17 17 17 18 18 18 3 3 19 19 20 20 4 4 21 21 22 22 5 5 11 11 5 5 8 8 6 6 7 7 7 7 29 29 8 8 30 30 1 1 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">13 13 15 15 15 14 14 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">11 14 31 32 33 12 13 34 35 36 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 8 21 22 8 21 22 8 21 22 8 11 8 11 8 11 7 12 7 12 7 12 6 12 6 12 13 29 13 29 14 30 14 30 1 14 1 14 2 13 2 13 2 12 2 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">90.0288 -90.0052 60.7131 -61.4731 179.6387 89.998 -90.012 179.6353 60.702 -61.4808 59.223 -61.5649 -178.1688 -62.9254 176.2868 59.6829 178.0625 57.2746 -59.3293 -45.0711 -168.4698 74.6863 77.5342 -45.8644 -162.7084 -163.8622 72.7392 -44.1048 -56.0793 64.5651 -175.5605 -177.254 -56.6096 63.2648 63.509 -175.8466 -55.9722 61.7946 -178.1393 -58.1524 -179.4638 -59.3977 60.5893 -59.269 60.797 -179.216 -45.2675 -167.2608 76.1091 75.8078 -46.1856 -162.8156 -168.7637 69.2429 -47.3871 18.9845 -163.8876 142.3355 -40.5366 -102.3264 74.8015 17.0442 -165.7613 138.3733 -44.4321 -105.0527 72.1419 -4.0704 178.749 178.816 1.6354 -178.4237 1.514 -1.2248 178.7128 -178.4268 1.4837 -1.1668 178.7437 -179.7217 0.312 0.3405 -179.6258 -179.757 0.253 0.3323 -179.6577 0.2247 -179.7854 -179.8094 0.1805</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9316 NPrTT= 46756 LenC2= 8558 LenP2D= 28221.</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= 200 RedAO= T EigKep= 2.94D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 9 out of a maximum of 206</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="102">0.00235 0.00242 0.00509 0.00634 0.00686 0.01112 0.01238 0.01317 0.01344 0.01647 0.02096 0.02100 0.02106 0.02187 0.02205 0.02241 0.02706 0.03200 0.03575 0.04011 0.04581 0.04727 0.04874 0.05343 0.05391 0.05407 0.05437 0.05501 0.05782 0.06898 0.07966 0.08342 0.09528 0.09625 0.09844 0.10194 0.10219 0.10693 0.10737 0.11826 0.13394 0.13533 0.15784 0.15903 0.15949 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16017 0.16087 0.16136 0.16354 0.19019 0.21241 0.23420 0.23827 0.24280 0.24987 0.25000 0.25101 0.26786 0.27385 0.27651 0.28426 0.28814 0.28851 0.30857 0.31577 0.32949 0.33804 0.33858 0.33906 0.34000 0.34019 0.34071 0.34114 0.34140 0.34147 0.34154 0.34265 0.34285 0.34295 0.34304 0.34426 0.34429 0.34472 0.35034 0.35061 0.35844 0.40777 0.41557 0.41634 0.45289 0.45919 0.47101 0.49507 0.50353 0.52583</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.34382291D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00197248 0.00000204 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000154 0.00000090 0.00000090</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">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 R33 R34 R35 R36 R37 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">2.67908 2.79859 2.67883 2.79849 2.94132 2.93873 2.93177 2.92538 2.91775 2.09649 2.09407 2.88516 2.09448 2.09987 2.88338 2.09270 2.09677 2.69068 2.67754 2.67719 2.09147 2.08708 2.09102 2.09103 2.09184 2.09199 2.66028 2.07165 2.65983 2.07182 2.69222 2.08836 2.09171 2.08048 2.08050 2.08832 2.09167 1.99554 1.99638 1.87835 1.93622 1.90896 1.92413 1.90924 1.90661 1.96625 1.88948 1.91390 1.91107 1.91375 1.86659 1.99410 1.91378 1.88872 1.91446 1.89655 1.85050 1.97515 1.91751 1.90749 1.91522 1.89869 1.84513 2.12127 2.08582 2.07591 2.11744 2.08703 2.07855 1.93549 1.95233 1.92749 1.88734 1.88190 1.87673 1.93601 1.93916 1.94044 1.88091 1.88236 1.88249 2.12538 2.10339 2.05438 2.12464 2.10365 2.05486 2.06967 2.13204 2.08075 2.06946 2.13283 2.08007 1.93683 1.92130 1.84144 1.91530 1.93024 1.91766 1.84125 1.93710 1.92147 1.93003 1.91761 1.91532 2.04690 -1.13603 1.01191 -1.11188 3.10318 2.04896 -1.13689 3.10253 1.01149 -1.11262 1.07789 -1.03807 -3.06871 -1.02839 3.13883 1.10819 -3.13272 1.03451 -0.99614 -0.84407 -3.00120 1.27099 1.26980 -0.88732 -2.89832 -2.91647 1.20959 -0.80141 -0.95886 1.14965 -3.04396 -3.03783 -0.92932 1.16025 1.14686 -3.02781 -0.93824 1.13549 -3.05584 -0.95903 -3.09440 -1.00255 1.09426 -0.98680 1.10505 -3.08132 -0.79961 -2.94695 1.31912 1.30401 -0.84333 -2.86045 -2.93628 1.19957 -0.81754 0.37508 -2.78781 2.53184 -0.63106 -1.73565 1.38465 0.28295 -2.87853 2.43154 -0.72993 -1.84073 1.28098 -0.07464 3.08673 3.08813 -0.03368 -3.10490 0.04545 0.01595 -3.11688 -3.11012 0.04101 0.01203 -3.12001 3.12540 0.02390 -0.02472 -3.12622 3.12655 0.02785 -0.02433 -3.12303 0.04075 3.13783 3.14075 -0.04536</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="196">0.00022 -0.00003 0.00019 -0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00008 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00005 0.00000 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00015 -0.00017 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00014 -0.00015 0.00001 0.00013 -0.00015 0.00002 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00009 0.00006 -0.00001 -0.00001 -0.00003 0.00009 0.00007 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00002 -0.00003 0.00000 -0.00005 -0.00002 -0.00002 0.00000 0.00007 0.00005 0.00005 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">0.00004 0.00003 0.00002 -0.00003 0.00012 0.00000 0.00001 -0.00002 0.00004 0.00004 0.00005 0.00001 0.00005 0.00003 0.00007 0.00004 0.00002 0.00017 -0.00003 -0.00001 0.00005 0.00002 0.00005 0.00004 0.00005 0.00005 -0.00002 0.00007 0.00000 0.00007 0.00006 0.00006 0.00007 0.00005 0.00005 0.00008 0.00007 -0.00014 -0.00038 0.00009 0.00011 0.00001 -0.00005 -0.00011 -0.00004 0.00012 0.00002 -0.00005 -0.00006 -0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00000 0.00005 -0.00006 0.00005 0.00000 -0.00006 0.00004 -0.00012 0.00008 0.00001 -0.00004 0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00004 0.00000 -0.00003 0.00002 0.00003 0.00002 -0.00012 0.00007 0.00005 -0.00014 0.00008 0.00007 0.00023 -0.00031 0.00005 0.00035 -0.00045 0.00010 -0.00012 0.00002 -0.00004 0.00006 0.00002 0.00006 0.00003 -0.00032 0.00007 0.00003 0.00012 0.00007 0.00073 -0.00011 0.00056 0.00055 0.00050 0.00090 0.00094 0.00044 0.00056 0.00064 -0.00021 -0.00023 -0.00022 -0.00027 -0.00029 -0.00028 -0.00029 -0.00031 -0.00030 0.00020 0.00024 0.00027 0.00036 0.00039 0.00043 0.00020 0.00024 0.00027 -0.00002 0.00000 -0.00005 -0.00017 -0.00015 -0.00019 0.00003 0.00005 0.00000 -0.00056 -0.00056 -0.00055 -0.00052 -0.00051 -0.00051 -0.00067 -0.00067 -0.00066 0.00028 0.00017 0.00024 0.00035 0.00024 0.00031 0.00029 0.00018 0.00025 -0.00020 -0.00014 -0.00023 -0.00017 -0.00025 -0.00019 -0.00029 0.00019 -0.00017 0.00031 -0.00021 0.00027 0.00025 -0.00023 0.00019 -0.00028 0.00012 -0.00016 0.00017 -0.00011 -0.00005 -0.00026 0.00042 0.00021 -0.00101 -0.00018 -0.00074 0.00009 -0.00041 -0.00043 -0.00020 -0.00022 0.00109 0.00114 0.00025 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="196">0.00042 -0.00015 0.00040 -0.00009 -0.00004 0.00007 0.00010 0.00000 -0.00004 -0.00004 -0.00002 0.00000 0.00001 0.00004 -0.00003 0.00001 0.00006 -0.00017 0.00014 0.00008 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00006 -0.00006 -0.00009 -0.00005 0.00013 0.00002 0.00003 -0.00003 -0.00003 -0.00001 0.00004 -0.00013 0.00018 -0.00021 -0.00015 -0.00001 0.00002 0.00019 0.00017 -0.00016 -0.00010 -0.00004 0.00014 0.00008 0.00009 0.00001 0.00006 -0.00007 0.00003 0.00007 -0.00012 0.00003 0.00003 0.00010 -0.00015 0.00007 -0.00009 -0.00006 0.00019 -0.00013 -0.00006 0.00009 -0.00005 0.00003 -0.00009 -0.00009 0.00005 -0.00002 0.00014 0.00006 -0.00004 0.00003 -0.00005 -0.00002 0.00003 0.00021 0.00002 -0.00023 0.00023 0.00002 -0.00025 -0.00001 0.00011 -0.00008 -0.00018 0.00031 -0.00016 0.00011 0.00012 0.00006 -0.00015 -0.00007 -0.00006 -0.00006 0.00038 0.00008 -0.00006 -0.00015 -0.00019 0.00167 0.00214 -0.00243 -0.00239 -0.00241 0.00165 0.00099 -0.00221 -0.00231 -0.00237 0.00031 0.00030 0.00027 0.00051 0.00051 0.00048 0.00040 0.00040 0.00037 -0.00035 -0.00045 -0.00031 -0.00066 -0.00076 -0.00061 -0.00032 -0.00042 -0.00027 -0.00012 -0.00010 -0.00005 0.00023 0.00024 0.00030 -0.00012 -0.00010 -0.00005 0.00091 0.00086 0.00089 0.00076 0.00071 0.00073 0.00100 0.00095 0.00097 -0.00039 -0.00024 -0.00020 -0.00053 -0.00038 -0.00034 -0.00029 -0.00014 -0.00011 0.00036 0.00020 0.00047 0.00032 0.00039 0.00023 0.00034 -0.00046 0.00030 -0.00050 0.00015 -0.00065 -0.00033 0.00047 -0.00018 0.00062 -0.00009 -0.00006 -0.00024 -0.00021 0.00020 0.00008 -0.00058 -0.00071 0.00027 -0.00019 0.00025 -0.00022 -0.00047 0.00015 -0.00035 0.00027 0.00042 -0.00023 0.00090 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">0.00046 -0.00012 0.00042 -0.00011 0.00008 0.00007 0.00011 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00006 0.00007 0.00004 0.00005 0.00008 -0.00001 0.00011 0.00007 0.00001 0.00000 0.00002 0.00003 0.00003 0.00002 -0.00008 0.00001 -0.00009 0.00002 0.00019 0.00008 0.00010 0.00002 0.00001 0.00007 0.00011 -0.00028 -0.00020 -0.00013 -0.00004 0.00000 -0.00003 0.00007 0.00013 -0.00004 -0.00008 -0.00008 0.00008 0.00003 0.00009 0.00004 0.00004 -0.00006 0.00000 0.00011 -0.00014 0.00004 0.00009 0.00004 -0.00010 0.00007 -0.00015 -0.00002 0.00008 -0.00006 -0.00005 0.00006 -0.00002 0.00002 -0.00013 -0.00010 0.00009 0.00001 0.00012 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00005 0.00009 0.00009 -0.00018 0.00009 0.00009 -0.00018 0.00022 -0.00020 -0.00003 0.00017 -0.00014 -0.00005 -0.00001 0.00013 0.00002 -0.00010 -0.00004 -0.00001 -0.00002 0.00006 0.00015 -0.00003 -0.00003 -0.00012 0.00240 0.00203 -0.00187 -0.00184 -0.00191 0.00255 0.00194 -0.00176 -0.00175 -0.00174 0.00010 0.00007 0.00005 0.00024 0.00022 0.00020 0.00011 0.00008 0.00006 -0.00015 -0.00022 -0.00004 -0.00030 -0.00037 -0.00018 -0.00012 -0.00018 0.00000 -0.00014 -0.00011 -0.00010 0.00006 0.00010 0.00010 -0.00009 -0.00005 -0.00005 0.00035 0.00031 0.00033 0.00024 0.00019 0.00022 0.00033 0.00028 0.00031 -0.00010 -0.00007 0.00004 -0.00017 -0.00014 -0.00003 0.00000 0.00004 0.00015 0.00016 0.00006 0.00025 0.00015 0.00014 0.00004 0.00006 -0.00026 0.00013 -0.00020 -0.00006 -0.00038 -0.00008 0.00024 0.00002 0.00034 0.00002 -0.00022 -0.00007 -0.00032 0.00015 -0.00018 -0.00016 -0.00050 -0.00073 -0.00037 -0.00049 -0.00013 -0.00088 -0.00028 -0.00055 0.00005 0.00152 0.00090 0.00115 0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">2.67954 2.79848 2.67925 2.79837 2.94139 2.93880 2.93188 2.92536 2.91775 2.09650 2.09410 2.88517 2.09454 2.09994 2.88342 2.09275 2.09686 2.69067 2.67765 2.67727 2.09148 2.08708 2.09104 2.09106 2.09187 2.09201 2.66019 2.07167 2.65974 2.07184 2.69241 2.08845 2.09181 2.08050 2.08052 2.08839 2.09178 1.99526 1.99618 1.87823 1.93618 1.90896 1.92410 1.90931 1.90674 1.96621 1.88940 1.91382 1.91115 1.91379 1.86668 1.99414 1.91383 1.88865 1.91446 1.89666 1.85036 1.97519 1.91759 1.90753 1.91513 1.89876 1.84499 2.12124 2.08590 2.07585 2.11740 2.08709 2.07853 1.93551 1.95220 1.92739 1.88742 1.88191 1.87685 1.93602 1.93912 1.94044 1.88088 1.88237 1.88254 2.12547 2.10348 2.05420 2.12473 2.10374 2.05468 2.06989 2.13184 2.08072 2.06962 2.13269 2.08002 1.93683 1.92144 1.84147 1.91520 1.93020 1.91766 1.84123 1.93716 1.92162 1.93000 1.91758 1.91519 2.04930 -1.13400 1.01004 -1.11372 3.10127 2.05151 -1.13495 3.10077 1.00974 -1.11436 1.07799 -1.03800 -3.06866 -1.02815 3.13905 1.10839 -3.13261 1.03459 -0.99607 -0.84423 -3.00141 1.27095 1.26950 -0.88769 -2.89851 -2.91659 1.20941 -0.80141 -0.95900 1.14955 -3.04407 -3.03777 -0.92922 1.16035 1.14678 -3.02787 -0.93829 1.13585 -3.05554 -0.95870 -3.09416 -1.00236 1.09448 -0.98647 1.10533 -3.08102 -0.79972 -2.94702 1.31916 1.30383 -0.84347 -2.86048 -2.93627 1.19961 -0.81740 0.37524 -2.78775 2.53208 -0.63091 -1.73551 1.38469 0.28300 -2.87879 2.43167 -0.73012 -1.84080 1.28060 -0.07472 3.08697 3.08815 -0.03334 -3.10488 0.04523 0.01588 -3.11720 -3.10997 0.04083 0.01187 -3.12051 3.12467 0.02353 -0.02521 -3.12635 3.12567 0.02757 -0.02488 -3.12299 0.04226 3.13873 -3.14128 -0.04481</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">0.000222 0.000039 0.009286 0.001973</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.319788e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">13 15 14 16 4 5 9 10 6 17 18 7 19 20 8 21 22 8 11 12 23 24 25 26 27 28 13 29 14 30 14 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4177 1.481 1.4176 1.4809 1.5565 1.5551 1.5514 1.548 1.544 1.1094 1.1081 1.5268 1.1083 1.1112 1.5258 1.1074 1.1096 1.4238 1.4169 1.4167 1.1068 1.1044 1.1065 1.1065 1.107 1.107 1.4078 1.0963 1.4075 1.0964 1.4247 1.1051 1.1069 1.1009 1.101 1.1051 1.