<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116760</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Aug-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="-0.1153"
                        y3="2.5286"
                        z3="-1.3114"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.3387"
                        y3="-0.8148"
                        z3="1.3060"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.5473"
                        y3="-0.3910"
                        z3="-0.0036"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5818"
                        y3="0.2081"
                        z3="-0.8753"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.9191"
                        y3="-0.5227"
                        z3="-0.6446"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7150"
                        y3="-1.8950"
                        z3="-0.3023"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8932"
                        y3="0.3141"
                        z3="-0.1987"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7597"
                        y3="-2.0172"
                        z3="-0.6127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7434"
                        y3="1.7027"
                        z3="-0.6498"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.5788"
                        y3="-2.6306"
                        z3="-0.4642"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6117"
                        y3="-0.0768"
                        z3="0.6417"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.9417"
                        y3="-0.2301"
                        z3="0.7655"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6315"
                        y3="2.1685"
                        z3="0.4365"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4713"
                        y3="1.3383"
                        z3="1.0546"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.2549"
                        y3="0.4708"
                        z3="0.5795"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.3995"
                        y3="-0.1527"
                        z3="0.2785"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2608"
                        y3="-0.2802"
                        z3="1.0523"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.3137"
                        y3="0.0819"
                        z3="-1.9348"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.6028"
                        y3="-0.2662"
                        z3="-1.4653"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.2529"
                        y3="-2.3769"
                        z3="0.5220"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.3072"
                        y3="-2.0468"
                        z3="-1.2131"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.2329"
                        y3="0.2026"
                        z3="-1.2366"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.7878"
                        y3="1.3893"
                        z3="-0.0146"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.6543"
                        y3="-2.6240"
                        z3="-0.7283"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.5422"
                        y3="-3.7163"
                        z3="-0.4722"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.0916"
                        y3="-1.3053"
                        z3="0.6262"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.6118"
                        y3="-0.0812"
                        z3="1.8006"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.5675"
                        y3="3.2117"
                        z3="0.7249"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.0978"
                        y3="1.6873"
                        z3="1.8680"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.2712"
                        y3="1.5489"
                        z3="0.7174"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.3187"
                        y3="0.4118"
                        z3="0.1661"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.4421"
                        y3="-1.2271"
                        z3="0.1388"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C 14 H 16 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/C14H16O2/c1-2-3-5-10-6-4-7-11-12(15)8-9-13(16)14(10)11/h2,4,7-11,14H,1,3,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,10,7,6,8,14,13,3,5,11,9,4,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:32O1O1CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s4;s6s8;s2s5;s7;s9;s11s13;s12;s15;s3;s4;s5;s6;s6;s7;s7;s8;s10;s12;s12;s13;s14;s15;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-18167.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=000116760.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000116760</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 12 13 13 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">9 11 4 6 7 17 5 9 18 8 11 19 10 20 21 12 22 23 10 24 13 25 14 15 26 27 14 28 29 16 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2306 1.2306 1.5471 1.5425 1.5319 1.0997 1.5413 1.5201 1.1002 1.5033 1.5274 1.0985 1.4971 1.0959 1.097 1.5249 1.0978 1.0959 1.339 1.0871 1.4784 1.0863 1.4808 1.5001 1.0945 1.0966 1.3329 1.0842 1.0844 1.3377 1.087 1.0845 1.0843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 4 4 6 6 7 3 3 3 5 5 9 4 4 4 8 8 11 3 3 3 10 10 20 3 3 3 12 12 22 5 5 10 1 1 4 6 6 8 2 2 5 7 7 7 15 15 26 9 9 14 11 11 13 12 12 16 15 15 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">6 7 17 7 17 17 5 9 18 9 18 18 8 11 19 11 19 19 10 20 21 20 21 21 12 22 23 22 23 23 10 24 24 4 13 13 8 25 25 5 14 14 15 26 27 26 27 27 14 28 28 13 29 29 16 30 30 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">110.3527 113.0292 108.1705 109.1843 108.2101 107.7469 111.4238 112.0076 108.6834 110.5936 107.5293 106.3528 112.491 112.3988 108.5095 108.6885 108.2985 106.1867 113.9584 109.6609 110.7569 106.8254 107.985 107.379 111.0586 110.215 110.2236 110.4149 108.062 106.7525 123.456 117.7347 118.8056 121.7262 119.3528 118.8573 123.3047 117.5644 119.1264 123.1877 118.593 118.0864 110.9025 111.3638 109.9717 108.8637 108.4792 107.1418 121.5325 117.5894 120.8732 121.7134 117.5123 120.757 123.9973 117.4387 118.5543 120.3923 121.6316 117.9761</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">6 6 6 7 7 7 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 6 6 6 17 17 17 3 3 3 9 9 9 18 18 18 3 3 5 5 18 18 4 4 11 11 19 19 4 4 8 8 19 19 3 3 20 20 21 21 3 3 3 22 22 22 23 23 23 5 5 24 24 1 1 4 4 2 2 5 5 7 7 26 26 27 27 9 9 28 28 12 12 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">5 9 18 5 9 18 5 9 18 10 20 21 10 20 21 10 20 21 12 22 23 12 22 23 12 22 23 8 11 19 8 11 19 8 11 19 1 13 1 13 1 13 10 24 10 24 10 24 2 14 2 14 2 14 8 25 8 25 8 25 15 26 27 15 26 27 15 26 27 6 25 6 25 14 28 14 28 13 29 13 29 16 30 16 30 16 30 11 29 11 29 31 32 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">57.7271 -177.792 -60.5822 -179.6896 -55.2087 62.001 -60.4733 64.0076 -178.7827 -41.4089 -161.0865 80.5795 -166.2184 74.104 -44.23 76.7673 -42.9103 -161.2443 175.105 -62.2049 55.3754 -61.6628 61.0274 178.6076 55.6444 178.3346 -64.0852 -44.4469 78.6284 -164.246 -169.7188 -46.6435 70.4822 74.5531 -162.3716 -45.246 89.5098 -87.5687 -145.5491 37.3724 -29.0892 153.8323 15.6459 -163.6388 -109.4833 71.2319 135.5673 -43.7174 -149.8561 34.3986 -24.6728 159.582 91.6427 -84.1026 13.0418 -167.7378 134.3082 -46.4715 -110.4621 68.7582 -179.5153 59.0838 -59.5291 57.9102 -63.4908 177.8964 -58.5051 -179.906 61.4811 0.5011 -178.7077 179.7786 0.5698 170.4335 -10.3674 -12.4174 166.7817 175.3564 -6.1414 -8.6986 169.8036 -122.2175 58.9338 0.6415 -178.2073 116.9103 -61.9385 -3.2197 178.3262 177.6074 -0.8467 -179.4342 0.6186 -0.5975 179.4554</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7626 LenP2D= 25735.</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= 192 RedAO= T EigKep= 9.89D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 8 out of a maximum of 192</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="90">0.00200 0.00405 0.00479 0.00696 0.00757 0.00763 0.01204 0.01280 0.01455 0.01663 0.01756 0.01811 0.02195 0.02831 0.02914 0.02916 0.03208 0.03244 0.03276 0.03513 0.04142 0.04234 0.04307 0.04653 0.04867 0.04928 0.05181 0.05508 0.05574 0.05733 0.05951 0.06988 0.08519 0.09084 0.09353 0.09720 0.11159 0.12333 0.12823 0.15162 0.15717 0.15973 0.15996 0.16000 0.16002 0.16032 0.16061 0.16401 0.18941 0.20659 0.21528 0.21934 0.22123 0.22485 0.23278 0.24840 0.25007 0.26190 0.27294 0.28375 0.29037 0.29292 0.29945 0.31005 0.31421 0.32127 0.32746 0.33406 0.33690 0.33776 0.33812 0.33948 0.34029 0.34085 0.34150 0.34315 0.34629 0.34666 0.35150 0.35200 0.35281 0.35474 0.35476 0.35494 0.35773 0.54989 0.56630 0.58919 0.81809 0.90807</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.98821634D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00071413 0.00000049</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000076 0.00000069</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">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 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 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 D92 D93 D94 D95</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.39525 2.38958 2.97590 2.93216 2.92745 2.10070 2.94874 2.88424 2.09277 2.86728 2.91943 2.10668 2.86230 2.09311 2.10124 2.93621 2.09439 2.09215 2.56281 2.07004 2.81622 2.07569 2.81565 2.86232 2.08953 2.10104 2.58604 2.07356 2.07343 2.56375 2.08260 2.07071 2.07393 1.88971 1.96290 1.87969 1.94625 1.88871 1.89411 1.92489 1.95438 1.86649 1.95290 1.89736 1.86387 1.95247 1.97589 1.86743 1.95334 1.88986 1.81548 1.98595 1.90752 1.90661 1.89739 1.91684 1.84414 1.98130 1.91383 1.91794 1.90927 1.88934 1.84724 2.13698 2.04093 2.10521 2.13673 2.09599 2.05012 2.16050 2.04139 2.08117 2.14134 2.09780 2.04267 1.95562 1.93230 1.89177 1.90782 1.90847 1.86549 2.13121 2.02441 2.12731 2.13317 2.02091 2.12901 2.18773 2.01900 2.07644 2.12386 2.12167 2.03765 1.08680 -3.00945 -0.97344 -3.03792 -0.85099 1.18502 -0.95177 1.23516 -3.01202 -0.76017 -2.88457 1.38874 -2.92861 1.23018 -0.77971 1.27258 -0.85182 -2.86170 -3.13475 -0.99354 1.02998 -1.00809 1.13312 -3.12654 1.07069 -3.07128 -1.04776 -0.84426 1.38228 -2.91129 -3.03203 -0.80549 1.18413 1.19691 -2.85973 -0.87011 1.59513 -1.51817 -2.51664 0.65325 -0.44246 2.72743 0.28159 -2.87158 -1.95698 1.17304 2.33522 -0.81794 -2.62822 0.56980 -0.40214 2.79589 1.63427 -1.45089 0.21531 -2.90882 2.34532 -0.77881 -1.92800 1.23106 -3.00381 1.14458 -0.89629 1.13566 -0.99915 -3.04001 -0.86943 -3.00423 1.23809 0.04423 -3.11520 -3.08537 0.03838 2.93101 -0.18627 -0.23819 2.92772 3.05176 -0.10454 -0.14478 2.98210 -2.14560 0.98832 0.00308 3.13701 2.03976 -1.10950 -0.03499 3.12222 3.08087 -0.04510 3.13795 -0.00134 0.00426 -3.13503</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">0.00007 0.00005 0.00004 -0.00001 0.00011 0.00002 -0.00009 0.00013 0.00002 0.00002 0.00002 0.00003 0.00004 -0.00002 0.00005 -0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00005 -0.00004 0.00004 0.00004 -0.00004 0.00003 0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -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 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">0.00009 0.00007 -0.00001 0.00001 -0.00004 0.00002 -0.00009 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00004 0.00002 0.00005 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00005 0.00002 -0.00007 -0.00005 0.00003 0.00004 -0.00002 0.00002 0.00002 -0.00005 0.00003 0.00001 0.00002 -0.00010 -0.00003 -0.00005 0.00003 0.00005 0.00010 -0.00012 0.00001 -0.00006 -0.00002 0.00003 0.00017 -0.00004 0.00000 -0.00009 0.00018 0.00008 -0.00015 -0.00001 -0.00004 0.00000 0.00005 0.00008 -0.00009 -0.00007 -0.00003 0.00006 0.00001 0.00005 -0.00002 -0.00006 -0.00003 0.00009 0.00004 -0.00005 0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00006 -0.00003 -0.00005 0.00011 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00005 0.00003 0.00000 -0.00003 0.00029 0.00018 0.00036 0.00023 0.00013 0.00030 0.00031 0.00020 0.00037 -0.00004 -0.00007 0.00005 0.00005 0.00002 0.00014 -0.00012 -0.00015 -0.00003 -0.00033 -0.00039 -0.00039 -0.00046 -0.00052 -0.00052 -0.00031 -0.00037 -0.00038 -0.00035 -0.00013 -0.00037 -0.00026 -0.00004 -0.00028 -0.00047 -0.00025 -0.00049 0.00058 0.00016 0.00042 -0.00001 0.00054 0.00012 0.00012 0.00006 0.00000 -0.00006 0.00004 -0.00002 0.00008 0.00005 0.00018 0.00016 0.00028 0.00025 -0.00019 -0.00011 -0.00021 -0.00013 -0.00024 -0.00016 0.00008 0.00001 0.00005 