<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290148</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.98277"
                        y3="-2.2172"
                        z3="-0.22696"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.61117"
                        y3="0.78197"
                        z3="0.09773"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.26513"
                        y3="1.28894"
                        z3="0.56941"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.8106"
                        y3="0.0128"
                        z3="0.05274"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3882"
                        y3="1.34846"
                        z3="-0.5751"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.08006"
                        y3="1.85275"
                        z3="0.04085"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.00676"
                        y3="0.81772"
                        z3="0.00844"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.70755"
                        y3="-1.03764"
                        z3="-0.10133"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.12525"
                        y3="-0.50797"
                        z3="-0.54018"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.68958"
                        y3="-0.5595"
                        z3="-0.0490"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.34113"
                        y3="1.22101"
                        z3="0.0575"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.72314"
                        y3="-1.51314"
                        z3="-0.06661"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.33756"
                        y3="0.2616"
                        z3="-0.06748"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.3532"
                        y3="0.24125"
                        z3="0.04449"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.06081"
                        y3="-1.13139"
                        z3="-0.01834"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.66157"
                        y3="-0.34102"
                        z3="-0.44752"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.74647"
                        y3="-0.12023"
                        z3="0.08984"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.95549"
                        y3="0.16934"
                        z3="1.15728"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.27685"
                        y3="1.24276"
                        z3="-1.67105"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.19566"
                        y3="2.09556"
                        z3="-0.41304"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.24191"
                        y3="2.77954"
                        z3="-0.47842"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.25017"
                        y3="2.15798"
                        z3="1.09848"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.0836"
                        y3="-0.4939"
                        z3="-1.64893"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.23274"
                        y3="-1.5910"
                        z3="-0.28801"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.62085"
                        y3="2.27072"
                        z3="0.10439"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.4555"
                        y3="-2.57525"
                        z3="-0.11867"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.8431"
                        y3="-1.88113"
                        z3="-0.03039"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.71629"
                        y3="-0.60893"
                        z3="-1.50894"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.48776"
                        y3="0.35523"
                        z3="-0.23748"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.86238"