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">13 14 4 4 4 5 5 9 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 8 6 6 7 3 3 3 23 23 24 3 3 3 26 26 27 7 7 13 8 8 14 1 1 11 2 2 12 1 1 1 31 31 32 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">15 16 5 9 10 9 10 10 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 11 11 7 12 12 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 30 11 14 14 12 13 13 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">114.3361 114.3843 107.6217 110.9373 109.3756 110.2444 109.3914 109.241 112.6579 108.2592 109.6586 109.4963 109.6499 106.9475 114.2537 109.6517 108.2156 109.6905 108.6642 106.0258 113.1678 109.865 109.2912 109.7342 108.787 105.7184 121.5396 119.5086 118.9408 121.3204 119.578 119.0919 110.8956 111.8602 110.4372 108.1364 107.8251 107.5287 110.925 111.1059 111.1792 107.7681 107.8513 107.8588 121.7756 120.5154 117.7072 121.733 120.5301 117.7348 118.5832 122.1569 119.2183 118.5711 122.2021 119.1791 110.9724 110.0825 105.507 109.7384 110.5947 109.874 105.4961 110.9875 110.0924 110.5823 109.8708 109.7395</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">15 15 13 13 13 16 16 14 14 14 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 17 17 17 18 18 18 3 3 19 19 20 20 4 4 21 21 22 22 5 5 11 11 5 5 8 8 6 6 7 7 7 7 29 29 8 8 30 30 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">13 13 15 15 15 14 14 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">11 14 31 32 33 12 13 34 35 36 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 8 21 22 8 21 22 8 21 22 8 11 8 11 8 11 7 12 7 12 7 12 6 12 6 12 13 29 13 29 14 30 14 30 1 14 1 14 2 13 2 13 2 12 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">117.2789 -65.0895 57.9782 -63.7063 177.7993 117.3968 -65.1389 177.7619 57.954 -63.7486 61.7588 -59.477 -175.8243 -58.9223 179.842 63.4946 -179.4914 59.2729 -57.0745 -48.3618 -171.9558 72.8222 72.7543 -50.8397 -166.0618 -167.1015 69.3045 -45.9175 -54.9384 65.8702 -174.4062 -174.0546 -53.246 66.4775 65.7104 -173.481 -53.7574 65.059 -175.0869 -54.9486 -177.2961 -57.4421 62.6963 -56.5392 63.3148 -176.5469 -45.8144 -168.8477 75.58 74.714 -48.3193 -163.8916 -168.2362 68.7305 -46.8418 21.4904 -159.73 145.0635 -36.1569 -99.4452 79.3344 16.2116 -164.9274 139.3172 -41.8218 -105.4663 73.3947 -4.2768 176.8568 176.9369 -1.9295 -177.8977 2.6044 0.9138 -178.5842 -178.197 2.3498 0.6895 -178.7636 179.0721 1.3694 -1.4165 -179.1191 179.1381 1.5955 -1.3941 -178.9367 2.3347 179.7842 -180.0482</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.9152"
                                 y3="1.5170"
                                 z3="0.3616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.1904"
                                 y3="-1.1390"
                                 z3="-0.4061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="3.1477" y3="0.2698" z3="0.0086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.9392"
                                 y3="-1.2276"
                                 z3="0.3120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.9485" y3="1.0666" z3="0.5726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.6520"
                                 y3="-1.7826"
                                 z3="-0.2974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.5969" y3="0.4593" z3="0.2787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4560"
                                 y3="-0.8904"
                                 z3="-0.0887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.2997"
                                 y3="0.5191"
                                 z3="-1.5047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.4382"
                                 y3="0.7461"
                                 z3="0.7015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.5504"
                                 y3="1.2528"
                                 z3="0.4359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.8264"
                                 y3="-1.4096"
                                 z3="-0.3249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.8196"
                                 y3="0.7226"
                                 z3="0.2070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.9574"
                                 y3="-0.6080"
                                 z3="-0.1752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.3603"
                                 y3="2.2380"
                                 z3="-0.7858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.8583"
                                 y3="-1.7342"
                                 z3="0.7048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.9021"
                                 y3="-1.3721"
                                 z3="1.4009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.7909"
                                 y3="-1.8186"
                                 z3="-0.0477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.9800"
                                 y3="2.0946"
                                 z3="0.1881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.0337"
                                 y3="1.1319"
                                 z3="1.6659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.4571"
                                 y3="-2.7682"
                                 z3="0.1431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.7882"
                                 y3="-1.9323"
                                 z3="-1.3754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.1178"
                                 y3="-0.0804"
                                 z3="-1.9198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.3911"
                                 y3="0.2726"
                                 z3="-2.0628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.5256"
                                 y3="1.5725"
                                 z3="-1.7071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.3133"
                                 y3="0.2086"
                                 z3="0.3193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.6038"
                                 y3="1.8167"
                                 z3="0.5359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.3938"
                                 y3="0.5804"
                                 z3="1.7838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.4512"
                                 y3="2.2927"
                                 z3="0.7405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.9415"
                                 y3="-2.4478"
                                 z3="-0.6295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.6360"
                                 y3="1.5494"
                                 z3="-1.5907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.5833"
                                 y3="2.9276"
                                 z3="-1.1304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.2433"
                                 y3="2.8181"
                                 z3="-0.5044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.8285"
                                 y3="-2.1046"
                                 z3="0.3627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.0246"
                                 y3="-0.9957"
                                 z3="1.4954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.2787"
                                 y3="-2.5775"
                                 z3="1.0937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O2/c1-14(2)6-5-10-7-12(15-3)13(16-4)8-11(10)9-14/h7-8H,5-6,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,15,6,4,12,11,5,8,7,14,13,3,2,1/E:(1,2)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:36OOCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s7;s8;s1s11;s2s12s13;s1;s2;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.778387 0.000000 6.199909 6.506013 0.000000 6.466010 6.172156 1.541989 0.000000 4.889065 5.677219 1.546307 2.512519 0.000000 5.672826 4.886192 2.557948 1.528489 2.993786 0.000000 3.668848 4.167392 2.572051 2.886713 1.510633 2.543864 0.000000 4.166933 3.668621 2.932709 2.537823 2.548475 1.506649 1.405890 0.000000 6.565353 6.788049 1.541211 2.545844 2.537848 3.077387 3.238706 3.475396 0.000000 7.401507 7.935737 1.540247 2.508825 2.513552 3.892947 3.875126 4.377267 2.492996 0.000000 2.380672 3.660502 3.850301 4.283111 2.509553 3.821250 1.403799 2.425150 4.373501 5.021296 0.000000 3.660513 2.380822 4.327248 3.823416 3.825852 2.506462 2.425470 1.403534 4.704946 5.780705 2.782690 0.000000 1.362098 2.391765 4.991839 5.143975 3.801391 4.310737 2.431859 2.804918 5.401718 6.277352 1.394409 2.411564 0.000000 2.391895 1.362191 5.183277 4.959633 4.315037 3.797682 2.805281 2.431405 5.538504 6.595899 2.411570 1.394322 1.391245 0.000000 1.426353 3.402524 6.845359 7.273187 5.603640 6.444138 4.467255 4.983671 6.915709 8.078021 3.218495 4.465206 2.378202 3.231204 0.000000 3.402576 1.426342 7.320160 6.827660 6.448324 5.600906 4.984156 4.467082 7.822801 8.659319 4.465051 3.218395 3.231094 2.378266 4.271799 0.000000 6.577843 6.359099 2.166715 1.099072 2.746396 2.148368 3.150763 2.904195 3.489589 2.708419 4.443094 4.108711 5.301662 5.165528 7.551962 6.805783 0.000000 7.501035 7.023450 2.185930 1.097296 3.479021 2.153727 3.936623 3.461906 2.798029 2.749179 5.339874 4.643660 6.164437 5.875778 8.254723 7.686588 1.757205 0.000000 4.932211 6.127175 2.173853 3.460120 1.098006 3.921221 2.143684 3.362948 2.662589 2.850400 2.678238 4.518680 4.039765 4.789484 5.430272 7.000888 3.786708 4.318344 0.000000 5.132359 6.061468 2.175053 2.867092 1.098557 3.534763 2.107394 3.107645 3.468571 2.619261 2.864453 4.313082 4.140512 4.727132 6.027398 6.622228 2.663524 3.837920 1.764530 0.000000 6.125985 4.955317 3.479319 2.144434 3.889940 1.097011 3.342916 2.140576 4.112999 4.642098 4.503802 2.697997 4.788166 4.052973 7.009439 5.444092 2.370481 2.526810 4.891040 4.226366 0.000000 6.085788 5.133744 2.934781 2.160723 3.579637 1.096834 3.142450 2.125067 2.882831 4.302306 4.346806 2.865816 4.750653 4.150153 6.651773 6.020751 3.043426 2.405519 4.324031 4.324245 1.764709 0.000000 7.564361 7.538018 2.186884 2.772381 3.497646 3.407321 4.185859 4.173465 1.095900 2.767123 5.396187 5.362424 6.357736 6.342716 7.910936 8.558139 3.764766 2.575454 3.707298 4.320925 4.308033 3.025383 0.000000 5.965154 5.990861 2.205255 2.861938 2.787770 2.808336 2.955780 2.999042 1.094437 3.472200 3.982049 4.025220 4.804632 4.821612 6.210646 7.123332 3.868252 3.223846 2.924934 3.843089 3.871023 2.386963 1.768206 0.000000 6.765095 7.358634 2.187113 3.501598 2.817838 4.093205 3.709434 4.255295 1.096197 2.705019 4.616106 5.453742 5.740842 6.096276 6.979062 8.442364 4.326556 3.784647 2.500650 3.714434 5.152049 3.925838 1.768621 1.761634 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     </list>
                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="200">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.6607 -89.0210 -98.6302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0497 -0.4141 -4.1417</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7766 4.4163 -5.1929 -0.0497 -0.4141 -4.1417</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-50.6614 0.1646 5.0523 -23.2945 -7.1841 1.8389 -6.9837 -1.4619 -2.5669 18.5425</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4312.5056 -1066.8414 -390.4280 -17.7128 -35.1286 -17.3960 -1.8728 13.0594 13.0959 -851.3881 -813.9401 -257.1045 -55.3953 5.6234 -9.3242</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.878535"
                                 y3="1.565631"
                                 z3="0.429159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.167219"
                                 y3="-1.206253"
                                 z3="-0.491671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.253048"