0.00016 0.00009 0.00013 0.00015 0.00008 0.00011 0.00017 0.00008 0.00023 0.00015 -0.00035 -0.00026 0.00006 0.00015 -0.00002 0.00001 0.00001 0.00004 0.00001 -0.00013 0.00000 -0.00014 0.00009 -0.00005 -0.00006 -0.00009 -0.00016 -0.00019 -0.00004 -0.00008 0.00011 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="188">-0.00003 -0.00002 0.00012 -0.00006 0.00040 0.00002 -0.00021 0.00039 0.00004 0.00007 0.00007 0.00003 0.00017 -0.00008 0.00009 -0.00001 0.00005 -0.00002 0.00000 0.00004 -0.00005 0.00002 0.00002 0.00003 0.00006 0.00011 -0.00005 0.00009 0.00009 -0.00001 0.00005 0.00003 0.00004 -0.00019 0.00027 -0.00004 0.00003 -0.00009 0.00000 0.00016 0.00023 -0.00013 -0.00007 -0.00010 -0.00012 0.00005 0.00019 -0.00004 -0.00027 0.00020 -0.00012 -0.00022 0.00014 -0.00021 0.00022 0.00010 -0.00001 0.00018 -0.00011 0.00005 0.00004 -0.00012 -0.00005 0.00012 -0.00025 0.00013 0.00005 0.00003 -0.00008 -0.00008 0.00014 -0.00006 0.00000 0.00003 -0.00004 -0.00003 0.00006 0.00003 -0.00002 -0.00007 0.00003 -0.00002 -0.00001 0.00002 0.00011 -0.00013 0.00003 -0.00009 0.00007 0.00002 -0.00003 -0.00004 0.00007 0.00026 0.00047 0.00037 0.00035 0.00055 0.00046 0.00048 0.00069 0.00060 -0.00108 -0.00132 -0.00127 -0.00132 -0.00155 -0.00150 -0.00128 -0.00151 -0.00146 0.00027 0.00036 0.00027 0.00024 0.00034 0.00024 0.00016 0.00025 0.00016 0.00072 0.00054 0.00047 0.00034 0.00017 0.00009 0.00059 0.00042 0.00034 -0.00003 -0.00007 0.00032 0.00027 0.00008 0.00003 -0.00076 -0.00133 -0.00084 -0.00140 -0.00066 -0.00122 -0.00072 -0.00052 -0.00073 -0.00052 -0.00069 -0.00049 0.00126 0.00132 0.00145 0.00151 0.00162 0.00167 -0.00046 -0.00046 -0.00054 -0.00046 -0.00047 -0.00055 -0.00036 -0.00037 -0.00045 -0.00025 -0.00030 0.00033 0.00028 -0.00047 -0.00003 -0.00042 0.00002 0.00070 0.00068 0.00050 0.00048 -0.00019 -0.00046 -0.00014 -0.00041 -0.00016 -0.00043 0.00005 0.00007 -0.00042 -0.00040 -0.00005 -0.00029 0.00023 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">0.00006 0.00005 0.00011 -0.00005 0.00036 0.00004 -0.00030 0.00037 0.00006 0.00007 0.00006 0.00008 0.00013 -0.00005 0.00013 -0.00002 0.00009 -0.00001 -0.00001 0.00005 -0.00010 0.00004 -0.00004 -0.00003 0.00009 0.00014 -0.00006 0.00011 0.00011 -0.00006 0.00008 0.00004 0.00006 -0.00029 0.00024 -0.00009 0.00006 -0.00004 0.00010 0.00005 0.00025 -0.00019 -0.00009 -0.00008 0.00005 0.00001 0.00019 -0.00014 -0.00009 0.00028 -0.00027 -0.00023 0.00010 -0.00022 0.00027 0.00018 -0.00009 0.00011 -0.00014 0.00011 0.00005 -0.00007 -0.00006 0.00006 -0.00028 0.00022 0.00010 -0.00002 -0.00007 -0.00008 0.00010 -0.00003 -0.00001 0.00004 -0.00004 -0.00009 0.00003 -0.00002 0.00009 -0.00005 0.00003 -0.00001 -0.00002 0.00002 0.00009 -0.00014 0.00005 -0.00010 0.00003 0.00007 0.00000 -0.00004 0.00005 0.00055 0.00065 0.00073 0.00058 0.00068 0.00076 0.00079 0.00089 0.00097 -0.00112 -0.00139 -0.00121 -0.00126 -0.00153 -0.00135 -0.00140 -0.00167 -0.00149 -0.00005 -0.00002 -0.00012 -0.00021 -0.00018 -0.00028 -0.00015 -0.00012 -0.00022 0.00037 0.00042 0.00010 0.00008 0.00012 -0.00019 0.00012 0.00017 -0.00015 0.00055 0.00009 0.00073 0.00027 0.00062 0.00015 -0.00064 -0.00127 -0.00083 -0.00146 -0.00062 -0.00125 -0.00064 -0.00047 -0.00054 -0.00037 -0.00041 -0.00023 0.00107 0.00120 0.00125 0.00138 0.00138 0.00152 -0.00037 -0.00045 -0.00050 -0.00030 -0.00037 -0.00042 -0.00021 -0.00029 -0.00034 -0.00009 -0.00022 0.00056 0.00043 -0.00082 -0.00029 -0.00036 0.00017 0.00069 0.00069 0.00051 0.00052 -0.00018 -0.00059 -0.00014 -0.00055 -0.00007 -0.00048 -0.00002 -0.00002 -0.00058 -0.00059 -0.00009 -0.00037 0.00033 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">2.39531 2.38963 2.97601 2.93211 2.92781 2.10074 2.94844 2.88461 2.09283 2.86736 2.91948 2.10677 2.86243 2.09306 2.10137 2.93620 2.09448 2.09213 2.56280 2.07009 2.81612 2.07573 2.81560 2.86229 2.08963 2.10119 2.58598 2.07367 2.07355 2.56369 2.08268 2.07075 2.07399 1.88942 1.96314 1.87960 1.94631 1.88868 1.89422 1.92494 1.95463 1.86630 1.95281 1.89729 1.86392 1.95248 1.97608 1.86729 1.95325 1.89015 1.81520 1.98572 1.90762 1.90639 1.89766 1.91702 1.84404 1.98141 1.91369 1.91805 1.90932 1.88927 1.84718 2.13704 2.04065 2.10543 2.13682 2.09598 2.05005 2.16042 2.04149 2.08114 2.14133 2.09784 2.04263 1.95554 1.93233 1.89175 1.90791 1.90842 1.86553 2.13119 2.02439 2.12733 2.13326 2.02077 2.12906 2.18762 2.01903 2.07651 2.12386 2.12163 2.03769 1.08735 -3.00880 -0.97272 -3.03734 -0.85031 1.18577 -0.95098 1.23605 -3.01105 -0.76129 -2.88595 1.38752 -2.92987 1.22865 -0.78106 1.27118 -0.85349 -2.86320 -3.13480 -0.99356 1.02987 -1.00830 1.13294 -3.12682 1.07054 -3.07140 -1.04798 -0.84389 1.38270 -2.91118 -3.03195 -0.80537 1.18394 1.19703 -2.85957 -0.87026 1.59568 -1.51809 -2.51590 0.65352 -0.44184 2.72758 0.28095 -2.87284 -1.95782 1.17158 2.33460 -0.81918 -2.62887 0.56934 -0.40268 2.79552 1.63386 -1.45113 0.21638 -2.90761 2.34656 -0.77743 -1.92661 1.23258 -3.00418 1.14413 -0.89678 1.13536 -0.99952 -3.04043 -0.86964 -3.00452 1.23776 0.04415 -3.11542 -3.08481 0.03881 2.93019 -0.18656 -0.23855 2.92789 3.05245 -0.10385 -0.14426 2.98262 -2.14578 0.98773 0.00294 3.13646 2.03969 -1.10998 -0.03501 3.12220 3.08029 -0.04569 3.13786 -0.00171 0.00459 -3.13498</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">0.000127 0.000022 0.004303 0.000714</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">-3.284808e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 12 13 13 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">9 11 4 6 7 17 5 9 18 8 11 19 10 20 21 12 22 23 10 24 13 25 14 15 26 27 14 28 29 16 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2675 1.2645 1.5748 1.5516 1.5491 1.1116 1.5604 1.5263 1.1074 1.5173 1.5449 1.1148 1.5147 1.1076 1.1119 1.5538 1.1083 1.1071 1.3562 1.0954 1.4903 1.0984 1.49 1.5147 1.1057 1.1118 1.3685 1.0973 1.0972 1.3567 1.1021 1.0958 1.0975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 4 4 6 6 7 3 3 3 5 5 9 4 4 4 8 8 11 3 3 3 10 10 20 3 3 3 12 12 22 5 5 10 1 1 4 6 6 8 2 2 5 7 7 7 15 15 26 9 9 14 11 11 13 12 12 16 15 15 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">6 7 17 7 17 17 5 9 18 9 18 18 8 11 19 11 19 19 10 20 21 20 21 21 12 22 23 22 23 23 10 24 24 4 13 13 8 25 25 5 14 14 15 26 27 26 27 27 14 28 28 13 29 29 16 30 30 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">108.2722 112.466 107.6983 111.512 108.2152 108.5247 110.2883 111.9777 106.9419 111.8932 108.7109 106.792 111.8681 113.2103 106.9958 111.9181 108.2813 104.0192 113.7868 109.2927 109.2405 108.7124 109.8269 105.6613 113.5201 109.6543 109.8898 109.3932 108.2509 105.8389 122.44 116.9369 120.6198 122.4254 120.0916 117.4631 123.7875 116.963 119.2421 122.6898 120.195 117.0361 112.0489 110.7128 108.3902 109.3101 109.3472 106.8849 122.1091 115.9901 121.8857 122.2217 115.7896 121.9832 125.3474 115.6801 118.971 121.6883 121.563 116.7486</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">6 6 6 7 7 7 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 6 6 6 17 17 17 3 3 3 9 9 9 18 18 18 3 3 5 5 18 18 4 4 11 11 19 19 4 4 8 8 19 19 3 3 20 20 21 21 3 3 3 22 22 22 23 23 23 5 5 24 24 1 1 4 4 2 2 5 5 7 7 26 26 27 27 9 9 28 28 12 12 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">5 9 18 5 9 18 5 9 18 10 20 21 10 20 21 10 20 21 12 22 23 12 22 23 12 22 23 8 11 19 8 11 19 8 11 19 1 13 1 13 1 13 10 24 10 24 10 24 2 14 2 14 2 14 8 25 8 25 8 25 15 26 27 15 26 27 15 26 27 6 25 6 25 14 28 14 28 13 29 13 29 16 30 16 30 16 30 11 29 11 29 31 32 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">62.2692 -172.4288 -55.7742 -174.0602 -48.7581 67.8964 -54.5325 70.7695 -172.5759 -43.5543 -165.2734 79.5688 -167.797 70.4838 -44.6739 72.9134 -48.8058 -163.9635 -179.608 -56.9256 59.0137 -57.7595 64.9228 -179.1378 61.3462 -175.9714 -60.032 -48.3725 79.1988 -166.8044 -173.7226 -46.1512 67.8455 68.578 -163.8507 -49.8539 91.3941 -86.985 -144.1926 37.4283 -25.3508 156.2701 16.1338 -164.5292 -112.1269 67.2101 133.7985 -46.8644 -150.5861 32.6473 -23.0408 160.1926 93.6366 -83.13 12.3363 -166.663 134.3768 -44.6225 -110.466 70.5347 -172.1055 65.5794 -51.3534 65.0682 -57.2468 -174.1796 -49.8146 -172.1297 70.9375 2.5344 -178.4878 -176.7788 2.199 167.9343 -10.6728 -13.647 167.7459 174.8532 -5.99 -8.2951 170.8617 -122.9339 56.6268 0.1766 179.7372 116.8699 -63.5695 -2.0047 178.8903 176.5207 -2.5843 179.7914 -0.0768 0.244</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.1153"
                                 y3="2.5286"
                                 z3="-1.3114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.3387"
                                 y3="-0.8148"
                                 z3="1.3060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.5473"
                                 y3="-0.3910"
                                 z3="-0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5818"
                                 y3="0.2081"
                                 z3="-0.8753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.9191"
                                 y3="-0.5227"
                                 z3="-0.6446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.7150"
                                 y3="-1.8950"
                                 z3="-0.3023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.8932"
                                 y3="0.3141"
                                 z3="-0.1987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7597"
                                 y3="-2.0172"
                                 z3="-0.6127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.7434"
                                 y3="1.7027"
                                 z3="-0.6498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.5788"
                                 y3="-2.6306"
                                 z3="-0.4642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.6117"
                                 y3="-0.0768"
                                 z3="0.6417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.9417"
                                 y3="-0.2301"
                                 z3="0.7655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.6315"
                                 y3="2.1685"
                                 z3="0.4365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4713"
                                 y3="1.3383"
                                 z3="1.0546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.2549"
                                 y3="0.4708"
                                 z3="0.5795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.3995"
                                 y3="-0.1527"
                                 z3="0.2785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.2608"
                                 y3="-0.2802"
                                 z3="1.0523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.3137"
                                 y3="0.0819"
                                 z3="-1.9348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.6028"
                                 y3="-0.2662"
                                 z3="-1.4653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.2529"
                                 y3="-2.3769"
                                 z3="0.5220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.3072"
                                 y3="-2.0468"
                                 z3="-1.2131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.2329"
                                 y3="0.2026"
                                 z3="-1.2366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.7878"
                                 y3="1.3893"
                                 z3="-0.0146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.6543"
                                 y3="-2.6240"
                                 z3="-0.7283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.5422"
                                 y3="-3.7163"
                                 z3="-0.4722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.0916"
                                 y3="-1.3053"
                                 z3="0.6262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.6118"
                                 y3="-0.0812"
                                 z3="1.8006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.5675"
                                 y3="3.2117"
                                 z3="0.7249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.0978"
                                 y3="1.6873"
                                 z3="1.8680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.2712"
                                 y3="1.5489"
                                 z3="0.7174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.3187"