                        y3="-1.25494"
                        z3="0.12863"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.76808"
                        y3="-0.69414"
                        z3="-0.8410"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.58934"
                        y3="0.58203"
                        z3="0.13978"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.72219"
                        y3="-0.76777"
                        z3="0.97099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C14H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16O3/c1-9(15)7-11-4-3-10-8-12(17-2)5-6-13(10)14(11)16/h5-6,8,11H,3-4,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,6,5,15,12,9,11,13,7,4,14,10,8,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1/rA:33O1OO1CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s7;s10;s3s9;s2s11;s12s14;s13;s2;s4;s5;s5;s6;s6;s9;s9;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13392.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=000290148.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000290148</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 14 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">8 14 17 13 5 8 9 18 6 19 20 7 21 22 10 11 10 13 23 24 12 14 25 15 26 16 15 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2177 1.3703 1.4501 1.2109 1.5351 1.531 1.5333 1.1249 1.5313 1.1066 1.1119 1.5012 1.1101 1.1139 1.4144 1.3949 1.4776 1.5118 1.1096 1.1172 1.4064 1.4087 1.0873 1.3919 1.0965 1.5035 1.4048 1.0836 1.0961 1.1007 1.0989 1.0938 1.0982 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">14 5 5 5 8 8 9 4 4 4 6 6 19 5 5 5 7 7 21 6 6 10 1 1 4 4 4 4 13 13 23 7 7 8 7 7 14 10 10 15 3 3 9 2 2 11 12 12 14 13 13 13 28 28 29 2 2 2 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">17 8 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 10 11 11 4 10 10 13 23 24 23 24 24 8 12 12 14 25 25 15 26 26 9 16 16 11 15 15 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">118.2289 110.9512 111.9175 108.4172 110.2299 106.6839 108.4515 110.9205 110.4639 108.9755 110.1114 109.9044 106.3545 112.5025 109.5457 109.9811 110.8278 108.6635 105.0508 120.6553 119.5038 119.8327 120.8083 122.059 117.107 113.1887 110.4816 108.9334 109.6379 110.2283 103.9714 121.907 119.7319 118.3597 119.0702 121.7851 119.1446 121.3224 118.555 120.1226 123.2556 121.7133 115.0312 112.6277 125.3362 122.036 118.0049 120.2416 121.7535 112.7491 111.0525 111.2073 107.5743 107.1772 106.7911 110.2763 101.6995 110.2774 111.0431 112.0492 111.037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">17 17 14 14 14 8 8 8 9 9 9 18 18 18 5 5 9 9 18 18 5 5 5 8 8 8 18 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 6 6 11 11 6 6 10 10 1 1 4 4 4 4 23 23 24 24 7 7 8 8 7 7 25 25 10 10 26 26 3 3 3 9 9 9 2 2 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">14 14 17 17 17 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">11 15 31 32 33 6 19 20 6 19 20 6 19 20 1 10 1 10 1 10 13 23 24 13 23 24 13 23 24 7 21 22 7 21 22 7 21 22 10 11 10 11 10 11 8 12 8 12 14 25 14 25 7 12 7 12 3 16 3 16 3 16 15 26 15 26 2 15 2 15 14 27 14 27 28 29 30 28 29 30 12 27 12 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">179.9521 0.0137 -62.1646 179.9687 62.1085 56.8725 -65.5094 177.9949 -179.5427 58.0754 -58.4203 -59.968 177.6501 61.1544 147.9226 -33.8792 23.376 -158.4258 -94.1779 84.0204 73.559 -49.8277 -163.4432 -162.4512 74.1621 -39.4534 -45.9955 -169.3821 77.0023 -52.2332 -175.9761 69.0449 70.3535 -53.3894 -168.3685 -172.8066 63.4504 -51.5286 24.4146 -156.6306 147.4422 -33.603 -97.6129 81.3419 -1.0013 179.4379 -179.9527 0.4865 -179.1629 0.9051 -0.1994 179.8686 -175.7618 3.8048 6.0641 -174.3693 -9.2185 170.8527 114.6315 -65.2972 -131.4971 48.5742 -0.4934 179.5632 179.9302 -0.0132 179.9675 -0.0917 -0.0987 179.8421 0.2039 -179.8465 -179.8536 0.0961 -131.1671 -10.3546 108.4214 48.7629 169.5754 -71.6486 -179.9757 0.0755 0.0913 -179.8575</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">189</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9045 NPrTT= 46158 LenC2= 7931 LenP2D= 26160.