                                 y3="0.271418"
                                 z3="0.040466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.054805"
                                 y3="-1.255369"
                                 z3="0.269032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.051632"
                                 y3="1.006105"
                                 z3="0.70016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.765844"
                                 y3="-1.792938"
                                 z3="-0.389414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.686619"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 z3="-1.474061">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                                 x3="-0.475129"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.420687"
                                 z3="-0.385487">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.761081"
                                 y3="0.717196"
                                 z3="0.225811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.903227"
                                 y3="-0.635335"
                                 z3="-0.19859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.647324"
                                 y3="1.867462"
                                 z3="-0.800101">
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                                 y3="-1.314428"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a17"
                                 x3="3.017456"
                                 y3="-1.441236"
                                 z3="1.362128">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.931786"
                                 y3="-1.80794"
                                 z3="-0.1228">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.080999"
                                 y3="2.081723"
                                 z3="0.434413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.178817"
                                 y3="0.959014"
                                 z3="1.803058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.564293"
                                 y3="-2.823006"
                                 z3="-0.036295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.920905"
                                 y3="-1.875688"
                                 z3="-1.484969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.102621"
                                 y3="0.002802"
                                 z3="-1.975157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.357091"
                                 y3="0.401261"
                                 z3="-1.980199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.558716"
                                 y3="1.670642"
                                 z3="-1.626542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.445304"
                                 y3="0.254074"
                                 z3="0.23569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.694297"
                                 y3="1.823281"
                                 z3="0.649106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.581956"
                                 y3="0.449548"
                                 z3="1.790479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.395742"
                                 y3="2.258979"
                                 z3="0.840186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.886126"
                                 y3="-2.45276"
                                 z3="-0.729522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.012839"
                                 y3="0.939407"
                                 z3="-1.275907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.01634"
                                 y3="2.430315"
                                 z3="-1.514415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.491804"
                                 y3="2.493436"
                                 z3="-0.472865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.013081"
                                 y3="-1.731901"
                                 z3="0.278286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.251665"
                                 y3="-0.323912"
                                 z3="1.130682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.644825"
                                 y3="-2.002102"
                                 z3="1.427427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O2/c1-14(2)6-5-10-7-12(15-3)13(16-4)8-11(10)9-14/h7-8H,5-6,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,15,6,4,12,11,5,8,7,14,13,3,2,1/E:(1,2)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:36OOCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s7;s8;s1s11;s2s12s13;s1;s2;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.935065 0.000000 6.278724 6.609576 0.000000 6.571773 6.268545 1.556477 0.000000 4.969211 5.792357 1.555108 2.511273 0.000000 5.789672 4.968879 2.580337 1.544005 3.017200 0.000000 3.744402 4.266568 2.588429 2.904326 1.526762 2.571795 0.000000 4.264693 3.743513 2.958240 2.562381 2.575381 1.525820 1.423846 0.000000 6.553644 6.803832 1.551427 2.560343 2.548520 3.052688 3.201329 3.431109 0.000000 7.499801 8.064599 1.548046 2.533340 2.532470 3.927557 3.911830 4.424202 2.527109 0.000000 2.429276 3.757290 3.874321 4.317305 2.543547 3.858718 1.416892 2.446920 4.321136 5.072362 0.000000 3.756519 2.428806 4.367021 3.864453 3.862431 2.543463 2.448664 1.416710 4.671745 5.840741 2.798621 0.000000 1.417708 2.488305 5.037316 5.204386 3.852954 4.372468 2.467811 2.847708 5.357337 6.348698 1.407758 2.442550 0.000000 2.487879 1.417575 5.240851 5.018485 4.375270 3.852083 2.849730 2.466936 5.515311 6.676546 2.443243 1.407521 1.424662 0.000000 1.480952 3.126236 7.132253 7.470853 5.955738 6.547487 4.708110 5.076142 7.111556 8.432616 3.489427 4.401930 2.435881 3.109289 0.000000 3.128017 1.480897 7.523709 7.140838 6.550774 5.955410 5.079484 4.708279 7.932958 8.880398 4.405051 3.490424 3.111153 2.436385 3.532620 0.000000 6.683891 6.460804 2.176115 1.109415 2.713024 2.181314 3.155518 2.934447 3.508104 2.741428 4.474223 4.153315 5.365116 5.224792 7.748678 7.126204 0.000000 7.620113 7.134000 2.193415 1.108135 3.482972 2.182341 3.966001 3.501174 2.829757 2.744536 5.382884 4.705340 6.237514 5.952154 8.450457 8.060753 1.781988 0.000000 4.986317 6.261965 2.192282 3.480206 1.108349 3.973791 2.167895 3.410852 2.713669 2.847282 2.698470 4.577658 4.082527 4.863862 5.863754 7.034126 3.761496 4.343430 0.000000 5.275642 6.207597 2.175658 2.832681 1.111205 3.542700 2.156767 3.146783 3.487886 2.634589 2.967509 4.362570 4.250763 4.817845 6.445590 6.748707 2.580491 3.799719 1.772916 0.000000 6.262228 5.020802 3.526081 2.184568 3.929626 1.107409 3.384974 2.166924 4.107274 4.710420 4.559571 2.728633 4.864138 4.103162 7.053002 5.879960 2.444700 2.577376 4.954283 4.250239 0.000000 6.208155 5.227216 2.951545 2.178771 3.618924 1.109564 3.185303 2.156321 2.843999 4.316494 4.389281 2.924182 4.817347 4.221047 6.744286 6.396736 3.081742 2.429761 4.401222 4.348928 1.767270 0.000000 7.547166 7.517521 2.203784 2.778003 3.517172 3.346609 4.148363 4.108462 1.106757 2.827631 5.344940 5.301275 6.303778 6.295524 8.057255 8.695670 3.794773 2.595997 3.770265 4.346294 4.264680 2.920427 0.000000 5.879843 5.942879 2.214201 2.879283 2.764682 2.773929 2.859452 2.901820 1.104436 3.504073 3.853343 3.939294 4.682482 4.732756 6.292486 7.165936 3.873246 3.287882 2.954747 3.828303 3.847492 2.370655 1.790439 0.000000 6.758339 7.402882 2.197766 3.522594 2.850693 4.091609 3.697444 4.239836 1.106519 2.722471 4.582875 5.446424 5.713187 6.098311 7.255946 8.512675 4.348436 3.808012 2.569080 3.764663 5.167154 3.908826 1.788590 1.783341 0.000000 8.428755 8.765680 2.201000 2.827369 3.506892 4.256693 4.762885 5.048282 2.751161 1.106528 6.004498 6.447891 7.221257 7.414887 9.292565 9.657905 3.168183 2.582857 3.833842 3.691005 4.960307 4.462951 2.598803 3.803799 3.005625 0.000000 7.580406 8.501934 2.203615 3.508629 2.766597 4.767746 4.256002 5.028708 2.809751 1.106956 5.206672 6.421570 6.563117 7.091594 8.466687 9.313118 3.738618 3.789859 2.634808 2.899345 5.643995 5.091988 3.248227 3.794459 2.547825 1.788109 0.000000 7.665361 8.246186 2.204603 2.748406 2.810888 4.208464 4.156542 4.671611 3.503943 1.107035 5.275332 6.055146 6.538649 6.869568 8.743148 8.904446 2.491226 3.029787 3.279893 2.456581 4.811757 4.818347 3.822219 4.378398 3.770162 1.789120 1.789552 0.000000 2.610352 4.632792 4.231267 4.958138 2.752988 4.754199 2.187883 3.447696 4.679303 5.197028 1.096271 3.894596 2.149116 3.424707 3.662869 5.131149 5.061022 6.016201 2.516012 3.040623 5.516931 5.279078 5.766434 4.357038 4.697726 6.205069 5.112225 5.380946 0.000000 4.632462 2.610313 5.014658 4.238136 4.757958 2.753904 3.449140 2.187948 5.249559 6.477032 3.894715 1.096359 3.424446 2.149284 5.127720 3.664677 4.542702 4.898590 5.542573 5.239088 2.573364 2.963636 5.698157 4.497565 6.128925 6.953099 7.164235 6.683840 4.990486 0.000000 2.141507 2.435971 7.414321 7.560123 6.378644 6.453275 4.996273 5.053010 7.341402 8.812614 3.968869 4.124017 2.715686 2.844448 1.105115 2.980820 7.877293 8.484966 6.431558 6.914985 6.840818 6.570980 8.199200 6.431301 7.614860 9.602659 8.961089 9.138555 4.393462 4.645607 0.000000 2.131701 3.780661 6.810558 7.322823 5.711134 6.478486 4.601745 5.077800 6.593302 8.088323 3.462167 4.608682 2.745694 3.516905 1.106883 4.464426 7.724642 8.256867 5.468300 6.337192 7.124915 6.551253 7.535563 5.762619 6.619746 8.910572 8.031390 8.519381 3.527184 5.385006 1.809062 0.000000 2.068117 3.929705 8.073636 8.459034 6.812099 7.585389 5.635457 6.091412 8.097947 9.307672 4.324984 5.415476 3.331670 4.070032 1.100942 3.998650 8.673975 9.464738 6.647887 7.213284 8.070406 7.825371 9.073273 7.318239 8.174279 10.210921 9.278598 9.572530 4.307760 6.126307 1.813640 1.807154 0.000000 3.931000 2.067934 8.508745 8.081952 7.588467 6.812002 6.094274 5.635295 8.827440 9.901493 5.417864 4.325433 4.071405 3.331825 3.997952 1.100954 8.108559 8.954178 8.055686 7.828752 6.674677 7.156110 9.548991 7.998161 9.417079 10.645362 10.344565 9.955410 6.128840 4.308953 3.248367 4.952251 4.323127 0.000000 2.438850 2.141631 7.606819 7.415831 6.456458 6.378021 5.056788 4.996624 8.058677 8.891918 4.128012 3.970107 2.847052 2.716451 2.982494 1.105094 7.358132 8.410852 6.809882 6.591592 6.436821 6.881153 8.918917 7.340240 8.519541 9.755321 9.212632 8.891930 4.650145 4.395362 2.728495 4.013518 3.250612 1.813496 0.000000 3.783180 2.131765 7.394133 6.839921 6.482889 5.711392 5.082413 4.603217 7.979930 8.683404 4.613389 3.464591 3.519511 2.746843 4.464909 1.106866 6.686167 7.736015 7.102729 6.544014 5.472775 6.282944 8.695984 7.308287 8.643308 9.441451 9.207621 8.591991 5.390566 3.530714 4.011973 5.356841 4.953619 1.807114 1.809043 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1735854 0.2791083 0.2470062</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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9316 NPrTT= 46756 LenC2= 8518 LenP2D= 28070.</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= 200 RedAO= T EigKep= 3.38D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36.