                                 y3="0.4118"
                                 z3="0.1661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.4421"
                                 y3="-1.2271"
                                 z3="0.1388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16O2/c1-2-3-5-10-6-4-7-11-12(15)8-9-13(16)14(10)11/h2,4,7-11,14H,1,3,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,10,7,6,8,14,13,3,5,11,9,4,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:32O1O1CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s4;s6s8;s2s5;s7;s9;s11s13;s12;s15;s3;s4;s5;s6;s6;s7;s7;s8;s10;s12;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.330986 0.000000 3.267024 4.122579 0.000000 2.406767 3.661269 1.547142 0.000000 3.606764 2.430108 2.551736 1.541318 0.000000 4.612583 4.492877 1.542518 2.536346 2.989793 0.000000 3.190013 5.559795 1.531887 2.568005 3.928447 2.505795 0.000000 4.884315 2.760510 2.887521 2.531475 1.503315 2.497083 4.353164 0.000000 1.230583 4.110784 2.543042 1.520130 2.516884 3.897580 3.013861 3.856410 0.000000 5.248802 3.748038 2.548737 2.868315 2.504434 1.497076 3.853898 1.338968 4.340395 0.000000 4.103014 1.230637 3.239508 2.550088 1.527445 3.906907 4.599261 2.462636 2.885331 3.446388 0.000000 4.611853 6.330674 2.520031 3.911431 5.069652 2.978302 1.524857 5.215009 4.395310 4.434916 5.556895 0.000000 2.341728 3.545510 3.389970 2.581832 2.914455 4.750149 4.033087 4.317099 1.478424 4.995077 2.458510 5.174522 0.000000 3.544786 2.334829 3.636236 2.927811 2.579831 4.737923 4.654955 3.813875 2.454263 4.651933 1.480779 5.643051 1.332870 0.000000 5.187359 7.735847 3.850844 5.057581 6.372106 4.348042 2.491541 6.617167 5.292614 5.837178 6.888681 1.500117 6.127996 6.798532 0.000000 6.334838 8.823280 4.866232 6.102244 7.385859 5.031648 3.569280 7.451493 6.483785 6.513959 8.019788 2.506779 7.405936 8.048286 1.337708 0.000000 3.690242 3.647816 1.099674 2.159642 2.773128 2.156112 2.140776 3.141944 2.799545 2.920459 2.908818 2.696663 3.155335 3.175519 4.091500 5.198198 0.000000 2.532653 4.522995 2.166677 1.100156 2.146501 2.762501 2.817511 2.871426 2.112548 3.096869 3.456059 4.241060 3.422508 3.894906 5.229250 6.131426 3.063321 0.000000 3.744629 2.919352 3.474949 2.158125 1.098538 3.874707 4.706914 2.122203 2.828246 3.269429 2.115514 5.976559 3.238523 2.990252 7.193916 8.190881 3.812966 2.362537 0.000000 5.412694 4.913003 2.172079 3.464217 3.854945 1.095917 2.858474 3.239242 4.690572 2.095729 4.498880 2.742278 5.384026 5.287347 4.138201 4.711757 2.379418 3.812584 4.823986 0.000000 4.792437 5.426608 2.186781 2.960913 3.613182 1.096951 2.635574 3.125257 4.310570 2.111556 4.762243 3.144336 5.396841 5.556836 4.270909 4.749674 3.057428 2.771197 4.303747 1.767056 0.000000 3.306042 6.208272 2.171151 2.837799 4.256246 2.752610 1.097754 4.610598 3.384228 4.065622 5.203482 2.167494 4.647323 5.354336 2.731050 3.528331 3.059630 2.643336 4.863751 3.272139 2.432545 0.000000 2.569335 5.734374 2.169892 2.784069 4.218264 3.467030 1.095927 4.954465 2.628435 4.686420 4.683565 2.136000 3.535853 4.391551 2.698737 3.938026 2.501447 3.132533 4.911474 3.841656 3.670717 1.760584 0.000000 5.773717 2.807131 3.970103 3.512500 2.227776 3.473485 5.439914 1.087142 4.730543 2.092246 2.892567 6.267169 5.036957 4.348798 7.682784 8.484378 4.142673 3.775705 2.470838 4.109808 4.032576 5.668577 6.028947 0.000000 6.315479 4.404669 3.530470 3.945247 3.482048 2.219584 4.717001 2.094991 5.425641 1.086346 4.332385 5.081639 6.053361 5.621523 6.453685 6.968974 3.843916 4.076486 4.139506 2.450471 2.599316 4.862434 5.630759 2.391584 0.000000 5.360717 6.484711 2.775978 4.247205 5.228242 2.618795 2.176943 5.057350 5.038201 4.051818 5.834131 1.094500 5.866084 6.173978 2.123671 2.603034 3.040694 4.480972 6.154697 2.130728 2.667758 2.545811 3.061272 6.048885 4.497100 0.000000 4.892103 6.015916 2.759216 4.176508 5.167493 3.363021 2.160983 5.355570 4.521518 4.669977 5.350516 1.096557 4.992746 5.330047 2.120275 3.176975 2.475228 4.747459 6.155679 2.958321 3.827264 3.073872 2.477155 6.371262 5.322339 1.762908 0.000000 2.592687 4.437063 4.240582 3.543142 3.993106 5.687120 4.607121 5.400695 2.201368 6.043505 3.451305 5.672788 1.084222 2.105988 6.436926 7.749681 3.955153 4.294376 4.238468 6.263248 6.298537 5.229264 3.889221 6.111327 7.105031 6.490011 5.428339 0.000000 4.439783 2.575729 4.594450 4.005494 3.547759 5.663967 5.573779 4.654858 3.447137 5.516229 2.202760 6.431756 2.104942 1.084400 7.563220 8.838338 3.977011 4.978937 3.895135 6.103935 6.545281 6.345017 5.244242 5.052205 6.419231 6.986157 5.977597 2.443827 0.000000 4.931250 7.990251 4.260339 5.280724 6.668312 5.054384 2.831758 7.131479 5.199914 6.510522 7.072690 2.221424 5.941774 6.754211 1.087006 2.088333 4.420529 5.496141 7.437113 4.955827 5.043926 3.128147 2.593949 8.213750 7.232309 3.089698 2.565961 6.070863 7.459571 0.000000 6.932547 9.801494 5.829438 6.981612 8.330178 6.078008 4.441585 8.471547 7.225329 7.564984 8.956393 3.489333 8.146459 8.883239 2.105624 1.084538 6.161361 6.965009 9.094741 5.793604 5.749960 4.324939 4.638665 9.514765 8.032471 3.684332 4.081145 8.387124 9.653695 2.406072 0.000000 6.862438 8.867626 4.967737 6.274996 7.436206 4.794386 3.883799 7.283882 6.889559 6.211655 8.151061 2.763831 7.852041 8.369102 2.118142 1.084281 5.345743 6.256399 8.259351 4.360995 4.426843 3.772894 4.496998 8.261651 6.510091 2.401775 3.476387 8.317509 9.187696 3.067892 1.858808 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8457045 0.3454768 0.2820838</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-9.93917 -9.92914 -9.92457 -9.91902 -9.90332 -9.90274 -9.90134 -9.90009 -9.89545 -9.89333 -9.88574 -0.98598 -0.98404 -0.80242 -0.76580 -0.74023 -0.70646 -0.70210 -0.65490 -0.62933 -0.59292 -0.58462 -0.55042 -0.53141 -0.50155 -0.48004 -0.46726 -0.45324 -0.44575 -0.43917 -0.42058 -0.41166 -0.40572 -0.39451 -0.38331 -0.37797 -0.37365 -0.37178 -0.36424 -0.35278 -0.34661 -0.33815 -0.33402 -0.31702 -0.30180 -0.29793 -0.28672 -0.28031 -0.27742 -0.22908 -0.22596 -0.21385 -0.21042</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.13281 -0.05993 -0.01895 -0.01793 0.01686 0.08465 0.09152 0.09928 0.10230 0.10350 0.11187 0.12000 0.12572 0.13091 0.13638 0.14179 0.14443 0.14813 0.14919 0.16298 0.17008 0.17641 0.18616 0.18992 0.19425 0.20424 0.21116 0.21538 0.22260 0.23324 0.24244 0.24841 0.26498 0.26547 0.27228 0.28028 0.29463 0.29737 0.30578 0.30766 0.31594 0.31920 0.32918 0.33984 0.34413 0.34529 0.35523 0.36056 0.37331 0.37868 0.38241 0.39521 0.40353 0.40486 0.41981 0.43278 0.43613 0.44336 0.44905 0.46182 0.46582 0.47264 0.48516 0.50062 0.50861 0.52296 0.53141 0.53912 0.54507 0.56272 0.56730 0.58482 0.60463 0.62377 0.64244 0.67164 0.68606 0.70407 0.71286 0.72885 0.76581 0.76940 0.77992 0.79774 0.82573 0.83944 0.85201 0.86864 0.90096 0.90820 0.92940 0.93329 0.94569 0.97797 0.98311 0.98421 1.02693 1.04220 1.05739 1.06913 1.09338 1.11694 1.14908 1.17109 1.18073 1.18955 1.21067 1.21884 1.26445 1.31812 1.33925 1.34327 1.39556 1.41139 1.46183 1.54727 1.67669 1.73060 22.32444 22.43786 22.46174 22.51512 22.53604 22.56835 22.63200 22.63821 22.67254 22.68164 22.69708 22.70382 22.71031 22.73766 41.53647 41.56325</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="192">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</array>
                     <array dataType="xsd:string"
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                             rows="192">1.13249 0.85915 0.97587 0.85558 1.04359 1.23637 1.10555 0.31836 0.31345 0.32874 1.13250 0.85915 0.97889 0.84597 1.00005 1.24432 1.13843 0.28690 0.35056 0.33096 1.17430 0.81402 0.72130 0.59132 0.86664 0.86266 0.89898 0.01424 0.02352 0.09221 1.17425 0.81394 0.71889 0.63974 0.86657 0.86271 0.92784 0.04206 0.02145 0.23524 1.17422 0.81398 0.72249 0.63646 0.88537 0.89606 0.89318 0.11097 0.08212 0.09877 1.17421 0.81415 0.72629 0.64104 0.90159 0.87411 0.92562 0.14793 0.07753 0.22128 1.17425 0.81413 0.72428 0.63711 0.85995 0.91718 0.90641 0.04672 0.19496 0.19336 1.17438 0.81409 0.75043 0.48936 0.95171 0.88408 0.77670 0.08370 0.00742 0.23845 1.17456 0.81374 0.79241 0.36218 0.77192 0.92102 0.80056 0.12256 0.06233 0.07393 1.17441 0.81409 0.75234 0.50730 0.91161 0.93699 0.75500 0.02555 0.11526 0.24961 1.17458 0.81376 0.79394 0.36578 0.75624 0.88812 0.84173 0.13508 0.03904 0.05497 1.17421 0.81416 0.72657 0.64021 0.88347 0.91525 0.90231 0.09643 0.16482 0.16515 1.17443 0.81389 0.76405 0.54789 0.83218 0.95707 0.82441 0.11390 0.13317 0.09589 1.17444 0.81389 0.76538 0.54877 0.84641 0.90435 0.86044 0.15357 0.03907 0.17631 1.17447 0.81407 0.76200 0.43484 0.91271 0.92721 0.74463 -0.01382 0.07727 0.21878 1.17443 0.81424 0.75564 0.57232 0.93278 0.93131 0.76565 0.15645 0.22526 0.28183 0.52072 0.22876 0.51405 0.19463 0.51223 0.21521 0.51703 0.25555 0.51475 0.24923 0.51627 0.24915 0.51980 0.24464 0.51829 0.24829 0.52032 0.26501 0.52146 0.24825 0.51620 0.27501 0.51444 0.22026 0.51422 0.21900 0.52169 0.25033 0.51820 0.26147 0.51880 0.25720</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4796 -0.3947 0.1989</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6522</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.2473 -95.1964 -98.8571</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.7009 5.4021 10.2916</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1470 2.9039 -0.7569 -8.7009 5.4021 10.2916</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.5317 -13.8793 -1.8877 -10.3456 27.7018 -28.0276 -16.3033 4.0924 19.3435 -11.3628</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3752.7105 -1270.9775 -451.7814 -29.5062 20.8011 -15.5034 52.7334 -14.8043 -1.2466 -781.0637 -751.4087 -320.2484 54.4529 -3.9822 -23.8487</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="-0.033445"
                                 y3="2.454619"
                                 z3="-1.494849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.416251"
                                 y3="-0.708949"
                                 z3="1.412874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.524798"
                                 y3="-0.476595"
                                 z3="0.009532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.606759"
                                 y3="0.149097"
                                 z3="-0.889365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.977498"
                                 y3="-0.531908"
                                 z3="-0.585751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.653269"
                                 y3="-1.981184"
                                 z3="-0.347208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.878343"
                                 y3="0.261144"
                                 z3="-0.14374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.868337"
                                 y3="-2.045274"
                                 z3="-0.582824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.680021"
                                 y3="1.666439"
                                 z3="-0.741659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.677311"
                                 y3="-2.688572"
                                 z3="-0.500053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.650385"
                                 y3="0.000219"
                                 z3="0.69907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.015592"
                                 y3="-0.342662"
                                 z3="0.725919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.523288"
                                 y3="2.209769"
                                 z3="0.360442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.420952"
                                 y3="1.43229"
                                 z3="1.040481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.265923"
                                 y3="0.511878"
                                 z3="0.700076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.497546"
                                 y3="0.089494"
                                 z3="0.318923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.197363"
                                 y3="-0.397382"
                                 z3="1.0689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.333219"
                                 y3="-0.0570"
                                 z3="-1.942523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.677264"
                                 y3="-0.233353"
                                 z3="-1.400609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.240547"
                                 y3="-2.49484"