</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= 202 RedAO= T EigKep= 4.60D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 14 out of a maximum of 189</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="93">0.00005 0.00282 0.00490 0.00601 0.00676 0.01028 0.01244 0.01432 0.01717 0.02011 0.02037 0.02065 0.02076 0.02089 0.02107 0.02129 0.02608 0.02680 0.03117 0.03685 0.03845 0.04157 0.04720 0.05064 0.05329 0.05794 0.06374 0.07271 0.07413 0.07990 0.08282 0.09327 0.09903 0.09967 0.10617 0.11306 0.12788 0.15033 0.15383 0.15952 0.16001 0.16004 0.16023 0.16049 0.16314 0.16461 0.17229 0.18699 0.20446 0.22212 0.22664 0.23536 0.23740 0.24580 0.24875 0.25013 0.25187 0.25927 0.27446 0.28045 0.28644 0.29643 0.31092 0.31163 0.31787 0.31884 0.32187 0.32376 0.32529 0.32573 0.32690 0.32977 0.33151 0.33747 0.33887 0.34066 0.34141 0.34241 0.34381 0.34729 0.34938 0.35313 0.36382 0.39181 0.40028 0.41550 0.44495 0.45070 0.45927 0.48497 0.55081 0.84901 0.98052</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.78672294D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00131909 0.00000170 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001565 0.00001556 0.00001556</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">2.40413 2.64033 2.77364 2.38484 2.92598 2.90717 2.90603 2.10570 2.91457 2.09551 2.08762 2.87516 2.08907 2.09862 2.70713 2.65811 2.81393 2.88648 2.09705 2.09895 2.68303 2.67798 2.06946 2.65336 2.06964 2.88066 2.68713 2.06673 2.08855 2.08069 2.09297 2.09137 2.07770 2.09128 2.05915 1.94828 1.97997 1.85963 1.94079 1.85627 1.87089 1.93113 1.91251 1.90087 1.91675 1.91952 1.88234 1.95065 1.93468 1.89465 1.91980 1.90427 1.85700 2.09756 2.10700 2.07859 2.11100 2.11981 2.05214 1.98729 1.93492 1.90228 1.89982 1.89916 1.83379 2.12581 2.08355 2.07382 2.10918 2.11057 2.06343 2.12220 2.05295 2.10803 2.13078 2.11924 2.03279 2.00985 2.17142 2.10190 2.07092 2.09547 2.11678 1.94306 1.92644 1.90995 1.92011 1.86589 1.89688 1.94087 1.83215 1.94064 1.91642 1.91593 1.91626 3.13791 0.00035 -1.06737 -3.13873 1.07340 0.97871 -1.13731 3.09059 -3.09525 1.07192 -0.98337 -1.04084 3.12633 1.07104 2.64533 -0.51938 0.41489 -2.74982 -1.61626 1.50222 1.39161 -0.75761 -2.76782 -2.67840 1.45556 -0.55465 -0.65624 -2.80547 1.46751 -0.95387 -3.10232 1.14722 1.15964 -0.98881 -3.02245 -3.05466 1.08009 -0.95356 0.47533 -2.67397 2.63220 -0.51710 -1.62013 1.51375 -0.00944 3.12741 3.13973 -0.00660 -3.12605 0.01826 0.00792 -3.13096 -3.13147 0.01484 0.03337 -3.10351 0.05097 -3.11994 2.21922 -0.95170 -2.07451 1.03776 0.00089 -3.13892 3.13788 -0.00193 -3.14125 -0.00351 -0.00230 3.13544 0.00354 -3.13972 -3.13989 0.00002 -2.34933 -0.21168 1.87510 0.82138 2.95903 -1.23738 3.13509 -0.00481 -0.00228 3.14101</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00008 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00000 -0.00003 0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00009 0.00006 0.00002 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00006 0.00006 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">-0.00028 -0.00012 0.00002 -0.00024 -0.00002 0.00019 0.00033 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00004 0.00003 -0.00002 0.00006 0.00014 -0.00009 0.00005 -0.00002 -0.00001 0.00008 -0.00003 0.00005 0.00001 -0.00009 -0.00004 0.00001 0.00010 0.00014 -0.00013 -0.00002 0.00000 -0.00002 0.00001 -0.00020 0.00006 0.00006 -0.00001 0.00002 0.00005 0.00011 0.00002 0.00001 0.00005 -0.00002 -0.00018 0.00017 -0.00007 0.00007 0.00004 -0.00004 -0.00019 0.00004 -0.00009 0.00005 0.00011 0.00011 -0.00021 0.00035 -0.00011 0.00029 -0.00055 -0.00007 -0.00010 0.00005 -0.00001 -0.00004 -0.00007 0.00008 0.00000 0.00001 0.00005 -0.00005 0.00026 0.00015 -0.00044 0.00006 -0.00009 0.00003 0.00000 0.00002 -0.00002 -0.00062 0.00039 0.00040 -0.00077 0.00028 0.00014 -0.00001 -0.00003 -0.00002 -0.00002 0.00009 -0.00002 0.00010 0.00008 -0.00014 -0.00009 -0.00004 0.00030 0.00015 0.00035 0.00015 0.00000 0.00021 0.00031 