</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">-694.649603063158</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.750883390432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101280327274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.949815225219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198931834788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.958667946672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008852721453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.973537226394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014869279721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.974286328457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000749102063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.974312610618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026282160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.974317946701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005336083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.974251763280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000066183421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.974252098321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000335041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.974252098896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.974252142992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.974252146443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.974252146580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.974252146571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-694.974252147</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.924403437421e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.891877676937e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.368131089162e+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=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   402653184 MDV=   200497113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497113 LenY=   200456672</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=  20100 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">4.37312578e-01 -6.39501426e-02 1.54651298e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028077027 0.010212816 0.029718720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027702495 -0.003889485 -0.031585838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005957057 0.003387609 0.001811951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001842726 -0.000080890 0.000484993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001227065 -0.004214221 -0.001562623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002853649 -0.000675534 0.001323700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003673099 0.005001137 0.002482678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001139581 -0.005108662 -0.004368885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002634042 -0.001510740 -0.000691682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001211456 -0.000235976 0.000452436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006770619 0.000482107 -0.001813395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006002728 -0.001962285 0.002098344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018647351 0.007882972 -0.001057603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016017100 -0.011965595 0.002480401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006680483 0.005961694 -0.011935469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008563262 -0.004298405 0.011431529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000270530 0.001161174 0.007023335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006465761 -0.001783129 -0.002748241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000876195 0.006227211 -0.001004352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004369674 0.001835207 0.007377834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002216559 -0.006920286 -0.000162069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001472813 -0.002967274 -0.007360467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005314167 -0.004026678 -0.002241148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006375758 -0.001889869 -0.002791145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001504529 0.006488188 -0.000266649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005447305 -0.003224124 -0.002852886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001125385 0.006979461 -0.001157580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000511253 -0.001284058 0.007122539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001280603 0.005625308 0.001163837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002423287 -0.005207817 -0.001406136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001496422 -0.004373335 -0.007994019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006494862 0.005885933 -0.005504046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004087214 0.002060006 0.003890825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004151137 -0.001096333 -0.004147800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000978876 0.004624740 0.007963655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004603130 -0.007100865 0.005825252</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031585838</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007614573</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">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">-694.989398844388</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989427742330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028897942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989426398778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001343551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989518647073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092248295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989518998741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000351667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989518986252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989519065959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989519073315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989519073689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989519073737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989519073744</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">-694.989519074</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.914202052401e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.866432046367e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.356064458447e+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=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   402653184 MDV=   200497113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497113 LenY=   200456672</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=  20100 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">
                  <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="200">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-18.773510 -18.773437 -9.950010 -9.949735 -9.934352 -9.934293 -9.908827 -9.905231 -9.904946 -9.895124 -9.894919 -9.893651 -9.891454 -9.888243 -9.878839 -9.876186 -0.954993 -0.935453 -0.780980 -0.744112 -0.696054 -0.682298 -0.656583 -0.629258 -0.614044 -0.611410 -0.592188 -0.555471 -0.541219 -0.511642 -0.465152 -0.458362 -0.438191 -0.427531 -0.406904 -0.402954 -0.398537 -0.393266 -0.389512 -0.382344 -0.376773 -0.371998 -0.370007 -0.349868 -0.345372 -0.335489 -0.326882 -0.323646 -0.312272 -0.308176 -0.300120 -0.290899 -0.274408 -0.271538 -0.266928 -0.260322 -0.236903 -0.217573 -0.199285 -0.187327 -0.031034 -0.023120 0.039124 0.062515 0.077255 0.087847 0.099720 0.110908 0.112499 0.117675 0.126511 0.127815 0.134372 0.135836 0.143769 0.148193 0.157879 0.160972 0.163986 0.166411 0.171138 0.173912 0.179123 0.182002 0.183096 0.187831 0.189063 0.191970 0.212589 0.216825 0.222644 0.229897 0.237993 0.240288 0.246604 0.251823 0.259207 0.261208 0.276920 0.280864 0.288566 0.295991 0.302282 0.312513 0.316318 0.330013 0.334985 0.336003 0.343090 0.356346 0.363347 0.372042 0.377161 0.387124 0.390876 0.400633 0.409789 0.419305 0.423990 0.432709 0.445497 0.448083 0.470011 0.475402 0.486413 0.496819 0.509465 0.517208 0.521248 0.529136 0.553622 0.569864 0.585620 0.604693 0.617289 0.619608 0.647953 0.659467 0.684417 0.730767 0.745852 0.765995 0.813606 0.834696 0.844473 0.848614 0.878203 0.886926 0.914303 0.934753 0.945420 0.953564 0.957004 0.979082 0.980028 1.003528 1.011403 1.027882 1.056605 1.067684 1.075423 1.083653 1.090184 1.110546 1.117093 1.123553 1.136105 1.145896 1.150056 1.156315 1.170725 1.184931 1.191477 1.203390 1.224923 1.274132 1.284756 1.318309 1.342821 1.423072 1.479662 1.501016 1.731682 1.764443 22.324272 22.518650 22.521210 22.540280 22.566788 22.613524 22.627547 22.653768 22.664863 22.694783 22.710904 22.717938 22.745774 22.816290 41.559198 41.571806</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">29.117608 29.117620 15.955603 15.955294 15.958547 15.958574 15.960632 15.954824 15.954302 15.952992 15.953185 15.956684 15.956055 15.957382 15.956334 15.956417 2.436116 2.617620 1.451645 1.429357 1.510753 1.622659 1.567074 1.531482 1.596088 1.331485 1.612992 1.525836 1.371052 1.598611 1.476183 1.557895 1.270305 1.397101 1.166100 1.263295 1.088251 1.157105 1.147084 1.078346 1.274927 1.174744 1.218528 1.075340 1.195223 1.261113 1.133126 1.148932 1.218105 1.302639 1.349520 1.793810 1.252331 1.597315 1.670980 1.399105 1.944045 1.747118 1.865189 1.661527 1.422878 1.654081 1.937184 1.918933 1.074076 1.533425 1.138741 1.169825 1.183427 1.385585 1.096610 1.195100 1.234864 1.279368 1.238310 1.365470 1.094688 1.083884 0.978748 0.906009 1.217440 1.657780 1.451640 1.138551 1.125355 1.132751 1.351398 1.259936 1.321262 1.727737 1.739083 1.587007 1.256637 1.494743 1.342008 1.561764 1.346128 1.481796 1.271584 1.294818 1.741560 1.777592 1.773091 1.831436 1.805109 1.703431 1.580828 1.387476 1.771657 1.684580 1.470932 2.155314 1.738602 2.250572 1.925984 1.907142 2.128905 2.448809 1.600666 1.651667 2.116270 2.239920 2.360017 1.650731 1.825768 2.036958 2.127287 1.899015 1.874845 2.005224 1.942140 1.777819 1.896191 2.656233 2.898897 2.561803 2.051423 2.154452 2.280784 2.518619 2.424800 2.331143 2.329363 2.919369 2.610798 2.595690 2.878693 2.708077 2.782952 2.862815 2.729300 2.929671 2.986771 2.914839 2.740721 3.097861 2.985760 2.889257 2.790361 2.781864 2.670085 2.764315 2.811180 2.794193 2.677172 2.726607 2.593324 2.684764 2.674739 2.632038 2.749294 2.728650 2.709469 2.680823 2.980883 2.942265 2.675242 2.687676 2.796591 2.979503 2.972126 2.902106 5.411887 5.406533 57.407855 57.399458 57.406711 57.393844 57.412396 57.406169 57.412187 57.399657 57.397982 57.381925 57.396596 57.386673 57.396146 57.387394 105.842708 105.840249</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.914202052402D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2218.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-12T18:35:30.000+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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.273082 -0.273308 0.371935 -0.486932 -0.593395 -0.579940 0.331337 0.341342 -0.771525 -0.769627 -0.562522 -0.552764 0.186810 0.186504 -0.531040 -0.531221 0.213488 0.212468 0.219002 0.224827 0.224220 0.235457 0.214724 0.239882 0.211711 0.217838 0.213431 0.215220 0.258896 0.257511 0.234140 0.211682 0.228660 0.228629 0.234123 0.211521</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.93429 -9.90883 -9.90523 -9.90495 -9.89512 -9.89492 -9.89365 -9.89145 -9.88824 -9.87884 -9.87619 -0.95499 -0.93545 -0.78098 -0.74411 -0.69605 -0.68230 -0.65658 -0.62926 -0.61404 -0.61141 -0.59219 -0.55547 -0.54122 -0.51164 -0.46515 -0.45836 -0.43819 -0.42753 -0.40690 -0.40295 -0.39854 -0.39327 -0.38951 -0.38234 -0.37677 -0.37200 -0.37001 -0.34987 -0.34537 -0.33549 -0.32688 -0.32365 -0.31227 -0.30818 -0.30012 -0.29090 -0.27441 -0.27154 -0.26693 -0.26032 -0.23690 -0.21757 -0.19929 -0.18733</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.03103 -0.02312 0.03912 0.06251 0.07726 0.08785 0.09972 0.11091 0.11250 0.11767 0.12651 0.12782 0.13437 0.13584 0.14377 0.14819 0.15788 0.16097 0.16399 0.16641 0.17114 0.17391 0.17912 0.18200 0.18310 0.18783 0.18906 0.19197 0.21259 0.21683 0.22264 0.22990 0.23799 0.24029 0.24660 0.25182 0.25921 0.26121 0.27692 0.28086 0.28857 0.29599 0.30228 0.31251 0.31632 0.33001 0.33499 0.33600 0.34309 0.35635 0.36335 0.37204 0.37716 0.38712 0.39088 0.40063 0.40979 0.41931 0.42399 0.43271 0.44550 0.44808 0.47001 0.47540 0.48641 0.49682 0.50946 0.51721 0.52125 0.52914 0.55362 0.56986 0.58562 0.60469 0.61729 0.61961 0.64795 0.65947 0.68442 0.73077 0.74585 0.76599 0.81361 0.83470 0.84447 0.84861 0.87820 0.88693 0.91430 0.93475 0.94542 0.95356 0.95700 0.97908 0.98003 1.00353 1.01140 1.02788 