                                 z3="0.438983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.246118"
                                 y3="-2.086807"
                                 z3="-1.281959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.18702"
                                 y3="0.256423"
                                 z3="-1.208178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.759767"
                                 y3="1.326856"
                                 z3="0.131769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.804942"
                                 y3="-2.610469"
                                 z3="-0.640018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.657416"
                                 y3="-3.786457"
                                 z3="-0.52751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.264856"
                                 y3="-1.365691"
                                 z3="0.388389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.649375"
                                 y3="-0.428064"
                                 z3="1.772219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.398919"
                                 y3="3.277788"
                                 z3="0.579282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.027952"
                                 y3="1.830006"
                                 z3="1.863433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.134727"
                                 y3="1.559861"
                                 z3="1.014815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.362664"
                                 y3="0.762012"
                                 z3="0.320304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.675049"
                                 y3="-0.942988"
                                 z3="-0.008065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16O2/c1-2-3-5-10-6-4-7-11-12(15)8-9-13(16)14(10)11/h2,4,7-11,14H,1,3,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,10,7,6,8,14,13,3,5,11,9,4,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:32O1O1CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s4;s6s8;s2s5;s7;s9;s11s13;s12;s15;s3;s4;s5;s6;s6;s7;s7;s8;s10;s12;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.468673 0.000000 3.341679 4.189895 0.000000 2.451680 3.732264 1.574778 0.000000 3.677655 2.468978 2.572723 1.560408 0.000000 4.633034 4.612750 1.551630 2.533712 3.013011 0.000000 3.208078 5.603290 1.549141 2.596968 3.961289 2.563248 0.000000 4.944458 2.857379 2.922111 2.549669 1.517301 2.533401 4.421535 0.000000 1.267510 4.215618 2.570695 1.526274 2.557437 3.903640 2.979529 3.900531 0.000000 5.277936 3.883296 2.568577 2.865119 2.519728 1.514663 3.919076 1.356180 4.361709 0.000000 4.205441 1.264510 3.283991 2.592624 1.544895 3.991839 4.613869 2.537498 2.955389 3.544081 0.000000 4.696086 6.478787 2.595227 3.996548 5.165969 3.068701 1.553777 5.335209 4.455091 4.543549 5.676406 0.000000 2.392005 3.634534 3.396225 2.578452 2.935708 4.775171 3.952523 4.371980 1.490279 5.044787 2.503423 5.220145 0.000000 3.629496 2.390440 3.658434 2.943160 2.588311 4.798783 4.610629 3.877365 2.502337 4.732340 1.489977 5.727601 1.368476 0.000000 5.203509 7.811166 3.930642 5.138187 6.459346 4.512586 2.544687 6.768605 5.279581 6.009889 6.935208 1.514673 6.042612 6.758501 0.000000 6.282949 9.016097 5.014419 6.223025 7.555187 5.310222 3.652690 7.721827 6.463275 6.820354 8.157282 2.551960 7.334125 8.063892 1.356679 0.000000 3.841873 3.643295 1.111643 2.186333 2.736053 2.172934 2.174821 3.116225 2.882236 2.911396 2.899056 2.839551 3.203090 3.194382 4.185209 5.375077 0.000000 2.568756 4.603131 2.173194 1.107448 2.184038 2.687131 2.868422 2.856327 2.128988 3.020645 3.514334 4.291471 3.443567 3.933819 5.334703 6.255670 3.076694 0.000000 3.771452 2.947537 3.507258 2.166709 1.114810 3.906022 4.751610 2.146204 2.834150 3.292250 2.112801 6.078049 3.225183 2.966308 7.292194 8.359936 3.793264 2.412327 0.000000 5.464422 5.081697 2.184042 3.488187 3.906276 1.107626 2.888217 3.303235 4.732731 2.144179 4.629505 2.804458 5.456950 5.402844 4.273339 4.981489 2.425770 3.753848 4.883407 0.000000 4.723045 5.558624 2.186557 2.930281 3.646109 1.111928 2.684795 3.192231 4.253092 2.161730 4.843850 3.194472 5.369139 5.587949 4.449814 5.037236 3.079055 2.655328 4.340771 1.768661 0.000000 3.137629 6.260871 2.187033 2.813958 4.283934 2.846145 1.108301 4.704763 3.228887 4.168793 5.206123 2.187731 4.476887 5.260469 2.833466 3.649587 3.093749 2.643690 4.892664 3.343411 2.526156 0.000000 2.670833 5.707618 2.189184 2.833774 4.235208 3.520921 1.107117 5.004503 2.613572 4.739432 4.640176 2.171958 3.407386 4.279636 2.695919 3.941710 2.508449 3.255508 4.946683 3.869022 3.730356 1.767436 0.000000 5.836698 2.864235 4.007805 3.536860 2.237861 3.527174 5.515941 1.095420 4.776773 2.133659 2.938151 6.394321 5.087067 4.394932 7.844873 8.782976 4.102681 3.784989 2.499095 4.188507 4.134900 5.784596 6.077397 0.000000 6.346347 4.565887 3.555451 3.952479 3.512563 2.238173 4.791704 2.121581 5.457147 1.098408 4.451442 5.188622 6.123147 5.727476 6.649957 7.322773 3.842526 4.002027 4.179310 2.490913 2.661098 4.989890 5.694155 2.451015 0.000000 5.387035 6.791029 2.905502 4.349326 5.396890 2.782144 2.202764 5.268279 5.102243 4.252062 6.078841 1.105733 5.975870 6.370427 2.150476 2.665950 3.287892 4.482406 6.308050 2.318484 2.717605 2.518334 3.095312 6.280887 4.699277 0.000000 5.116750 6.082750 2.761023 4.244945 5.194108 3.299787 2.177245 5.345215 4.668127 4.619520 5.424254 1.111824 5.134433 5.450191 2.155507 3.239137 2.551072 4.778375 6.203050 2.834410 3.748141 3.092743 2.561684 6.350697 5.244276 1.781276 0.000000 2.616131 4.545171 4.256841 3.545864 4.025647 5.720720 4.512577 5.468623 2.204119 6.105992 3.510410 5.711135 1.097280 2.159425 6.305179 7.602251 4.036671 4.314629 4.228740 6.348992 6.264129 5.018229 3.739479 6.175367 7.188767 6.584006 5.616505 0.000000 4.542606 2.607695 4.623785 4.033055 3.560982 5.741384 5.528273 4.727228 3.510845 5.615081 2.201459 6.522181 2.160374 1.097213 7.502765 8.837364 3.999399 5.030674 3.877422 6.241269 6.595649 6.253550 5.116060 5.102432 6.548337 7.210247 6.110585 2.529598 0.000000 4.946986 7.894506 4.264896 5.300740 6.655569 5.149238 2.849593 7.182355 5.126242 6.595432 6.969212 2.226099 5.732689 6.556970 1.102062 2.122150 4.397336 5.596662 7.446684 5.014824 5.188200 3.230203 2.544503 8.263723 7.343468 3.115756 2.594567 5.810525 7.217832 0.000000 6.860752 9.949102 5.975902 7.100128 8.488431 6.369293 4.536005 8.743333 7.179497 7.882942 9.053112 3.547918 8.017846 8.838543 2.145487 1.095770 6.317874 7.115196 9.255949 6.071018 6.071413 4.475252 4.641256 9.815337 8.407668 3.758746 4.160872 8.163233 9.576300 2.466296 0.000000 6.807435 9.204650 5.171356 6.436649 7.685323 5.139177 3.985388 7.645133 6.908994 6.606179 8.408480 2.823444 7.867130 8.502155 2.145632 1.097474 5.609153 6.373883 8.497287 4.719418 4.748322 3.878815 4.527823 8.665455 6.960981 2.478888 3.548135 8.258387 9.323853 3.111773 1.867530 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8150686 0.3344899 0.2758649</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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7604 LenP2D= 25572.</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= 192 RedAO= T EigKep= 1.08D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32.</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">-692.205514352473</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.316424983088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110910630615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.409252152436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092827169348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.824886195568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.584365956868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.494180778087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.669294582519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.542462379869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048281601782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.542661163405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198783536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.542745193649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084030244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.542755140819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009947170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.542791185976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036045156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.542790923743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000262233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.542791433611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000509868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.542791474289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.542791496923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.542791498594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.542791498617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.542791498636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-692.542791499</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.900320801728e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.760637222623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.304171931094e+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=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   939524096 MDV=   767739931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739931 LenY=   767702626</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=  18528 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">1.88701834e-01 -1.55270105e-01 7.82494206e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027323757 0.035451460 -0.030526053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027814571 -0.033271993 0.025018447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003843389 -0.003571404 -0.002734254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007929014 0.001164489 -0.005175943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003201075 -0.006854273 0.007501692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007736675 -0.002516535 0.003840490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006730956 0.002961901 0.002734224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010748242 -0.002985721 -0.007377234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013487004 -0.022126017 0.018982326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005721272 -0.001862418 -0.001268409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010745861 0.027848539 -0.013875556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010193756 0.002850463 -0.001077457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015831403 0.012282801 -0.008599731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013966462 -0.013521578 0.008992125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007151090 -0.000241664 0.005510434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012946197 -0.001623059 -0.003124037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003340797 -0.000021096 0.007042861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004377493 -0.000602853 -0.003821328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005461166 0.004186963 -0.005419487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006783025 -0.001420172 0.003746462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007918068 0.000865291 -0.005511811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001970720 -0.000698882 -0.005451005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000243901 0.007195924 -0.000945511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006680617 -0.000885676 0.000789174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001010866 -0.008012707 0.000164750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001291126 -0.005931024 -0.000842998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005688073 0.000626107 0.007925332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002709416 0.009256457 -0.001347332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006374765 -0.001443646 0.007154683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002366866 0.009617582 0.000742809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008177730 0.001592508 -0.001697404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001675044 -0.008309767 -0.001350262</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035451460</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010486561</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555316229555</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555388333717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072104162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555388619354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000285637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555388832779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555389221805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000389026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555389258005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555389260341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555389260363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555389260413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555389260422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-692.555389260</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.890124484336e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.729749530307e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.289332619957e+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=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   939524096 MDV=   767739931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739931 LenY=   767702626</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="192">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-18.774071 -18.772521 -10.008086 -10.005062 -9.950184 -9.949696 -9.936649 -9.930748 -9.925211 -9.910760 -9.910124 -9.909093 -9.907032 -9.903150 -9.900413 -9.892357 -0.967909 -0.964719 -0.796352 -0.758995 -0.733034 -0.702128 -0.696559 -0.653124 -0.632853 -0.590704 -0.582766 -0.549233 -0.526690 -0.499953 -0.482719 -0.462636 -0.449719 -0.445467 -0.434417 -0.418536 -0.405276 -0.402705 -0.392714 -0.380327 -0.374646 -0.373697 -0.369654 -0.358374 -0.350047 -0.344762 -0.337812 -0.330623 -0.318406 -0.302692 -0.295022 -0.286866 -0.282058 -0.274977 -0.231449 -0.225136 -0.215615 -0.213728 -0.142010 -0.067921 -0.026370 -0.024107 0.007164 0.081783 0.087742 0.094302 0.098980 0.100750 0.107075 0.116136 0.119295 0.126750 0.131759 0.132274 0.137003 0.140224 0.143637 0.159555 0.161217 0.166385 0.177093 0.178780 0.186914 0.192080 0.205316 0.210440 0.213559 0.226508 0.238928 0.243719 0.255560 0.260566 0.265967 0.277195 0.287975 0.293607 0.298201 0.300981 0.314358 0.319168 0.326124 0.331623 0.337383 0.341564 0.347158 0.353213 0.365270 0.374193 0.377601 0.385795 0.392487 0.396524 0.411174 0.419930 0.426814 0.434189 0.440861 0.445667 0.449947 0.461905 0.474540 0.484159 0.491200 0.507189 0.512286 0.524173 0.524357 0.551571 0.560132 0.571047 0.587694 0.606352 0.618674 0.657728 0.672006 0.702198 0.715260 0.728450 0.758825 0.766199 0.784978 0.791449 0.823539 0.836272 0.841071 0.867042 0.896744 0.901023 0.913489 0.928493 0.936929 0.958906 0.974391 0.980735 1.016216 1.025211 1.051125 1.062231 1.095148 1.114241 1.134051 1.149527 1.164866 1.172018 1.183803 1.196563 1.252460 1.288504 1.325083 1.336778 1.366667 1.399289 1.435818 1.549234 1.671525 1.727866 22.318323 22.428428 22.456116 22.498236 22.527314 22.562612 22.620316 22.629026 22.659385 22.663881 22.681408 22.686769 22.693233 22.718841 41.530484 41.556408</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">29.116851 29.116663 15.955915 15.955349 15.952566 15.955022 15.956103 15.955988 15.958654 15.956014 15.956510 15.956305 15.956977 15.957247 15.957197 15.956931 2.616398 2.633287 1.453702 1.513001 1.433706 1.521439 1.546943 1.623421 1.697327 1.439301 1.462146 1.464894 1.269988 1.214304 1.447054 1.230799 1.208051 1.373168 1.248911 1.111029 1.415320 1.240892 1.206404 1.385599 1.692598 1.857560 1.263588 1.440704 1.289081 1.685913 1.352640 1.336592 1.319275 1.249260 1.236203 1.317831 1.500493 1.615533 1.514908 1.131238 2.231683 2.093750 1.873419 2.000552 1.418035 1.327265 1.730482 1.214521 1.135741 1.229842 1.148110 1.179380 1.245526 1.172769 1.396597 1.237363 1.505431 1.197870 1.337847 1.470156 1.211779 1.205240 1.307748 1.350575 1.362745 1.465651 1.400256 1.185740 1.299372 1.367036 1.512504 1.553583 1.544349 1.305657 1.467772 1.617215 1.546172 1.360437 1.617098 1.588603 1.348467 1.625297 1.459796 1.677214 1.572942 1.898391 1.639102 1.806741 1.696433 1.898070 1.895852 1.772457 1.603673 1.858416 1.859269 1.781844 1.806741 1.802355 1.699850 2.047980 1.842987 1.818380 2.491833 2.403269 1.984534 2.582106 1.965169 2.146906 2.347699 2.419414 2.287766 1.963176 1.834149 2.090843 2.728879 2.055404 2.614282 2.780172 2.272237 1.997787 2.066185 2.326339 2.203988 2.393841 2.374129 2.608994 2.556478 2.676829 2.711643 2.777105 2.847871 2.879689 2.859703 2.853525 2.852577 2.966885 3.009592 2.920815 3.015017 3.025849 2.904902 2.809162 2.759881 2.855012 2.581047 2.675972 2.704201 2.643875 2.697296 2.833304 2.744361 2.785614 2.814728 2.771573 2.840034 2.944289 2.860618 3.024148 5.138882 5.230362 57.413410 57.399275 57.401756 57.407918 57.392336 57.410528 57.407152 57.411028 57.395418 57.399719 57.375635 57.388099 57.396327 57.382930 105.843749 105.840776</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.890124484336D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1839.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-21T22:11:46.000+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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.169150 -0.167734 -0.059192 -0.302683 -0.313628 -0.503744 -0.468347 -0.170316 0.104799 -0.242162 0.136752 -0.482580 -0.256876 -0.282624 -0.052147 -0.609913 0.250519 0.291319 0.272562 0.227423 0.236019 0.234581 0.235562 0.233426 0.214667 0.230296 0.208786 0.265300 0.266776 0.227982 0.220326 0.224001</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="53">-9.94970 -9.93665 -9.93075 -9.92521 -9.91076 -9.91012 -9.90909 -9.90703 -9.90315 -9.90041 -9.89236 -0.96791 -0.96472 -0.79635 -0.75900 -0.73303 -0.70213 -0.69656 -0.65312 -0.63285 -0.59070 -0.58277 -0.54923 -0.52669 -0.49995 -0.48272 -0.46264 -0.44972 -0.44547 -0.43442 -0.41854 -0.40528 -0.40270 -0.39271 -0.38033 -0.37465 -0.37370 -0.36965 -0.35837 -0.35005 -0.34476 -0.33781 -0.33062 -0.31841 -0.30269 -0.29502 -0.28687 -0.28206 -0.27498 -0.23145 -0.22514 -0.21562 -0.21373</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.14201 -0.06792 -0.02637 -0.02411 0.00716 0.08178 0.08774 0.09430 0.09898 0.10075 0.10707 0.11614 0.11929 0.12675 0.13176 0.13227 0.13700 0.14022 0.14364 0.15955 0.16122 0.16639 0.17709 0.17878 0.18691 0.19208 0.20532 0.21044 0.21356 0.22651 0.23893 0.24372 0.25556 0.26057 0.26597 0.27720 0.28798 0.29361 0.29820 0.30098 0.31436 0.31917 0.32612 0.33162 0.33738 0.34156 0.34716 0.35321 0.36527 0.37419 0.37760 0.38580 0.39249 0.39652 0.41117 0.41993 0.42681 0.43419 0.44086 0.44567 0.44995 0.46191 0.47454 0.48416 0.49120 0.50719 0.51229 0.52417 0.52436 0.55157 0.56013 0.57105 0.58769 0.60635 0.61867 0.65773 0.67201 0.70220 0.71526 0.72845 0.75883 0.76620 0.78498 0.79145 0.82354 0.83627 0.84107 0.86704 0.89674 0.90102 0.91349 0.92849 0.93693 0.95891 0.97439 0.98073 1.01622 1.02521 1.05112 1.06223 1.09515 1.11424 1.13405 1.14953 1.16487 1.17202 1.18380 1.19656 1.25246 1.28850 1.32508 1.33678 1.36667 1.39929 1.43582 1.54923 1.67152 1.72787 22.31832 22.42843 22.45612 22.49824 22.52731 22.56261 22.62032 22.62903 22.65939 22.66388 22.68141 22.68677 22.69323 22.71884 41.53048 41.55641</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">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</array>
                        <array dataType="xsd:string"
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                               dictRef="cc:occupation"
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                               size="192">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">1.13256 0.85909 0.97891 0.87303 1.01765 1.24227 1.09500 0.32279 0.33919 0.32875 1.13257 0.85909 0.98152 0.86226 0.99190 1.24190 1.12072 0.29524 0.37101 0.33382 1.17436 0.81404 0.72125 0.59944 0.85750 0.85440 0.88897 0.02366 0.02809 0.10806 1.17430 0.81396 0.71798 0.65054 0.85519 0.85646 0.92166 0.05030 0.02439 0.22127 1.17428 0.81400 0.72134 0.65235 0.87373 0.88897 0.88359 0.10450 0.08567 0.08912 1.17426 0.81417 0.72444 0.65973 0.89189 0.86963 0.91737 0.13794 0.08450 0.21503 1.17430 0.81416 0.72234 0.65701 0.84919 0.90299 0.90593 0.04613 0.17395 0.19888 1.17442 0.81413 0.75097 0.50487 0.94671 0.87476 0.77088 0.08001 0.01527 0.24425 1.17463 0.81377 0.79078 0.38559 0.75120 0.91593 0.79520 0.12797 0.06818 0.07117 1.17445 0.81413 0.75257 0.52245 0.90172 0.93061 0.74868 0.00977 0.11173 0.25461 1.17465 0.81381 0.79298 0.38428 0.74757 0.88176 0.82434 0.13856 0.03901 0.06000 1.17427 0.81420 0.72462 0.65919 0.87454 0.89913 0.89938 0.10018 0.14725 0.17511 1.17449 0.81393 0.76353 0.57238 0.82082 0.94650 0.81362 0.11295 0.13263 0.08880 1.17449 0.81394 0.76433 0.57153 0.83686 0.89115 0.85381 0.14817 0.04455 0.17178 1.17451 0.81411 0.76143 0.45027 0.90705 0.90152 0.75361 -0.01395 0.07601 0.21419 1.17446 0.81428 0.75452 0.58859 0.92351 0.91512 0.76944 0.14334 0.23661 0.27729 0.51560 0.24120 0.51030 0.20901 0.50547 0.23588 0.51215 0.25818 0.50868 0.26592 0.51146 0.25968 0.51527 0.26368 0.51376 0.25413 0.51473 0.27680 0.51580 0.26304 0.50997 0.28936 0.50828 0.23277 0.50801 0.23114 0.51529 0.26941 0.51301 0.27010 0.51299 0.27010</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.189244 -0.190030 -0.069759 -0.286049 -0.287548 -0.488950 -0.444881 -0.176260 0.105591 -0.220705 0.143036 -0.467874 -0.239644 -0.270606 -0.038739 -0.597172 0.243196 0.280691 0.258650 0.229678 0.225402 0.228862 0.221044 0.232111 0.208471 0.221165 0.200662 0.258949 0.260857 0.215293 0.216889 0.216915</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">2.30023941e-01 -1.92077632e-01 9.58711115e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5847 -0.4882 0.2437</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7997</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.8218 -94.2151 -100.7808</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.6951 5.8917 11.1063</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2159 4.3907 -2.1749 -8.6951 5.8917 11.1063</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.2475 -10.6821 -0.4600 -13.1574 24.3443 -31.9899 -13.4727 2.0311 20.6007 -8.1663</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3833.6229 -1284.5383 -494.2732 -53.3771 21.4960 -42.6270 54.8256 -21.0455 3.4748 -800.9232 -783.3344 -336.4547 64.9097 -6.3342 -35.8955</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">-692.5553893</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.743E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.326E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.6474494,3.2644137,-1.6169643,-6.4645773,4.3803277,8.2572806</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2300239 -0.1920776 0.0958711</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="-0.0334454"
                        y3="2.45461942"
                        z3="-1.49484874">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002780 0.000056983 -0.000049693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000038668 -0.000039016 0.000017975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000035030 -0.000042521 -0.000026455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000121463 -0.000156550 0.000020750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000116713 0.000028488 -0.000018347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000018080 -0.000021989 0.000066278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000099373 0.000051119 0.000074288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000072190 -0.000060660 -0.000035368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019051 0.000089688 0.000093626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000039783 0.000027128 -0.000010186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000033284 0.000047348 -0.000005598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000029352 0.000019066 -0.000055103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014366 -0.000087054 0.000005144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000059579 0.000001735 -0.000091430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000033565 -0.000022378 0.000018012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000054079 0.000022604 -0.000001100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000024571 -0.000010751 0.000010595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000014577 -0.000024047 -0.000015846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016198 0.000049000 -0.000009897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000024930 0.000010786 -0.000035646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000039634 0.000026086 -0.000040466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001217 0.000003154 -0.000035813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000012375 -0.000004576 -0.000004453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000034749 0.000024222 0.000023997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004151 -0.000017754 0.000004415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000602 -0.000035852 -0.000009948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000017021 0.000003437 0.000052209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000010529 0.000044529 -0.000005526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000019211 -0.000009913 0.000049886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000013374 0.000035428 0.000001772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000010601 0.000015643 0.000011119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000243 -0.000023383 0.000000811</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.41625131"