0.00016 0.00036 -0.00151 -0.00097 -0.00141 -0.00087 -0.00154 -0.00100 -0.00038 0.00011 0.00013 -0.00062 -0.00013 -0.00011 -0.00053 -0.00004 -0.00002 0.00060 0.00047 0.00069 0.00073 0.00060 0.00083 0.00052 0.00039 0.00062 -0.00093 -0.00089 -0.00086 -0.00082 -0.00109 -0.00105 0.00023 0.00015 0.00019 0.00011 -0.00004 -0.00007 0.00001 -0.00003 0.00133 0.00142 0.00079 0.00088 -0.00233 -0.00312 -0.00254 -0.00334 -0.00306 -0.00385 -0.00013 -0.00008 -0.00022 -0.00016 -0.00011 -0.00010 -0.00008 -0.00006 0.00004 0.00001 -0.00001 -0.00004 0.00384 0.00288 0.00369 0.00462 0.00365 0.00446 0.00009 0.00012 0.00007 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">0.00023 0.00012 0.00000 0.00020 0.00004 -0.00017 0.00002 0.00005 0.00004 -0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00019 -0.00022 0.00003 0.00000 0.00002 -0.00005 0.00000 -0.00003 0.00000 -0.00014 0.00002 -0.00002 0.00006 -0.00002 -0.00007 0.00000 0.00000 0.00000 0.00006 -0.00005 0.00005 -0.00033 0.00032 0.00012 -0.00013 -0.00019 0.00009 -0.00003 0.00003 0.00002 0.00009 -0.00019 0.00012 -0.00004 -0.00002 0.00001 0.00013 0.00001 0.00001 -0.00002 -0.00007 -0.00003 0.00009 -0.00020 0.00019 0.00018 -0.00055 0.00023 0.00017 -0.00009 -0.00001 0.00010 0.00002 -0.00004 0.00002 0.00001 -0.00009 0.00008 -0.00020 0.00000 0.00025 -0.00005 0.00005 0.00001 -0.00001 -0.00002 0.00003 -0.00029 -0.00001 -0.00008 -0.00004 0.00017 0.00026 0.00000 0.00005 0.00003 -0.00001 -0.00005 -0.00001 0.00001 0.00001 -0.00010 -0.00012 -0.00015 0.00029 0.00032 0.00017 0.00072 0.00075 0.00060 0.00037 0.00040 0.00025 0.00052 0.00009 0.00024 -0.00019 0.00016 -0.00027 -0.00079 -0.00007 -0.00050 -0.00056 0.00016 -0.00026 -0.00032 0.00040 -0.00003 -0.00046 -0.00039 -0.00059 -0.00045 -0.00038 -0.00058 -0.00031 -0.00024 -0.00044 0.00032 0.00035 0.00032 0.00035 0.00047 0.00050 0.00009 0.00016 0.00006 0.00014 -0.00016 -0.00014 -0.00013 -0.00011 -0.00074 -0.00082 -0.00031 -0.00038 0.00098 0.00316 0.00067 0.00285 0.00071 0.00289 -0.00003 -0.00006 0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00009 -0.00005 -0.00005 -0.00001 0.00241 0.00216 0.00242 0.00025 -0.00001 0.00026 0.00009 0.00005 0.00009 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">-0.00005 0.00000 0.00002 -0.00004 0.00003 0.00004 0.00035 0.00002 0.00004 0.00000 0.00004 0.00003 0.00001 0.00001 0.00000 0.00006 -0.00004 -0.00031 0.00008 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00023 -0.00002 -0.00001 0.00016 0.00013 -0.00019 -0.00002 0.00000 -0.00002 0.00007 -0.00022 0.00009 -0.00028 0.00029 0.00016 -0.00005 -0.00005 0.00011 -0.00003 0.00008 -0.00002 -0.00009 0.00001 0.00005 0.00002 0.00001 -0.00003 -0.00006 0.00006 -0.00010 0.00003 0.00001 0.00005 -0.00006 0.00020 0.00011 0.00053 -0.00109 0.00020 0.00004 -0.00001 -0.00003 0.00004 -0.00005 0.00004 0.00001 0.00003 -0.00005 0.00002 0.00007 0.00016 -0.00019 0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00001 -0.00088 0.00044 0.00035 -0.00075 0.00043 0.00045 0.00000 0.00002 0.00001 -0.00004 0.00004 -0.00004 0.00011 0.00009 -0.00024 -0.00021 -0.00019 0.00061 0.00047 0.00053 0.00089 0.00075 0.00081 0.00069 0.00056 0.00062 -0.00100 -0.00089 -0.00118 -0.00107 -0.00136 -0.00125 -0.00117 0.00003 -0.00039 -0.00116 0.00005 -0.00037 -0.00085 0.00036 -0.00006 0.00013 0.00007 0.00010 0.00028 0.00022 0.00026 0.00021 0.00015 0.00019 -0.00061 -0.00054 -0.00054 -0.00047 -0.00062 -0.00055 0.00032 0.00031 0.00025 0.00024 -0.00020 -0.00021 -0.00013 -0.00014 0.00059 0.00060 0.00048 0.00049 -0.00136 0.00004 -0.00191 -0.00051 -0.00232 -0.00093 -0.00016 -0.00014 -0.00017 -0.00015 -0.00009 -0.00007 -0.00008 -0.00006 -0.00004 -0.00004 -0.00006 -0.00005 0.00629 0.00503 0.00608 0.00490 0.00364 0.00469 0.00018 0.00017 0.00016 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">2.40409 2.64033 2.77366 2.38480 2.92601 2.90721 2.90638 2.10573 2.91461 2.09550 2.08766 2.87518 2.08908 2.09863 2.70713 2.65817 2.81389 2.88616 2.09713 2.09894 2.68305 2.67800 2.06943 2.65337 2.06965 2.88043 2.68711 2.06672 2.08871 2.08082 2.09277 2.09135 