1.05660 1.06768 1.07542 1.08365 1.09018 1.11055 1.11709 1.12355 1.13610 1.14590 1.15006 1.15632 1.17073 1.18493 1.19148 1.20339 1.22492 1.27413 1.28476 1.31831 1.34282 1.42307 1.47966 1.50102 1.73168 1.76444 22.32427 22.51865 22.52121 22.54028 22.56679 22.61352 22.62755 22.65377 22.66486 22.69478 22.71090 22.71794 22.74577 22.81629 41.55920 41.57181</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="200">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="200">-18.77351 -18.77344 -9.95001 -9.94974 -9.93435 -9.93429 -9.90883 -9.90523 -9.90495 -9.89512 -9.89492 -9.89365 -9.89145 -9.88824 -9.87884 -9.87619 -0.95499 -0.93545 -0.78098 -0.74411 -0.69605 -0.68230 -0.65658 -0.62926 -0.61404 -0.61141 -0.59219 -0.55547 -0.54122 -0.51164 -0.46515 -0.45836 -0.43819 -0.42753 -0.40690 -0.40295 -0.39854 -0.39327 -0.38951 -0.38234 -0.37677 -0.37200 -0.37001 -0.34987 -0.34537 -0.33549 -0.32688 -0.32365 -0.31227 -0.30818 -0.30012 -0.29090 -0.27441 -0.27154 -0.26693 -0.26032 -0.23690 -0.21757 -0.19929 -0.18733 -0.03103 -0.02312 0.03912 0.06251 0.07726 0.08785 0.09972 0.11091 0.11250 0.11767 0.12651 0.12782 0.13437 0.13584 0.14377 0.14819 0.15788 0.16097 0.16399 0.16641 0.17114 0.17391 0.17912 0.18200 0.18310 0.18783 0.18906 0.19197 0.21259 0.21683 0.22264 0.22990 0.23799 0.24029 0.24660 0.25182 0.25921 0.26121 0.27692 0.28086 0.28857 0.29599 0.30228 0.31251 0.31632 0.33001 0.33499 0.33600 0.34309 0.35635 0.36335 0.37204 0.37716 0.38712 0.39088 0.40063 0.40979 0.41931 0.42399 0.43271 0.44550 0.44808 0.47001 0.47540 0.48641 0.49682 0.50946 0.51721 0.52125 0.52914 0.55362 0.56986 0.58562 0.60469 0.61729 0.61961 0.64795 0.65947 0.68442 0.73077 0.74585 0.76599 0.81361 0.83470 0.84447 0.84861 0.87820 0.88693 0.91430 0.93475 0.94542 0.95356 0.95700 0.97908 0.98003 1.00353 1.01140 1.02788 1.05660 1.06768 1.07542 1.08365 1.09018 1.11055 1.11709 1.12355 1.13610 1.14590 1.15006 1.15632 1.17073 1.18493 1.19148 1.20339 1.22492 1.27413 1.28476 1.31831 1.34282 1.42307 1.47966 1.50102 1.73168 1.76444 22.32427 22.51865 22.52121 22.54028 22.56679 22.61352 22.62755 22.65377 22.66486 22.69478 22.71090 22.71794 22.74577 22.81629 41.55920 41.57181</array>
                        <matrix cols="200"
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                                dictRef="g:orbitalcoeff"
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                                rows="200">1.13234 0.85941 0.94069 0.91614 1.09754 1.23515 1.09172 0.28141 0.40238 0.34527 1.13234 0.85941 0.94064 0.91610 1.01348 1.30773 1.10336 0.21715 0.45214 0.35968 1.17439 0.81406 0.72392 0.47976 0.85451 0.85421 0.85168 -0.04540 -0.00663 -0.06267 1.17431 0.81416 0.72064 0.65360 0.88136 0.86676 0.90495 0.14856 0.08790 0.21899 1.17427 0.81408 0.71979 0.69793 0.86271 0.90317 0.90719 0.08472 0.21926 0.20307 1.17424 0.81416 0.72012 0.66880 0.86540 0.90072 0.91411 0.10553 0.20518 0.20170 1.17438 0.81385 0.75062 0.43212 0.90439 0.89517 0.78599 -0.08409 -0.17543 0.16495 1.17437 0.81385 0.74995 0.43238 0.90671 0.89205 0.78690 -0.09647 -0.14854 0.15784 1.17426 0.81427 0.72290 0.71489 0.92290 0.91258 0.86882 0.24797 0.23460 0.14545 1.17427 0.81424 0.72440 0.71801 0.88238 0.91186 0.90598 0.17402 0.22942 0.22522 1.17434 0.81395 0.74556 0.58408 0.90874 0.92526 0.79804 0.12505 0.23580 0.25649 1.17434 0.81395 0.74544 0.58315 0.91400 0.91990 0.79822 0.10478 0.23700 0.25541 1.17441 0.81390 0.76210 0.35876 0.83680 0.85882 0.84702 -0.04176 -0.00119 0.19690 1.17441 0.81391 0.76207 0.35982 0.80461 0.89677 0.84132 -0.03886 -0.00074 0.19656 1.17438 0.81431 0.74642 0.69470 0.88510 0.96239 0.77821 0.17184 0.19160 0.11135 1.17438 0.81431 0.74643 0.69456 0.85153 0.97552 0.79865 0.15409 0.19846 0.12215 0.51405 0.27696 0.51441 0.27931 0.51338 0.26955 0.51078 0.27117 0.51304 0.26497 0.51234 0.25800 0.51115 0.27840 0.51248 0.24909 0.51109 0.28022 0.51102 0.27338 0.51082 0.27815 0.51127 0.27744 0.51247 0.23048 0.51232 0.23286 0.50964 0.23771 0.51286 0.26695 0.51435 0.25909 0.51435 0.25913 0.50966 0.23772 0.51287 0.26688</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.302046 -0.302019 0.362179 -0.471237 -0.586188 -0.569952 0.338062 0.330951 -0.758637 -0.759795 -0.567304 -0.546184 0.194250 0.190137 -0.530294 -0.530073 0.208991 0.206272 0.217069 0.218051 0.221990 0.229664 0.210451 0.238429 0.208689 0.215592 0.211028 0.211286 0.257046 0.254827 0.252646 0.220184 0.226555 0.226516 0.252617 0.220250</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">1.94486837e-01 -3.63322622e-02 1.64371246e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4943 -0.0923 0.0042</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5029</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.0605 -93.5418 -98.9796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9690 -0.1283 -3.7620</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.1335 -0.3479 -5.7856 -0.9690 -0.1283 -3.7620</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-86.5517 -0.3568 4.7223 -13.4446 -0.9498 1.3630 -8.6335 -1.0891 -2.6814 19.2340</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4459.6382 -979.2720 -408.5401 -24.0276 -47.9364 2.3880 -24.4560 -3.4175 -18.2305 -918.0643 -866.8163 -237.7592 -61.2855 0.3360 -5.3356</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">-694.9895191</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.314E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.524E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.5600941,-0.2586238,-4.3014703,-0.7204422,-0.0953884,-2.7969916</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1944868 -0.0363323 0.0016437</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.8785353"
                        y3="1.56563053"
                        z3="0.42915937">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000229627 0.000137985 0.000131832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000226768 -0.000079225 -0.000132626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000045425 0.000046643 0.000016690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025083 -0.000058363 0.000015226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000034451 -0.000032567 -0.000030259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000029889 0.000040050 0.000023582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000073647 -0.000054593 -0.000008575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000046169 0.000034666 0.000022425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000016243 -0.000005171 -0.000060377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014418 -0.000007732 0.000000910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000076357 -0.000010689 -0.000051153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000054433 0.000026591 0.000051285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000212284 -0.000057485 -0.000081218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000202289 0.000005835 0.000085029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000020151 -0.000056728 0.000006936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000042999 0.000051731 -0.000007524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000447 0.000019828 0.000000093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000197 0.000007238 0.000002702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001586 0.000013351 0.000007247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000015407 0.000011569 0.000011160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009150 -0.000012533 -0.000001970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000571 -0.000016182 -0.000011112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001877 0.000000411 0.000002014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000367 -0.000009809 0.000013392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009226 -0.000004315 0.000004635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001455 0.000006034 -0.000005207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001093 0.000003906 -0.000008021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002967 0.000001979 -0.000005359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000012399 -0.000001330 -0.000004954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010217 0.000002394 0.000003635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001435 -0.000032277 0.000008108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005920 0.000019780 -0.000019557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000005960 -0.000016390 -0.000002118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001511 0.000015264 0.000002181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000009932 0.000030363 -0.000005759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000091 -0.000020230 0.000026707</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.16721853"
                        y3="-1.20625308"
                        z3="-0.49167135"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.25304778"
                        y3="0.27141786"
                        z3="0.04046567"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.05480483"
                        y3="-1.25536909"
                        z3="0.26903166"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.05163218"
                        y3="1.0061055"
                        z3="0.70015996"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.76584397"
                        y3="-1.79293839"
                        z3="-0.38941412"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.68661876"
                        y3="0.42442277"
                        z3="0.34045816"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.54721388"
                        y3="-0.91193599"
                        z3="-0.13076247"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.31810094"
                        y3="0.60141866"
                        z3="-1.47406133"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.56846288"
                        y3="0.72569314"
                        z3="0.7185237"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.47512897"
                        y3="1.21946268"
                        z3="0.50119624"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.750228"
                        y3="-1.42068693"
                        z3="-0.38548745"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.76108084"
                        y3="0.717196"
                        z3="0.22581059"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.90322731"
                        y3="-0.63533457"
                        z3="-0.19859021"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.64732393"
                        y3="1.86746191"
                        z3="-0.80010059"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.07430224"
                        y3="-1.31442802"
                        z3="0.67389821"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.01745646"
                        y3="-1.44123608"
                        z3="1.36212813"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.93178626"
                        y3="-1.80794016"
                        z3="-0.12279987"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.08099854"
                        y3="2.08172312"
                        z3="0.43441294"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.17881744"
                        y3="0.95901398"
                        z3="1.80305768"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.56429269"
                        y3="-2.82300591"
                        z3="-0.03629454"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.92090521"
                        y3="-1.87568752"
                        z3="-1.4849692"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.10262138"
                        y3="0.00280232"
                        z3="-1.97515716"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.35709126"
                        y3="0.40126106"
                        z3="-1.98019937"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.55871633"
                        y3="1.67064211"