                        y3="-0.70894879"
                        z3="1.41287366"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.52479782"
                        y3="-0.47659509"
                        z3="0.0095322"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.60675886"
                        y3="0.14909663"
                        z3="-0.88936513"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.9774977"
                        y3="-0.53190797"
                        z3="-0.58575072"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.65326907"
                        y3="-1.98118366"
                        z3="-0.34720839"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.87834325"
                        y3="0.26114404"
                        z3="-0.14373991"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.86833674"
                        y3="-2.0452745"
                        z3="-0.58282437"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.68002114"
                        y3="1.66643948"
                        z3="-0.74165886"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.67731145"
                        y3="-2.68857248"
                        z3="-0.50005327"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.65038477"
                        y3="0.00021862"
                        z3="0.69906977"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.015592"
                        y3="-0.34266223"
                        z3="0.7259193"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.52328815"
                        y3="2.20976912"
                        z3="0.36044206"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.42095188"
                        y3="1.43229021"
                        z3="1.04048108"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.26592342"
                        y3="0.51187798"
                        z3="0.70007574"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.49754553"
                        y3="0.0894941"
                        z3="0.31892345"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.19736258"
                        y3="-0.3973815"
                        z3="1.06890018"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.33321851"
                        y3="-0.05699962"
                        z3="-1.9425232"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.67726358"
                        y3="-0.23335329"
                        z3="-1.40060862"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.24054711"
                        y3="-2.49484019"
                        z3="0.4389831"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.24611792"
                        y3="-2.08680672"
                        z3="-1.28195854"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.18702004"
                        y3="0.25642259"
                        z3="-1.20817787"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.75976717"
                        y3="1.32685604"
                        z3="0.13176903"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.80494183"
                        y3="-2.61046854"
                        z3="-0.64001815"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.6574158"
                        y3="-3.78645744"
                        z3="-0.52751043"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.26485632"
                        y3="-1.36569068"
                        z3="0.38838909"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.64937539"
                        y3="-0.42806435"
                        z3="1.77221917"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.39891889"
                        y3="3.27778789"
                        z3="0.57928162"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.02795196"
                        y3="1.83000612"
                        z3="1.86343285"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.13472679"
                        y3="1.55986078"
                        z3="1.01481546"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.36266418"
                        y3="0.76201217"
                        z3="0.32030386"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.67504937"
                        y3="-0.94298814"
                        z3="-0.00806542"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16O2/c1-2-3-5-10-6-4-7-11-12(15)8-9-13(16)14(10)11/h2,4,7-11,14H,1,3,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,10,7,6,8,14,13,3,5,11,9,4,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:32O1O1CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s4;s6s8;s2s5;s7;s9;s11s13;s12;s15;s3;s4;s5;s6;s6;s7;s7;s8;s10;s12;s12;s13;s14;s15;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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116760</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Aug-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H16O2)]</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="-0.03345"
                        y3="2.45462"
                        z3="-1.49485"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.41625"
                        y3="-0.70895"
                        z3="1.41287"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.5248"
                        y3="-0.4766"
                        z3="0.00953"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.60676"
                        y3="0.1491"
                        z3="-0.88937"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.9775"
                        y3="-0.53191"
                        z3="-0.58575"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.65327"
                        y3="-1.98118"
                        z3="-0.34721"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.87834"
                        y3="0.26114"
                        z3="-0.14374"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.86834"
                        y3="-2.04527"
                        z3="-0.58282"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.68002"
                        y3="1.66644"
                        z3="-0.74166"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.67731"
                        y3="-2.68857"
                        z3="-0.50005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.65038"
                        y3="0.00022"
                        z3="0.69907"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.01559"
                        y3="-0.34266"
                        z3="0.72592"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.52329"
                        y3="2.20977"
                        z3="0.36044"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.42095"
                        y3="1.43229"
                        z3="1.04048"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.26592"
                        y3="0.51188"
                        z3="0.70008"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.49755"
                        y3="0.08949"
                        z3="0.31892"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.19736"
                        y3="-0.39738"
                        z3="1.0689"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.33322"
                        y3="-0.0570"
                        z3="-1.94252"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.67726"
                        y3="-0.23335"
                        z3="-1.40061"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.24055"
                        y3="-2.49484"
                        z3="0.43898"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.24612"
                        y3="-2.08681"
                        z3="-1.28196"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.18702"
                        y3="0.25642"
                        z3="-1.20818"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.75977"
                        y3="1.32686"
                        z3="0.13177"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.80494"
                        y3="-2.61047"
                        z3="-0.64002"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.65742"
                        y3="-3.78646"
                        z3="-0.52751"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.26486"
                        y3="-1.36569"
                        z3="0.38839"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.64938"
                        y3="-0.42806"
                        z3="1.77222"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.39892"
                        y3="3.27779"
                        z3="0.57928"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.02795"
                        y3="1.83001"
                        z3="1.86343"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.13473"
                        y3="1.55986"
                        z3="1.01482"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.36266"
                        y3="0.76201"
                        z3="0.3203"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.67505"
                        y3="-0.94299"
                        z3="-0.00807"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C 14 H 16 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/C14H16O2/c1-2-3-5-10-6-4-7-11-12(15)8-9-13(16)14(10)11/h2,4,7-11,14H,1,3,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,10,7,6,8,14,13,3,5,11,9,4,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:32O1O1CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s4;s6s8;s2s5;s7;s9;s11s13;s12;s15;s3;s4;s5;s6;s6;s7;s7;s8;s10;s12;s12;s13;s14;s15;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-18734.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=000116760-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000116760</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000158 0.000050 0.010566 0.003237</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">-8.554279e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1058.8490841011</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-0.033445"
                                 y3="2.454619"
                                 z3="-1.494849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.416251"
                                 y3="-0.708949"
                                 z3="1.412874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.524798"
                                 y3="-0.476595"
                                 z3="0.009532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.606759"
                                 y3="0.149097"
                                 z3="-0.889365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.977498"
                                 y3="-0.531908"
                                 z3="-0.585751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.653269"
                                 y3="-1.981184"
                                 z3="-0.347208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.878343"
                                 y3="0.261144"
                                 z3="-0.14374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.868337"
                                 y3="-2.045274"
                                 z3="-0.582824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.680021"
                                 y3="1.666439"
                                 z3="-0.741659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.677311"