2.07771 2.09126 2.05922 1.94806 1.98006 1.85935 1.94108 1.85642 1.87083 1.93107 1.91262 1.90084 1.91683 1.91950 1.88225 1.95066 1.93472 1.89468 1.91981 1.90423 1.85694 2.09762 2.10691 2.07863 2.11101 2.11986 2.05208 1.98750 1.93503 1.90282 1.89873 1.89936 1.83383 2.12580 2.08352 2.07386 2.10913 2.11061 2.06344 2.12222 2.05291 2.10805 2.13084 2.11939 2.03260 2.00987 2.17138 2.10194 2.07091 2.09547 2.11680 1.94217 1.92688 1.91029 1.91937 1.86632 1.89733 1.94087 1.83217 1.94065 1.91638 1.91597 1.91622 3.13802 0.00043 -1.06761 -3.13894 1.07321 0.97931 -1.13684 3.09112 -3.09436 1.07267 -0.98255 -1.04015 3.12688 1.07166 2.64432 -0.52028 0.41371 -2.75089 -1.61761 1.50097 1.39044 -0.75758 -2.76821 -2.67956 1.45561 -0.55502 -0.65709 -2.80511 1.46745 -0.95375 -3.10225 1.14733 1.15992 -0.98858 -3.02220 -3.05445 1.08024 -0.95337 0.47472 -2.67451 2.63166 -0.51757 -1.62076 1.51320 -0.00912 3.12772 3.13999 -0.00636 -3.12624 0.01805 0.00779 -3.13110 -3.13087 0.01545 0.03385 -3.10301 0.04962 -3.11990 2.21731 -0.95221 -2.07683 1.03683 0.00073 -3.13906 3.13771 -0.00208 -3.14134 -0.00358 -0.00238 3.13538 0.00350 -3.13976 -3.13995 -0.00003 -2.34305 -0.20665 1.88118 0.82627 2.96267 -1.23269 3.13527 -0.00463 -0.00212 3.14116</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">0.000091 0.000020 0.008152 0.001319</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">-2.676140e-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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 14 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">8 14 17 13 5 8 9 18 6 19 20 7 21 22 10 11 10 13 23 24 12 14 25 15 26 16 15 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2722 1.3972 1.4677 1.262 1.5484 1.5384 1.5378 1.1143 1.5423 1.1089 1.1047 1.5215 1.1055 1.1105 1.4325 1.4066 1.4891 1.5275 1.1097 1.1107 1.4198 1.4171 1.0951 1.4041 1.0952 1.5244 1.422 1.0937 1.1052 1.1011 1.1076 1.1067 1.0995 1.1067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">14 5 5 5 8 8 9 4 4 4 6 6 19 5 5 5 7 7 21 6 6 10 1 1 4 4 4 4 13 13 23 7 7 8 7 7 14 10 10 15 3 3 9 2 2 11 12 12 14 13 13 13 28 28 29 2 2 2 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">17 8 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 10 11 11 4 10 10 13 23 24 23 24 24 8 12 12 14 25 25 15 26 26 9 16 16 11 15 15 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">117.9807 111.6282 113.4439 106.5488 111.199 106.3562 107.1938 110.6453 109.5788 108.9116 109.8217 109.9803 107.8501 111.7641 110.8488 108.5557 109.9964 109.1064 106.3985 120.1815 120.7225 119.0945 120.9513 121.4562 117.5789 113.8635 110.8628 108.9928 108.8514 108.8138 105.0685 121.7998 119.3785 118.8212 120.847 120.9268 118.2259 121.593 117.6257 120.7813 122.0845 121.4233 116.4704 115.156 124.4135 120.4301 118.6552 120.0618 121.2828 111.3289 110.3768 109.4319 110.0144 106.9078 108.683 111.2039 104.9746 111.1906 109.8027 109.7745 109.7934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">17 17 14 14 14 8 8 8 9 9 9 18 18 18 5 5 9 9 18 18 5 5 5 8 8 8 18 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 6 6 11 11 6 6 10 10 1 1 4 4 4 4 23 23 24 24 7 7 8 8 7 7 25 25 10 10 26 26 3 3 3 9 9 9 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">14 14 17 17 17 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">11 15 31 32 33 6 19 20 6 19 20 6 19 20 1 10 1 10 1 10 13 23 24 13 23 24 13 23 24 7 21 22 7 21 22 7 21 22 10 11 10 11 10 11 8 12 8 12 14 25 14 25 7 12 7 12 3 16 3 16 3 16 15 26 15 26 2 15 2 15 14 27 14 27 28 29 30 28 29 30 12 27 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">179.7892 0.0198 -61.1556 -179.8361 61.5013 56.0759 -65.1631 177.0779 -177.3447 61.4163 -56.3427 -59.6357 179.1253 61.3662 151.566 -29.7585 23.7716 -157.5529 -92.6046 86.0709 79.7335 -43.4079 -158.5846 -153.4612 83.3974 -31.7792 -37.6 -160.7414 84.0819 -54.6529 -177.7496 65.7309 66.4424 -56.6544 -173.1738 -175.0189 61.8843 -54.6351 27.2346 -153.2071 150.8138 -29.6278 -92.8269 86.7315 -0.5409 179.1874 179.8935 -0.3782 -179.1094 1.0463 0.4538 -179.3906 -179.4197 0.8505 1.9119 -177.8179 2.9206 -178.7596 127.1519 -54.5284 -118.8605 59.4593 0.0507 -179.8468 179.7872 -0.1103 -179.9803 -0.201 -0.1319 179.6475 0.203 -179.8929 -179.9027 0.0014 -134.6069 -12.1286 107.4352 47.0614 169.5397 -70.8966 179.6274 -0.2754 -0.1305</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.982765"