                        z3="-1.62654155"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.44530374"
                        y3="0.25407387"
                        z3="0.2356897"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.69429693"
                        y3="1.82328092"
                        z3="0.64910596"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.58195576"
                        y3="0.44954784"
                        z3="1.7904792"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.39574227"
                        y3="2.25897897"
                        z3="0.84018612"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.88612628"
                        y3="-2.45276024"
                        z3="-0.7295225"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.01283887"
                        y3="0.9394068"
                        z3="-1.27590731"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.01633955"
                        y3="2.43031503"
                        z3="-1.51441455"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.4918043"
                        y3="2.49343569"
                        z3="-0.47286489"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.01308126"
                        y3="-1.73190096"
                        z3="0.27828603"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.2516649"
                        y3="-0.32391165"
                        z3="1.1306823"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.64482463"
                        y3="-2.00210215"
                        z3="1.42742685"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20O2/c1-14(2)6-5-10-7-12(15-3)13(16-4)8-11(10)9-14/h7-8H,5-6,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,15,6,4,12,11,5,8,7,14,13,3,2,1/E:(1,2)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:36OOCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s7;s8;s1s11;s2s12s13;s1;s2;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178940</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Sep-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.87854"
                        y3="1.56563"
                        z3="0.42916"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.16722"
                        y3="-1.20625"
                        z3="-0.49167"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.25305"
                        y3="0.27142"
                        z3="0.04047"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.0548"
                        y3="-1.25537"
                        z3="0.26903"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.05163"
                        y3="1.00611"
                        z3="0.70016"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.76584"
                        y3="-1.79294"
                        z3="-0.38941"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.68662"
                        y3="0.42442"
                        z3="0.34046"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.54721"
                        y3="-0.91194"
                        z3="-0.13076"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3181"
                        y3="0.60142"
                        z3="-1.47406"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.56846"
                        y3="0.72569"
                        z3="0.71852"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.47513"
                        y3="1.21946"
                        z3="0.5012"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.75023"
                        y3="-1.42069"
                        z3="-0.38549"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.76108"
                        y3="0.7172"
                        z3="0.22581"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.90323"
                        y3="-0.63534"
                        z3="-0.19859"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.64732"
                        y3="1.86746"
                        z3="-0.8001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.0743"
                        y3="-1.31443"
                        z3="0.6739"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.01746"
                        y3="-1.44124"
                        z3="1.36213"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.93179"
                        y3="-1.80794"
                        z3="-0.1228"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0810"
                        y3="2.08172"
                        z3="0.43441"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.17882"
                        y3="0.95901"
                        z3="1.80306"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.56429"
                        y3="-2.82301"
                        z3="-0.0363"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.92091"
                        y3="-1.87569"
                        z3="-1.48497"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.10262"
                        y3="0.0028"
                        z3="-1.97516"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.35709"
                        y3="0.40126"
                        z3="-1.9802"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.55872"
                        y3="1.67064"
                        z3="-1.62654"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.4453"
                        y3="0.25407"
                        z3="0.23569"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6943"
                        y3="1.82328"
                        z3="0.64911"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.58196"
                        y3="0.44955"
                        z3="1.79048"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.39574"
                        y3="2.25898"
                        z3="0.84019"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.88613"
                        y3="-2.45276"
                        z3="-0.72952"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.01284"
                        y3="0.93941"
                        z3="-1.27591"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.01634"
                        y3="2.43032"
                        z3="-1.51442"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.4918"
                        y3="2.49344"
                        z3="-0.47287"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.01308"
                        y3="-1.7319"
                        z3="0.27829"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.25167"
                        y3="-0.32391"
                        z3="1.13068"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.64482"
                        y3="-2.0021"
                        z3="1.42743"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 20 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H20O2/c1-14(2)6-5-10-7-12(15-3)13(16-4)8-11(10)9-14/h7-8H,5-6,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,15,6,4,12,11,5,8,7,14,13,3,2,1/E:(1,2)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:36OOCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s7;s8;s1s11;s2s12s13;s1;s2;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/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-29828.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=000178940-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178940</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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">0.000273 0.000073 0.033946 0.010918</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">-4.753834e-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">1123.9578743529</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.878535"
                                 y3="1.565631"
                                 z3="0.429159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.167219"
                                 y3="-1.206253"
                                 z3="-0.491671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.253048"
                                 y3="0.271418"
                                 z3="0.040466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.054805"
                                 y3="-1.255369"
                                 z3="0.269032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.051632"
                                 y3="1.006105"
                                 z3="0.70016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.765844"
                                 y3="-1.792938"
                                 z3="-0.389414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.686619"
                                 y3="0.424423"
                                 z3="0.340458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.547214"
                                 y3="-0.911936"
                                 z3="-0.130762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.318101"
                                 y3="0.601419"
                                 z3="-1.474061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.568463"
                                 y3="0.725693"
                                 z3="0.718524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.475129"
                                 y3="1.219463"
                                 z3="0.501196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.750228"
                                 y3="-1.420687"
                                 z3="-0.385487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.761081"
                                 y3="0.717196"
                                 z3="0.225811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.903227"
                                 y3="-0.635335"
                                 z3="-0.19859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.647324"
                                 y3="1.867462"
                                 z3="-0.800101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.074302"
                                 y3="-1.314428"
                                 z3="0.673898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.017456"
                                 y3="-1.441236"
                                 z3="1.362128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.931786"
                                 y3="-1.80794"
                                 z3="-0.1228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.080999"
                                 y3="2.081723"
                                 z3="0.434413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.178817"
                                 y3="0.959014"
                                 z3="1.803058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.564293"
                                 y3="-2.823006"
                                 z3="-0.036295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.920905"
                                 y3="-1.875688"
                                 z3="-1.484969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.102621"
                                 y3="0.002802"
                                 z3="-1.975157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.357091"
                                 y3="0.401261"
                                 z3="-1.980199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.558716"
                                 y3="1.670642"
                                 z3="-1.626542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.445304"
                                 y3="0.254074"
                                 z3="0.23569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.694297"
                                 y3="1.823281"
                                 z3="0.649106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.581956"
                                 y3="0.449548"
                                 z3="1.790479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.395742"