                                 y3="-2.688572"
                                 z3="-0.500053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.650385"
                                 y3="0.000219"
                                 z3="0.69907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.015592"
                                 y3="-0.342662"
                                 z3="0.725919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.523288"
                                 y3="2.209769"
                                 z3="0.360442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.420952"
                                 y3="1.43229"
                                 z3="1.040481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.265923"
                                 y3="0.511878"
                                 z3="0.700076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.497546"
                                 y3="0.089494"
                                 z3="0.318923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.197363"
                                 y3="-0.397382"
                                 z3="1.0689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.333219"
                                 y3="-0.0570"
                                 z3="-1.942523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.677264"
                                 y3="-0.233353"
                                 z3="-1.400609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.240547"
                                 y3="-2.49484"
                                 z3="0.438983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.246118"
                                 y3="-2.086807"
                                 z3="-1.281959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.18702"
                                 y3="0.256423"
                                 z3="-1.208178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.759767"
                                 y3="1.326856"
                                 z3="0.131769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.804942"
                                 y3="-2.610469"
                                 z3="-0.640018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.657416"
                                 y3="-3.786457"
                                 z3="-0.52751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.264856"
                                 y3="-1.365691"
                                 z3="0.388389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.649375"
                                 y3="-0.428064"
                                 z3="1.772219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.398919"
                                 y3="3.277788"
                                 z3="0.579282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.027952"
                                 y3="1.830006"
                                 z3="1.863433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.134727"
                                 y3="1.559861"
                                 z3="1.014815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.362664"
                                 y3="0.762012"
                                 z3="0.320304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.675049"
                                 y3="-0.942988"
                                 z3="-0.008065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16O2/c1-2-3-5-10-6-4-7-11-12(15)8-9-13(16)14(10)11/h2,4,7-11,14H,1,3,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,10,7,6,8,14,13,3,5,11,9,4,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:32O1O1CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s4;s6s8;s2s5;s7;s9;s11s13;s12;s15;s3;s4;s5;s6;s6;s7;s7;s8;s10;s12;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.468674 0.000000 3.341678 4.189896 0.000000 2.451679 3.732264 1.574779 0.000000 3.677655 2.468979 2.572724 1.560408 0.000000 4.633034 4.612750 1.551630 2.533713 3.013012 0.000000 3.208078 5.603289 1.549140 2.596968 3.961290 2.563248 0.000000 4.944457 2.857379 2.922111 2.549669 1.517301 2.533401 4.421535 0.000000 1.267511 4.215618 2.570695 1.526274 2.557437 3.903640 2.979528 3.900530 0.000000 5.277935 3.883296 2.568576 2.865119 2.519728 1.514663 3.919075 1.356181 4.361709 0.000000 4.205441 1.264510 3.283992 2.592624 1.544895 3.991840 4.613869 2.537497 2.955389 3.544082 0.000000 4.696085 6.478787 2.595227 3.996548 5.165969 3.068701 1.553777 5.335209 4.455090 4.543549 5.676406 0.000000 2.392005 3.634534 3.396225 2.578451 2.935708 4.775171 3.952522 4.371979 1.490280 5.044787 2.503423 5.220145 0.000000 3.629496 2.390440 3.658434 2.943159 2.588311 4.798783 4.610629 3.877364 2.502337 4.732339 1.489976 5.727601 1.368476 0.000000 5.203509 7.811165 3.930642 5.138187 6.459346 4.512586 2.544687 6.768604 5.279581 6.009888 6.935208 1.514673 6.042611 6.758501 0.000000 6.282949 9.016098 5.014419 6.223026 7.555188 5.310222 3.652691 7.721827 6.463275 6.820354 8.157283 2.551960 7.334126 8.063892 1.356680 0.000000 3.841873 3.643295 1.111642 2.186333 2.736053 2.172934 2.174821 3.116225 2.882236 2.911395 2.899057 2.839550 3.203091 3.194383 4.185208 5.375077 0.000000 2.568756 4.603131 2.173194 1.107448 2.184038 2.687131 2.868422 2.856327 2.128988 3.020644 3.514334 4.291471 3.443567 3.933818 5.334703 6.255671 3.076694 0.000000 3.771452 2.947538 3.507259 2.166709 1.114810 3.906023 4.751610 2.146204 2.834150 3.292251 2.112802 6.078049 3.225183 2.966308 7.292194 8.359937 3.793265 2.412326 0.000000 5.464422 5.081696 2.184042 3.488187 3.906276 1.107625 2.888217 3.303235 4.732731 2.144178 4.629505 2.804458 5.456950 5.402844 4.273339 4.981489 2.425770 3.753848 4.883407 0.000000 4.723045 5.558624 2.186558 2.930282 3.646110 1.111929 2.684795 3.192232 4.253092 2.161730 4.843851 3.194472 5.369139 5.587949 4.449814 5.037236 3.079055 2.655328 4.340771 1.768661 0.000000 3.137628 6.260871 2.187033 2.813958 4.283934 2.846146 1.108301 4.704763 3.228887 4.168792 5.206124 2.187731 4.476887 5.260469 2.833466 3.649587 3.093749 2.643691 4.892665 3.343411 2.526157 0.000000 2.670832 5.707617 2.189184 2.833774 4.235208 3.520921 1.107117 5.004502 2.613572 4.739431 4.640176 2.171958 3.407386 4.279636 2.695919 3.941711 2.508449 3.255508 4.946684 3.869022 3.730356 1.767436 0.000000 5.836698 2.864235 4.007805 3.536861 2.237862 3.527175 5.515942 1.095420 4.776773 2.133660 2.938152 6.394322 5.087067 4.394932 7.844873 8.782976 4.102681 3.784988 2.499096 4.188507 4.134900 5.784597 6.077397 0.000000 6.346347 4.565886 3.555451 3.952479 3.512563 2.238172 4.791704 2.121581 5.457146 1.098408 4.451442 5.188622 6.123146 5.727475 6.649956 7.322773 3.842525 4.002026 4.179310 2.490913 2.661098 4.989890 5.694154 2.451015 0.000000 5.387035 6.791029 2.905502 4.349326 5.396890 2.782143 2.202765 5.268278 5.102242 4.252061 6.078841 1.105734 5.975870 6.370427 2.150477 2.665951 3.287892 4.482406 6.308050 2.318483 2.717604 2.518335 3.095312 6.280887 4.699276 0.000000 5.116749 6.082750 2.761023 4.244944 5.194108 3.299787 2.177245 5.345214 4.668126 4.619519 5.424254 1.111824 5.134432 5.450190 2.155507 3.239138 2.551071 4.778375 6.203050 2.834410 3.748141 3.092743 2.561684 6.350697 5.244275 1.781277 0.000000 2.616132 4.545171 4.256841 3.545864 4.025648 5.720721 4.512577 5.468623 2.204120 6.105992 3.510410 5.711135 1.097280 2.159426 6.305179 7.602252 4.036671 4.314630 4.228740 6.348992 6.264129 5.018229 3.739479 6.175367 7.188767 6.584006 5.616504 0.000000 4.542606 2.607695 4.623785 4.033054 3.560982 5.741384 5.528273 4.727227 3.510846 5.615080 2.201458 6.522181 2.160374 1.097213 7.502764 8.837364 3.999400 5.030674 3.877422 6.241269 6.595649 6.253550 5.116060 5.102433 6.548336 7.210247 6.110584 2.529598 0.000000 4.946985 7.894506 4.264896 5.300740 6.655569 5.149238 2.849594 7.182355 5.126242 6.595432 6.969213 2.226099 5.732689 6.556970 1.102062 2.122150 4.397336 5.596662 7.446685 5.014824 5.188200 3.230203 2.544503 8.263724 7.343468 3.115757 2.594567 5.810525 7.217832 0.000000 6.860751 9.949101 5.975902 7.100128 8.488431 6.369293 4.536005 8.743333 7.179496 7.882941 9.053112 3.547918 8.017846 8.838543 2.145487 1.095770 6.317874 7.115196 9.255949 6.071017 6.071413 4.475252 4.641256 9.815337 8.407668 3.758746 4.160872 8.163233 9.576300 2.466295 0.000000 6.807434 9.204650 5.171355 6.436649 7.685323 5.139177 3.985388 7.645133 6.908993 6.606178 8.408480 2.823444 7.867130 8.502154 2.145632 1.097473 5.609152 6.373883 8.497287 4.719418 4.748322 3.878815 4.527823 8.665455 6.960981 2.478888 3.548135 8.258387 9.323853 3.111773 1.867529 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H16O2</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="-0.06943"
                                 y3="-2.465916"
                                 z3="1.509475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.521904"
                                 y3="0.598949"
                                 z3="-1.421977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.420204"
                                 y3="0.470665"
                                 z3="-0.008274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.697821"
                                 y3="-0.178239"
                                 z3="0.8911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.084154"
                                 y3="0.467294"
                                 z3="0.58087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.510727"
                                 y3="1.979711"
                                 z3="0.341217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.791114"
                                 y3="-0.232752"
                                 z3="0.151861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.012265"
                                 y3="1.982856"
                                 z3="0.57061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.733352"
                                 y3="-1.697638"
                                 z3="0.750833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.837233"
                                 y3="2.654869"
                                 z3="0.487401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.740575"
                                 y3="-0.0876"
                                 z3="-0.702837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.915295"
                                 y3="0.394557"
                                 z3="-0.718152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.560276"
                                 y3="-2.267021"
                                 z3="-0.3505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.475126"
                                 y3="-1.515261"
                                 z3="-1.036526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.186212"
                                 y3="-0.428797"
                                 z3="-0.685101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.406124"
                                 y3="0.025669"
                                 z3="-0.30319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.097426"
                                 y3="0.378166"
                                 z3="-1.067994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.432029"
                                 y3="0.039747"
                                 z3="1.943848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.778364"
                                 y3="0.15564"
                                 z3="1.395576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.087118"
                                 y3="2.50377"
                                 z3="-0.446163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.098494"
                                 y3="2.10453"
                                 z3="1.276811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.09696"
                                 y3="-0.215158"
                                 z3="1.216981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.699482"
                                 y3="-1.302413"
                                 z3="-0.118578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.962635"
                                 y3="2.525094"
                                 z3="0.622779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.844432"
                                 y3="3.753033"
                                 z3="0.5094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.138474"
                                 y3="1.425074"
                                 z3="-0.385174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.549664"