                                 y3="-2.217197"
                                 z3="-0.226963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.61117"
                                 y3="0.781973"
                                 z3="0.097731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.265127"
                                 y3="1.288937"
                                 z3="0.569407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.810597"
                                 y3="0.0128"
                                 z3="0.052742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.388199"
                                 y3="1.348459"
                                 z3="-0.575102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.080058"
                                 y3="1.852747"
                                 z3="0.04085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.006756"
                                 y3="0.817719"
                                 z3="0.008438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.707554"
                                 y3="-1.037644"
                                 z3="-0.101333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.125245"
                                 y3="-0.507968"
                                 z3="-0.540175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.689582"
                                 y3="-0.559501"
                                 z3="-0.049004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.341131"
                                 y3="1.221012"
                                 z3="0.0575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.723135"
                                 y3="-1.513136"
                                 z3="-0.066614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.337562"
                                 y3="0.261604"
                                 z3="-0.067481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.353204"
                                 y3="0.241245"
                                 z3="0.044489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.060808"
                                 y3="-1.13139"
                                 z3="-0.018339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.661572"
                                 y3="-0.341024"
                                 z3="-0.447517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.746469"
                                 y3="-0.120228"
                                 z3="0.089838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.955493"
                                 y3="0.169341"
                                 z3="1.157276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.27685"
                                 y3="1.242763"
                                 z3="-1.671048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.195665"
                                 y3="2.095558"
                                 z3="-0.413035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.241912"
                                 y3="2.77954"
                                 z3="-0.478421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.250169"
                                 y3="2.157981"
                                 z3="1.098481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.083605"
                                 y3="-0.493902"
                                 z3="-1.648934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.232738"
                                 y3="-1.590998"
                                 z3="-0.288011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.620851"