                                 y3="2.258979"
                                 z3="0.840186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.886126"
                                 y3="-2.45276"
                                 z3="-0.729522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.012839"
                                 y3="0.939407"
                                 z3="-1.275907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.01634"
                                 y3="2.430315"
                                 z3="-1.514415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.491804"
                                 y3="2.493436"
                                 z3="-0.472865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.013081"
                                 y3="-1.731901"
                                 z3="0.278286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.251665"
                                 y3="-0.323912"
                                 z3="1.130682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.644825"
                                 y3="-2.002102"
                                 z3="1.427427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O2/c1-14(2)6-5-10-7-12(15-3)13(16-4)8-11(10)9-14/h7-8H,5-6,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,15,6,4,12,11,5,8,7,14,13,3,2,1/E:(1,2)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:36OOCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s7;s8;s1s11;s2s12s13;s1;s2;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.935065 0.000000 6.278724 6.609577 0.000000 6.571773 6.268546 1.556477 0.000000 4.969211 5.792357 1.555108 2.511273 0.000000 5.789672 4.968880 2.580337 1.544005 3.017199 0.000000 3.744402 4.266569 2.588429 2.904326 1.526761 2.571795 0.000000 4.264693 3.743513 2.958240 2.562381 2.575381 1.525819 1.423846 0.000000 6.553644 6.803833 1.551427 2.560344 2.548519 3.052688 3.201329 3.431109 0.000000 7.499800 8.064599 1.548046 2.533340 2.532470 3.927557 3.911830 4.424202 2.527109 0.000000 2.429276 3.757290 3.874321 4.317306 2.543547 3.858718 1.416892 2.446920 4.321136 5.072362 0.000000 3.756519 2.428807 4.367021 3.864454 3.862430 2.543463 2.448664 1.416710 4.671746 5.840742 2.798621 0.000000 1.417708 2.488305 5.037317 5.204386 3.852954 4.372468 2.467812 2.847708 5.357337 6.348698 1.407758 2.442550 0.000000 2.487880 1.417575 5.240851 5.018485 4.375270 3.852083 2.849730 2.466935 5.515311 6.676546 2.443244 1.407521 1.424662 0.000000 1.480952 3.126236 7.132254 7.470853 5.955738 6.547487 4.708110 5.076142 7.111556 8.432616 3.489427 4.401931 2.435882 3.109290 0.000000 3.128018 1.480896 7.523709 7.140838 6.550773 5.955410 5.079484 4.708279 7.932958 8.880398 4.405051 3.490423 3.111152 2.436384 3.532620 0.000000 6.683890 6.460804 2.176115 1.109414 2.713023 2.181313 3.155518 2.934446 3.508104 2.741428 4.474223 4.153315 5.365115 5.224791 7.748678 7.126203 0.000000 7.620112 7.134001 2.193415 1.108135 3.482972 2.182341 3.966001 3.501173 2.829757 2.744536 5.382884 4.705340 6.237514 5.952153 8.450457 8.060752 1.781988 0.000000 4.986317 6.261965 2.192281 3.480206 1.108349 3.973791 2.167894 3.410852 2.713668 2.847282 2.698470 4.577659 4.082527 4.863862 5.863755 7.034126 3.761495 4.343429 0.000000 5.275641 6.207597 2.175659 2.832681 1.111205 3.542700 2.156766 3.146783 3.487886 2.634589 2.967509 4.362569 4.250762 4.817845 6.445590 6.748706 2.580491 3.799719 1.772917 0.000000 6.262228 5.020803 3.526081 2.184568 3.929625 1.107410 3.384974 2.166925 4.107274 4.710420 4.559572 2.728634 4.864138 4.103162 7.053002 5.879960 2.444700 2.577376 4.954283 4.250239 0.000000 6.208155 5.227216 2.951546 2.178771 3.618924 1.109564 3.185303 2.156321 2.844000 4.316495 4.389281 2.924182 4.817347 4.221046 6.744286 6.396736 3.081742 2.429761 4.401222 4.348928 1.767269 0.000000 7.547166 7.517521 2.203784 2.778002 3.517171 3.346609 4.148362 4.108462 1.106757 2.827631 5.344940 5.301275 6.303778 6.295524 8.057255 8.695669 3.794773 2.595996 3.770265 4.346294 4.264679 2.920427 0.000000 5.879842 5.942880 2.214201 2.879283 2.764682 2.773928 2.859451 2.901820 1.104436 3.504073 3.853342 3.939293 4.682482 4.732755 6.292486 7.165936 3.873245 3.287881 2.954747 3.828303 3.847491 2.370656 1.790438 0.000000 6.758338 7.402882 2.197766 3.522594 2.850694 4.091609 3.697444 4.239836 1.106519 2.722472 4.582874 5.446424 5.713187 6.098311 7.255946 8.512675 4.348436 3.808012 2.569080 3.764664 5.167154 3.908826 1.788590 1.783341 0.000000 8.428755 8.765681 2.201000 2.827369 3.506892 4.256693 4.762885 5.048282 2.751162 1.106528 6.004498 6.447891 7.221258 7.414887 9.292565 9.657905 3.168183 2.582858 3.833841 3.691005 4.960307 4.462952 2.598804 3.803799 3.005626 0.000000 7.580405 8.501934 2.203615 3.508629 2.766597 4.767746 4.256002 5.028708 2.809751 1.106956 5.206673 6.421570 6.563117 7.091594 8.466687 9.313118 3.738618 3.789859 2.634808 2.899345 5.643995 5.091989 3.248227 3.794459 2.547826 1.788109 0.000000 7.665361 8.246187 2.204603 2.748406 2.810888 4.208463 4.156542 4.671611 3.503943 1.107035 5.275332 6.055146 6.538650 6.869568 8.743148 8.904446 2.491226 3.029787 3.279893 2.456581 4.811757 4.818348 3.822219 4.378398 3.770162 1.789120 1.789552 0.000000 2.610352 4.632792 4.231267 4.958138 2.752987 4.754198 2.187882 3.447696 4.679303 5.197028 1.096271 3.894596 2.149117 3.424707 3.662869 5.131149 5.061021 6.016201 2.516012 3.040623 5.516931 5.279079 5.766434 4.357038 4.697726 6.205069 5.112225 5.380946 0.000000 4.632462 2.610314 5.014657 4.238135 4.757958 2.753903 3.449140 2.187948 5.249559 6.477032 3.894715 1.096359 3.424446 2.149283 5.127720 3.664676 4.542701 4.898590 5.542573 5.239088 2.573363 2.963635 5.698157 4.497564 6.128924 6.953099 7.164235 6.683840 4.990485 0.000000 2.141507 2.435971 7.414321 7.560124 6.378644 6.453275 4.996274 5.053010 7.341402 8.812614 3.968869 4.124018 2.715686 2.844448 1.105115 2.980820 7.877293 8.484965 6.431558 6.914985 6.840818 6.570980 8.199199 6.431301 7.614860 9.602660 8.961090 9.138555 4.393462 4.645607 0.000000 2.131701 3.780661 6.810559 7.322824 5.711134 6.478486 4.601746 5.077800 6.593302 8.088324 3.462167 4.608683 2.745695 3.516906 1.106882 4.464426 7.724642 8.256867 5.468301 6.337193 7.124915 6.551253 7.535563 5.762619 6.619746 8.910573 8.031391 8.519382 3.527185 5.385006 1.809061 0.000000 2.068117 3.929705 8.073636 8.459034 6.812099 7.585389 5.635457 6.091412 8.097947 9.307672 4.324983 5.415476 3.331670 4.070033 1.100942 3.998650 8.673974 9.464737 6.647887 7.213284 8.070406 7.825371 9.073273 7.318238 8.174279 10.210921 9.278598 9.572530 4.307760 6.126307 1.813640 1.807154 0.000000 3.931001 2.067933 8.508745 8.081952 7.588467 6.812002 6.094274 5.635294 8.827440 9.901493 5.417864 4.325432 4.071404 3.331825 3.997953 1.100953 8.108559 8.954178 8.055686 7.828751 6.674678 7.156110 9.548991 7.998160 9.417079 10.645362 10.344564 9.955410 6.128840 4.308953 3.248367 4.952251 4.323127 0.000000 2.438851 2.141630 7.606820 7.415831 6.456458 6.378020 5.056788 4.996624 8.058677 8.891918 4.128012 3.970106 2.847052 2.716452 2.982494 1.105093 7.358132 8.410852 6.809883 6.591592 6.436822 6.881152 8.918917 7.340239 8.519541 9.755321 9.212632 8.891931 4.650146 4.395362 2.728495 4.013519 3.250612 1.813496 0.000000 3.783181 2.131765 7.394133 6.839922 6.482889 5.711392 5.082414 4.603217 7.979931 8.683404 4.613389 3.464591 3.519510 2.746843 4.464909 1.106866 6.686167 7.736016 7.102729 6.544014 5.472776 6.282944 8.695984 7.308287 8.643308 9.441452 9.207622 8.591992 5.390566 3.530714 4.011973 5.356841 4.953619 1.807113 1.809042 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.925047"
                                 y3="-1.565004"
                                 z3="-0.378754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.208207"
                                 y3="1.250866"
                                 z3="0.399258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.2092"
                                 y3="-0.27558"
                                 z3="-0.017109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.018504"
                                 y3="1.238453"
                                 z3="-0.323637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.008898"
                                 y3="-1.038158"
                                 z3="-0.646483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.72771"
                                 y3="1.81334"
                                 z3="0.298702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.644061"
                                 y3="-0.434007"
                                 z3="-0.325207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.507152"
                                 y3="0.924936"
                                 z3="0.077122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.263653"
                                 y3="-0.528976"
                                 z3="1.512516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.526902"
                                 y3="-0.768368"
                                 z3="-0.663069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.519871"
                                 y3="-1.23183"
                                 z3="-0.452976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.789768"
                                 y3="1.450702"
                                 z3="0.297663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.805454"
                                 y3="-0.71154"
                                 z3="-0.211402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.944752"
                                 y3="0.661202"
                                 z3="0.143335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.702554"
                                 y3="-1.801567"
                                 z3="0.859285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.107695"
                                 y3="1.303452"
                                 z3="-0.77599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.988595"
                                 y3="1.369062"
                                 z3="-1.424931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.895287"
                                 y3="1.806835"
                                 z3="0.045358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.03231"
                                 y3="-2.099098"
                                 z3="-0.326644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.143021"
                                 y3="-1.047252"
                                 z3="-1.749527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.532471"
                                 y3="2.825018"
                                 z3="-0.107186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.876394"
                                 y3="1.950692"
                                 z3="1.389647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.047493"
                                 y3="0.09125"
                                 z3="1.987727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.300375"
                                 y3="-0.299969"
                                 z3="2.001834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.499026"
                                 y3="-1.590028"
                                 z3="1.720247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.402662"
                                 y3="-0.276242"
                                 z3="-0.199108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.647892"
                                 y3="-1.861515"
                                 z3="-0.537587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.548068"
                                 y3="-0.546719"
                                 z3="-1.747481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.442594"
                                 y3="-2.287415"
                                 z3="-0.738597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.923616"
                                 y3="2.499317"