                                 y3="0.465731"
                                 z3="-1.765721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.40912"
                                 y3="-3.332725"
                                 z3="-0.563691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.070126"
                                 y3="-1.931876"
                                 z3="-1.858891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.081624"
                                 y3="-1.481239"
                                 z3="-0.994887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.287533"
                                 y3="-0.625341"
                                 z3="-0.299176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.557357"
                                 y3="1.063816"
                                 z3="0.019031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16O2/c1-2-3-5-10-6-4-7-11-12(15)8-9-13(16)14(10)11/h2,4,7-11,14H,1,3,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,10,7,6,8,14,13,3,5,11,9,4,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:32O1O1CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s4;s6s8;s2s5;s7;s9;s11s13;s12;s15;s3;s4;s5;s6;s6;s7;s7;s8;s10;s12;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8150687 0.3344899 0.2758649</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= 8256 NPrTT= 42000 LenC2= 7604 LenP2D= 25572.</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= 192 RedAO= T EigKep= 1.08D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32.</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">-692.233873019321</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.331588713148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097715693826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.399561503799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067972790651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.922124409663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.477437094136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.522537149361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.600412739698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.553149578135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030612428773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555242953685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002093375551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555369923734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126970049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555381881315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011957581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555388443323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006562008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555388314122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000129201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555388646188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555388743507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555388775627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555388778352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555388778441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555388778451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.555388778442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-692.555388778</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.890124576019e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.729749533094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.289332602613e+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=175378918.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131830 IEndB=      131830 NGot=   939524096 MDV=   767739611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739611 LenY=   767702306</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=  18528 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523580 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=175256534.</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= 18528 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 7.85D-15 1.01D-09 XBig12= 3.38D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 7.85D-15 1.01D-09 XBig12= 1.53D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 7.85D-15 1.01D-09 XBig12= 6.38D-01 7.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 7.85D-15 1.01D-09 XBig12= 2.43D-04 1.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 7.85D-15 1.01D-09 XBig12= 2.97D-08 1.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.85D-15 1.01D-09 XBig12= 2.73D-12 9.88D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.85D-15 1.01D-09 XBig12= 9.85D-16 2.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.17D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 453 with 99 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 148.64 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">185.412 -4.820 150.757 20.384 -2.545 109.755</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">333.271 -34.153 282.950 81.924 -42.598 227.029</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">PT2030.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-21T22:20:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.77407 -18.77252 -10.00808 -10.00506 -9.95018 -9.94969 -9.93665 -9.93075 -9.92521 -9.91076 -9.91013 -9.90910 -9.90703 -9.90315 -9.90041 -9.89236 -0.96791 -0.96472 -0.79635 -0.75899 -0.73303 -0.70213 -0.69656 -0.65312 -0.63285 -0.59070 -0.58277 -0.54923 -0.52669 -0.49995 -0.48272 -0.46264 -0.44972 -0.44547 -0.43442 -0.41854 -0.40528 -0.40271 -0.39271 -0.38033 -0.37465 -0.37370 -0.36965 -0.35837 -0.35005 -0.34476 -0.33781 -0.33062 -0.31841 -0.30269 -0.29502 -0.28687 -0.28206 -0.27498 -0.23145 -0.22514 -0.21562 -0.21373</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.14201 -0.06792 -0.02637 -0.02411 0.00716 0.08178 0.08774 0.09430 0.09898 0.10075 0.10707 0.11614 0.11929 0.12675 0.13176 0.13227 0.13700 0.14022 0.14364 0.15955 0.16122 0.16639 0.17709 0.17878 0.18691 0.19208 0.20532 0.21044 0.21356 0.22651 0.23893 0.24372 0.25556 0.26057 0.26597 0.27720 0.28798 0.29361 0.29820 0.30098 0.31435 0.31917 0.32613 0.33163 0.33738 0.34156 0.34716 0.35321 0.36527 0.37419 0.37760 0.38579 0.39249 0.39652 0.41117 0.41993 0.42681 0.43419 0.44086 0.44567 0.44995 0.46190 0.47454 0.48416 0.49120 0.50719 0.51229 0.52418 0.52436 0.55157 0.56013 0.57105 0.58769 0.60635 0.61868 0.65772 0.67201 0.70219 0.71526 0.72845 0.75882 0.76620 0.78498 0.79145 0.82354 0.83627 0.84107 0.86704 0.89675 0.90102 0.91349 0.92849 0.93693 0.95891 0.97439 0.98073 1.01622 1.02521 1.05112 1.06223 1.09515 1.11424 1.13405 1.14953 1.16486 1.17202 1.18380 1.19656 1.25246 1.28851 1.32508 1.33678 1.36667 1.39929 1.43582 1.54923 1.67152 1.72787 22.31832 22.42843 22.45611 22.49824 22.52731 22.56261 22.62031 22.62902 22.65939 22.66388 22.68141 22.68677 22.69323 22.71884 41.53048 41.55641</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.189241 -0.190021 -0.069769 -0.286105 -0.287518 -0.488965 -0.444754 -0.176279 0.105575 -0.220699 0.143047 -0.467914 -0.239643 -0.270615 -0.038742 -0.597171 0.243195 0.280691 0.258655 0.229681 0.225403 0.228831 0.221028 0.232125 0.208472 0.221169 0.200660 0.258948 0.260861 0.215295 0.216888 0.216914</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">-0.189241 -0.190021 0.173426 -0.005415 -0.028863 -0.033881 0.005104 0.055846 0.105575 -0.012227 0.143047 -0.046086 0.019305 -0.009755 0.176553 -0.163369</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">2.25448478e-01 1.97204583e-01 -9.62972669e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.85411876e+02 -4.82028126e+00 1.50756567e+02 2.03844686e+01 -2.54520883e+00 1.09754818e+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">-14.8089 -10.2746 -6.2127 -0.0004 -0.0002 0.0002 34.9707 50.1536 58.2611</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">34.9468 50.1427 58.2601 70.8003 87.7278 107.1008 136.8092 159.6987 203.2056 249.0039 256.3281 318.5622 328.8567 381.1711 399.3214 419.9556 446.2806 468.3566 475.7286 507.4726 560.4226 598.8516 636.3096 670.5964 697.3282 714.9446 757.7972 768.0996 789.7409 854.5464 878.5546 899.7893 917.1150 928.4459 942.8588 951.2122 976.3801 994.3287 1001.8608 1011.1156 1019.3989 1037.8890 1056.5312 1082.7678 1085.1963 1100.3231 1124.7157 1167.4695 1184.6039 1191.6515 1211.4555 1230.3670 1253.2183 1260.3416 1269.7707 1276.8006 1285.4013 1291.8182 1306.6772 1313.8378 1320.2466 1340.9469 1351.1175 1358.0560 1377.0706 1424.7005 1453.4602 1457.6175 1471.9308 1572.0267 1584.6501 1611.9111 1658.4146 1682.7804 2925.2558 2945.2783 2948.2405 2957.5911 2981.1907 3011.4636 3016.4309 3025.9305 3048.7091 3074.4608 3090.9022 3110.2521 3126.5534 3152.1290 3153.0926 3195.2208</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">5.6672 3.3595 3.3738 3.9167 3.0600 3.0109 2.5305 4.5457 3.1618 4.2031 3.3702 3.4424 4.5285 2.9333 3.8779 4.6987 2.3434 3.9483 4.9651 3.1246 3.0874 3.4806 1.5913 3.2802 1.8230 4.0447 1.6627 2.1405 3.5592 1.8938 2.4451 2.2556 2.2045 2.1314 1.3504 2.0588 1.2370 2.5934 1.2460 1.3241 2.0790 2.5787 2.4593 2.2916 1.7578 1.9758 1.5778 1.4552 1.4282 1.4614 1.3308 1.6367 1.5486 1.5399 1.4067 1.4133 1.2834 1.2338 1.2570 1.5658 1.3228 1.6404 1.3857 1.9087 1.5749 1.1774 1.0864 1.0927 1.0997 11.3364 9.5638 7.1451 4.7461 6.8452 1.0798 1.0688 1.0644 1.0780 1.0601 1.0926 1.0878 1.0933 1.1001 1.0784 1.0756 1.0865 1.0864 1.0998 1.0976 1.1144</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0041 0.0050 0.0067 0.0116 0.0139 0.0203 0.0279 0.0683 0.0769 0.1535 0.1305 0.2058 0.2885 0.2511 0.3643 0.4882 0.2750 0.5103 0.6621 0.4741 0.5713 0.7354 0.3796 0.8691 0.5223 1.2181 0.5626 0.7441 1.3079 0.8148 1.1119 1.0760 1.0925 1.0825 0.7073 1.0976 0.6948 1.5107 0.7368 0.7976 1.2729 1.6366 1.6175 1.5829 1.2197 1.4094 1.1760 1.1686 1.1808 1.2227 1.1507 1.4598 1.4330 1.4412 1.3363 1.3575 1.2494 1.2131 1.2645 1.5925 1.3585 1.7379 1.4904 2.0741 1.7596 1.4080 1.3522 1.3678 1.4038 16.5061 14.1497 10.9381 7.6909 11.4207 5.4438 5.4628 5.4513 5.5556 5.5513 5.8380 5.8318 5.8979 6.0247 6.0055 6.0546 6.1924 6.2572 6.4383 6.4296 6.7031</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.2225 2.1168 5.8007 2.7622 1.8387 0.5144 0.0805 1.1751 0.6248 0.9790 0.0722 2.2734 6.2638 1.7687 5.0913 2.8589 2.3504 3.0542 6.6722 1.2486 2.2718 1.2415 15.6580 7.9835 35.2924 5.1503 4.9596 4.4960 11.1227 21.7164 7.4544 15.5977 3.5229 5.7311 73.4412 13.5670 0.3011 1.7394 12.3983 0.5067 9.0609 5.4316 2.6109 10.2084 58.9623 4.2315 2.1200 8.8832 3.6613 1.3280 6.5154 14.0072 16.0611 17.2587 14.7723 12.3804 0.3957 2.0505 3.5255 10.1042 8.6305 2.7361 2.4962 7.8744 0.9502 3.4672 7.5065 3.3456 8.1616 21.0730 262.3452 6.4348 21.7633 3.1305 17.6927 14.9943 22.7554 20.2893 19.6222 9.0233 15.6161 12.7656 38.5127 37.4255 7.0286 16.0878 0.3624 19.7935 18.8128 29.8052</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">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</array>
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                        y3="-2.610469"
                        z3="-0.640018"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.657416"
                        y3="-3.786457"
                        z3="-0.52751"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.264856"
                        y3="-1.365691"
                        z3="0.388389"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.649375"
                        y3="-0.428064"
                        z3="1.772219"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.398919"
                        y3="3.277788"
                        z3="0.579282"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.027952"
                        y3="1.830006"
                        z3="1.863433"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.134727"
                        y3="1.559861"
                        z3="1.014815"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.362664"
                        y3="0.762012"
                        z3="0.320304"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.675049"
                        y3="-0.942988"
                        z3="-0.008065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16O2/c1-2-3-5-10-6-4-7-11-12(15)8-9-13(16)14(10)11/h2,4,7-11,14H,1,3,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,10,7,6,8,14,13,3,5,11,9,4,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,12.3,13.3,15.1,16.1/rA:32O1O1CCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s4;s6s8;s2s5;s7;s9;s11s13;s12;s15;s3;s4;s5;s6;s6;s7;s7;s8;s10;s12;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