                                 y3="2.270715"
                                 z3="0.10439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.4555"
                                 y3="-2.575246"
                                 z3="-0.11867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.843098"
                                 y3="-1.881132"
                                 z3="-0.030385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.716286"
                                 y3="-0.608926"
                                 z3="-1.508936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.487759"
                                 y3="0.355231"
                                 z3="-0.237475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.862378"
                                 y3="-1.254944"
                                 z3="0.12863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.768075"
                                 y3="-0.694143"
                                 z3="-0.841002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.589339"
                                 y3="0.582026"
                                 z3="0.13978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.722193"
                                 y3="-0.767774"
                                 z3="0.970994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16O3/c1-9(15)7-11-4-3-10-8-12(17-2)5-6-13(10)14(11)16/h5-6,8,11H,3-4,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,6,5,15,12,9,11,13,7,4,14,10,8,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1/rA:33O1OO1CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s7;s10;s3s9;s2s11;s12s14;s13;s2;s4;s5;s5;s6;s6;s9;s9;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.355514 0.000000 4.868376 8.903266 0.000000 2.395084 6.467824 2.814282 0.000000 3.605479 6.063501 3.096798 1.535120 0.000000 4.177445 4.812215 4.255826 2.525928 1.531318 0.000000 3.636526 3.605697 5.322545 2.930416 2.521510 1.501166 0.000000 1.217731 5.624896 4.303394 1.530972 2.526108 2.961136 2.528494 0.000000 2.758584 7.869116 2.399869 1.533313 2.542611 3.896630 4.373998 2.513637 0.000000 2.361434 4.147281 5.324312 2.566861 2.869541 2.533646 1.414438 1.477616 3.846662 0.000000 4.790666 2.312456 6.626410 4.323962 3.784750 2.502303 1.394851 3.797530 5.764361 2.430881 0.000000 2.800591 3.692598 6.641944 3.850972 4.257662 3.819977 2.439614 2.477004 4.974074 1.406400 2.805867 0.000000 4.174273 8.965371 1.210903 2.542029 3.183972 4.546406 5.373710 3.855665 1.511752 5.093793 6.748409 6.315200 0.000000 4.991818 1.370292 7.707929 5.168858 4.908230 3.792656 2.416493 4.259880 6.547782 2.782951 1.408689 2.397357 7.691608 0.000000 4.192014 2.465371 7.737748 5.004479 5.123797 4.332853 2.831761 3.770441 6.239248 2.439408 2.461195 1.391916 7.528527 1.404838 0.000000 5.045781 10.348316 2.375072 3.899418 4.596993 6.017012 6.783596 5.014720 2.543504 6.367394 8.169348 7.486844 1.503526 9.046949 8.768625 0.000000 7.055511 1.450149 10.121649 7.558328 7.314552 6.151703 4.832313 6.521703 8.902503 5.077829 3.660095 4.260503 10.092484 2.420834 2.871746 11.422824 0.000000 2.925386 6.679747 2.633153 1.124942 2.171008 2.756360 3.242706 2.144356 2.169886 2.997123 4.558124 4.226220 2.680074 5.424549 5.313873 4.070731 7.780970 0.000000 3.760743 6.165200 3.735180 2.183838 1.106647 2.176002 2.866390 2.826369 2.785767 3.121864 4.009755 4.378253 3.591943 5.038205 5.213763 4.819875 7.367868 3.100356 0.000000 4.483927 6.951215 2.428683 2.168665 1.111946 2.177329 3.473617 3.482612 2.767423 3.937830 4.644217 5.338509 2.840866 5.868369 6.180573 4.236819 8.260755 2.496772 1.775972 0.000000 5.150771 4.838661 4.861403 3.485653 2.171313 1.110069 2.161194 3.951528 4.706301 3.396175 2.668884 4.559679 5.242180 4.049261 4.842853 6.677574 6.247537 3.783812 2.467930 2.532566 0.000000 4.629868 5.150487 4.141865 2.851369 2.179752 1.113862 2.136435 3.443947 4.249534 3.095894 2.945571 4.327641 4.654299 4.215338 4.798939 6.157793 6.493633 2.620358 3.092247 2.464454 1.764964 0.000000 3.066802 7.993013 