                                 z3="0.58834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.067238"
                                 y3="-0.849336"
                                 z3="1.285359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.078224"
                                 y3="-2.329995"
                                 z3="1.605049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.547527"
                                 y3="-2.440119"
                                 z3="0.558709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.047191"
                                 y3="1.743836"
                                 z3="-0.407875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.286243"
                                 y3="0.291813"
                                 z3="-1.183345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.67085"
                                 y3="1.950629"
                                 z3="-1.560516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O2/c1-14(2)6-5-10-7-12(15-3)13(16-4)8-11(10)9-14/h7-8H,5-6,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,15,6,4,12,11,5,8,7,14,13,3,2,1/E:(1,2)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:36OOCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s7;s8;s1s11;s2s12s13;s1;s2;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1735855 0.2791083 0.2470062</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= 9316 NPrTT= 46756 LenC2= 8518 LenP2D= 28070.</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= 200 RedAO= T EigKep= 3.38D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 195 196 197 197 197 MxSgAt= 36 MxSgA2= 36.</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">-694.687914118549</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.772746936365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084832817816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.953217975961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180471039596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.968494170815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015276194854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.988770596882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020276426067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989447092853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000676495972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989485124264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038031410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989495253471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010129207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989543157802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047904330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989543452703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989543497034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989543542792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989543552125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989543552216</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">-694.989543552261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.989543552233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-694.989543552</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.914200841366e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.866432072377e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.356064570335e+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=206216608.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141358 IEndB=      141358 NGot=   402653184 MDV=   200496777</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200496777 LenY=   200456336</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=  20100 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652620 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=206085764.</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= 20100 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 2.96D+02 1.00D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 9.50D+01 2.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 2.86D-01 4.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 1.50D-04 1.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 1.04D-08 8.63D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 5.52D-13 8.94D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 5.81D-16 1.93D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 491 with 111 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 157.92 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">214.171 1.544 150.872 -3.119 5.039 108.716</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">327.655 5.513 285.115 -7.949 27.451 185.299</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">PT2154.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-12T18:44:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.77351 -18.77343 -9.95001 -9.94973 -9.93435 -9.93429 -9.90883 -9.90523 -9.90494 -9.89512 -9.89492 -9.89365 -9.89145 -9.88825 -9.87884 -9.87619 -0.95499 -0.93545 -0.78098 -0.74411 -0.69605 -0.68230 -0.65658 -0.62926 -0.61404 -0.61141 -0.59219 -0.55547 -0.54122 -0.51164 -0.46515 -0.45836 -0.43819 -0.42753 -0.40691 -0.40295 -0.39854 -0.39327 -0.38951 -0.38234 -0.37677 -0.37200 -0.37001 -0.34987 -0.34538 -0.33549 -0.32688 -0.32365 -0.31227 -0.30818 -0.30012 -0.29090 -0.27441 -0.27154 -0.26693 -0.26032 -0.23690 -0.21757 -0.19928 -0.18732</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.03103 -0.02312 0.03913 0.06252 0.07725 0.08785 0.09972 0.11091 0.11249 0.11768 0.12651 0.12781 0.13438 0.13584 0.14377 0.14819 0.15788 0.16097 0.16399 0.16641 0.17114 0.17391 0.17913 0.18200 0.18310 0.18783 0.18906 0.19197 0.21259 0.21682 0.22264 0.22990 0.23800 0.24029 0.24661 0.25182 0.25922 0.26121 0.27692 0.28088 0.28857 0.29599 0.30229 0.31250 0.31630 0.33001 0.33499 0.33600 0.34311 0.35635 0.36335 0.37204 0.37716 0.38711 0.39087 0.40067 0.40979 0.41931 0.42400 0.43269 0.44550 0.44809 0.47002 0.47542 0.48640 0.49682 0.50947 0.51720 0.52125 0.52913 0.55362 0.56986 0.58561 0.60470 0.61729 0.61960 0.64795 0.65948 0.68442 0.73078 0.74582 0.76600 0.81360 0.83470 0.84447 0.84863 0.87820 0.88691 0.91430 0.93476 0.94543 0.95357 0.95701 0.97907 0.98002 1.00353 1.01140 1.02787 1.05661 1.06768 1.07542 1.08366 1.09018 1.11053 1.11709 1.12356 1.13610 1.14590 1.15006 1.15632 1.17074 1.18493 1.19148 1.20339 1.22495 1.27412 1.28476 1.31831 1.34283 1.42307 1.47966 1.50102 1.73168 1.76445 22.32427 22.51865 22.52121 22.54028 22.56679 22.61353 22.62754 22.65376 22.66486 22.69478 22.71090 22.71794 22.74578 22.81629 41.55920 41.57181</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.302053 -0.302034 0.361819 -0.470933 -0.586139 -0.570105 0.338266 0.330811 -0.758554 -0.759761 -0.567282 -0.546257 0.194245 0.190220 -0.530277 -0.530055 0.208975 0.206229 0.217070 0.218041 0.221993 0.229694 0.210459 0.238458 0.208681 0.215591 0.211025 0.211279 0.257021 0.254837 0.252642 0.220176 0.226552 0.226515 0.252612 0.220240</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">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="16">-0.302053 -0.302034 0.361819 -0.055729 -0.151028 -0.118418 0.338266 0.330811 -0.100956 -0.121866 -0.310261 -0.291420 0.194245 0.190220 0.169092 0.169311</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">1.94793032e-01 3.54435495e-02 -2.25962119e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.14171258e+02 1.54362982e+00 1.50872351e+02 -3.11850233e+00 5.03942616e+00 1.08716165e+02</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">-5.6699 -0.0005 -0.0002 0.0005 5.8630 14.2868 47.0194 68.0960 80.8508</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">46.6793 67.7382 80.8223 104.5164 143.6046 155.8035 160.5488 164.5205 196.0970 212.8350 231.7675 244.2643 263.1461 273.1428 279.9435 285.9365 348.2446 373.8097 381.2144 403.9697 430.9605 437.3868 493.4294 498.7342 546.5645 626.5671 642.8857 691.3156 710.4749 730.3666 738.8608 772.2863 859.2238 886.9975 891.0182 895.3121 919.8803 925.7082 934.9416 948.9714 957.8653 1001.2023 1015.1526 1033.7124 1082.8933 1113.3664 1114.4898 1134.8095 1145.7288 1148.3297 1152.9783 1159.4379 1168.3246 1189.0566 1211.9706 1236.0340 1272.6273 1275.2096 1290.7601 1297.9475 1329.6884 1350.3414 1368.8658 1374.6755 1389.3217 1395.2796 1423.0970 1443.2055 1446.5393 1455.6521 1456.5360 1458.5384 1460.2065 1469.9122 1474.3109 1477.6859 1480.2038 1487.2147 1487.8452 1492.2613 1571.0359 1616.3553 2947.2326 2961.0750 2964.2316 2966.8276 2967.8825 2969.5701 2972.4419 3006.1399 3014.7235 3030.2647 3056.4422 3059.0194 3063.7130 3063.8423 3065.4049 3074.9612 3117.1773 3117.4695 3132.5201 3135.9080</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">3.2136 3.1985 3.0691 2.7001 2.8504 1.3846 1.0992 1.9214 1.7535 1.5433 1.7099 1.9895 2.6258 2.4926 3.2962 2.6424 2.8338 3.2861 2.2164 3.6757 3.1199 2.5998 3.9672 3.5693 4.5073 4.2002 4.3461 4.4358 4.4669 3.0973 3.3696 3.4995 1.7537 2.1991 1.5491 1.6793 3.0375 1.9767 1.4343 2.1160 3.9724 1.5566 1.8338 1.9613 3.6457 1.2417 1.2472 1.5811 1.9143 1.3453 1.3548 1.6314 1.4840 2.3415 1.6908 1.4439 2.9430 2.1638 2.0790 1.7912 1.5899 1.8626 4.4119 1.2187 1.7425 1.6914 1.1720 1.3691 1.1166 1.0901 1.0525 1.0627 1.0674 1.0621 1.0911 1.0550 1.0610 1.3624 1.3770 1.3082 7.3931 7.2807 1.0623 1.0367 1.0609 1.0539 1.0310 1.0313 1.0441 1.0971 1.0949 1.1027 1.0995 1.0994 1.1001 1.1020 1.1036 1.0987 1.1026 1.1027 1.0909 1.0917</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0041 0.0086 0.0118 0.0174 0.0346 0.0198 0.0167 0.0306 0.0397 0.0412 0.0541 0.0699 0.1071 0.1096 0.1522 0.1273 0.2025 0.2705 0.1898 0.3534 0.3414 0.2930 0.5691 0.5231 0.7933 0.9715 1.0583 1.2490 1.3285 0.9734 1.0838 1.2297 0.7628 1.0194 0.7246 0.7931 1.5143 0.9980 0.7387 1.1227 2.1474 0.9193 1.1134 1.2348 2.5188 0.9068 0.9127 1.1996 1.4806 1.0452 1.0611 1.2921 1.1935 1.9505 1.4633 1.2997 2.8083 2.0732 2.0408 1.7779 1.6563 2.0010 4.8708 1.3569 1.9816 1.9401 1.3985 1.6801 1.3766 1.3609 1.3156 1.3320 1.3409 1.3521 1.3973 1.3572 1.3697 1.7754 1.7960 1.7164 10.7510 11.2072 5.4365 5.3558 5.4921 5.4655 5.3505 5.3584 5.4353 5.8415 5.8629 5.9656 6.0517 6.0614 6.0839 6.0946 6.1102 6.1209 6.3123 6.3138 6.3070 6.3253</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.9114 0.2852 5.1956 6.8023 4.5045 0.5048 0.0828 0.5078 2.5214 0.1531 2.6212 4.1702 5.2308 1.3575 0.8955 3.1080 0.5253 0.7908 1.2158 2.5567 7.7660 3.3936 1.0739 3.5790 3.7773 7.5830 3.8895 7.2878 2.0175 5.7728 2.9189 5.7677 4.9202 19.3448 5.4596 1.4045 17.5530 10.8817 1.0942 42.5964 60.6208 2.4079 1.8692 5.7979 64.2020 15.8688 1.1644 3.1371 5.3687 9.3182 1.8404 9.1104 27.1061 22.7854 25.8352 5.0697 86.6140 25.2984 20.8214 3.2948 4.1222 3.3991 5.0109 22.2521 20.4972 6.8023 0.2569 5.0225 7.0248 7.4972 14.2719 7.6745 1.3285 17.4379 17.1078 4.8671 8.6395 11.2228 93.6161 80.2510 0.0572 3.2558 29.0352 26.2004 34.1381 49.7311 103.2584 64.4893 27.8000 25.1489 27.4761 45.6340 22.5466 26.7231 26.7084 79.1549 22.7965 47.0258 26.5076 28.2424 13.2889 0.3770</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">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 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11016">0.00 -0.02 -0.01 -0.02 -0.02 -0.04 0.03 0.02 -0.04 -0.05 0.01 -0.04 -0.01 -0.04 0.09 -0.01 -0.02 0.07 0.00 -0.04 0.11 -0.01 -0.03 0.10 0.18 0.05 -0.04 -0.02 0.06 -0.16 0.00 -0.04 0.10 -0.01 -0.03 0.07 -0.01 -0.03 0.06 -0.01 -0.03 0.04 -0.15 0.05 -0.09 0.10 0.06 -0.13 -0.15 0.00 -0.04 -0.03 0.04 -0.12 0.03 -0.01 0.18 -0.07 -0.12 0.09 -0.05 -0.01 0.12 0.06 -0.07 0.06 0.19 0.11 -0.12 0.21 0.00 0.05 0.26 0.07 -0.04 0.01 0.08 -0.24 0.02 0.06 -0.17 -0.13 0.06 -0.16 0.00 -0.04 0.10 -0.02 -0.02 0.05 -0.17 0.07 -0.17 -0.25 0.06 0.00 -0.13 0.05 -0.16 0.07 0.06 -0.21 0.12 0.08 -0.19 0.19 0.09 -0.05 0.00 0.01 -0.10 0.02 -0.05 0.13 0.00 0.01 0.02 -0.01 -0.02 -0.12 0.01 -0.05 0.08 0.00 0.02 -0.14 0.01 -0.02 0.00 0.01 -0.01 -0.04 -0.01 0.16 0.05 0.01 -0.05 0.09 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.04 -0.06 -0.07 -0.15 0.01 0.13 0.15 -0.04 -0.12 -0.14 0.00 0.02 -0.20 0.00 -0.02 0.19 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