3.081484 2.184719 2.724300 4.169344 4.604160 2.887273 1.109630 4.098905 5.939748 5.162105 2.155039 6.696315 6.388978 2.848278 9.007395 3.096343 2.506164 3.003529 4.810882 4.754906 0.000000 2.336286 8.204065 3.177266 2.170430 3.482119 4.680483 4.884988 2.591834 1.117182 4.062721 6.252583 4.961427 2.168272 6.844144 6.316066 2.736259 9.106706 2.611322 3.710592 3.831690 5.586685 4.987276 1.754415 0.000000 5.765171 2.485511 6.971142 4.973789 4.169502 2.733797 2.173869 4.697429 6.415151 3.429789 1.087345 3.892642 7.244693 2.158397 3.432629 8.701972 3.935265 5.144635 4.404650 4.847395 2.501584 3.040342 6.577087 7.023625 0.000000 2.466792 4.612592 6.937646 4.170702 4.867280 4.689404 3.424871 2.653926 5.043266 2.157478 3.902173 1.096547 6.450574 3.400077 2.161435 7.466767 4.948030 4.560227 4.944978 5.935829 5.502359 5.176312 5.222755 4.793433 4.989102 0.000000 4.841543 2.774613 8.726534 5.963066 6.171989 5.416464 3.915372 4.628708 7.120623 3.419315 3.447742 2.151970 8.456707 2.179469 1.083622 9.637670 2.595777 6.264075 6.218067 7.240659 5.906872 5.860342 7.247298 7.086466 4.330114 2.488014 0.000000 5.161028 10.543829 3.166584 4.252033 4.841047 6.342613 7.038255 5.220397 2.768065 6.570311 8.409778 7.631702 2.176349 9.240756 8.918084 1.096073 11.584026 4.675249 4.812860 4.572746 6.931363 6.658291 2.638909 2.936517 8.966772 7.565300 9.756354 0.000000 6.076385 11.112187 2.542235 4.698652 5.206343 6.586247 7.512797 5.947218 3.484715 7.237850 8.876141 8.422516 2.158937 9.845661 9.666085 1.100670 12.247838 4.745663 5.476899 4.634828 7.157080 6.628892 3.781733 3.792825 9.314114 8.467418 10.572172 1.772395 0.000000 4.986281 10.669826 3.035923 4.246159 5.224100 6.565110 7.176028 5.164524 2.914991 6.591159 8.569304 7.592417 2.159500 9.336627 8.925251 1.098871 11.664237 4.283743 5.523083 4.996404 7.342202 6.639696 3.385336 2.683566 9.186731 7.440141 9.726955 1.766438 1.765729 0.000000 6.947703 2.097276 10.324098 7.663864 7.446824 6.439330 5.067291 6.526781 8.900354 5.141642 4.027291 4.199043 10.180161 2.736905 2.863085 11.441868 1.093759 8.024476 7.353336 8.449068 6.537310 6.936531 8.890731 9.062272 4.425965 4.760107 2.402411 11.504084 12.315474 11.684268 0.000000 8.081269 1.988693 10.885942 8.419651 8.046091 6.790094 5.589100 7.478376 9.799162 6.012142 4.296783 5.302098 10.933563 3.255423 3.925726 12.299665 1.098219 8.615089 8.098926 8.931555 6.745448 7.083898 9.895603 10.068676 4.312983 6.032534 3.692959 12.472571 13.084504 12.586494 1.806935 0.000000 6.963648 2.097302 10.204798 7.628591 7.578029 6.434160 5.067114 6.524137 8.979326 5.139158 4.027570 4.198173 10.165467 2.736538 2.862511 11.479738 1.093774 7.736908 7.746564 8.532683 6.687131 6.651722 9.191360 9.080395 4.427385 4.760146 2.402774 11.705302 12.320895 11.625369 1.814072 1.806881 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5027353 0.2016113 0.1809239</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-9.97284 -9.95632 -9.92042 -9.91058 -9.90966 -9.90523 -9.90342 -9.90081 -9.90005 -9.89805 -9.89224 -9.89206 -0.99363 -0.98026 -0.96796 -0.79742 -0.75144 -0.71346 -0.70472 -0.68341 -0.65761 -0.64941 -0.60711 -0.57233 -0.54793 -0.53155 -0.48801 -0.47869 -0.47227 -0.45621 -0.43582 -0.43115 -0.42028 -0.40686 -0.40314 -0.39798 -0.38679 -0.38411 -0.38131 -0.36814 -0.36038 -0.35545 -0.34723 -0.34534 -0.33834 -0.33189 -0.32628 -0.31558 -0.29614 -0.29326 -0.28465 -0.27952 -0.27889 -0.22855 -0.20264 -0.20001 -0.19363</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.07667 -0.05204 -0.04057 0.01124 0.04294 0.07912 0.08527 0.09555 0.09856 0.10699 0.11009 0.11791 0.13241 0.13654 0.14553 0.14747 0.15303 0.16585 0.16862 0.17264 0.17464 0.18012 0.18301 0.18685 0.19648 0.19923 0.20529 0.21645 0.21845 0.22679 0.22880 0.23892 0.24753 0.25794 0.26469 0.27029 0.27177 0.27662 0.28106 0.29441 0.30441 0.30670 0.31955 0.32349 0.32720 0.33890 0.35628 0.35825 0.36498 0.36920 0.38047 0.38584 0.38794 0.39362 0.39677 0.42163 0.42463 0.43147 0.43701 0.44640 0.45307 0.46022 0.46906 0.47635 0.49399 0.50850 0.52483 0.53071 0.54085 0.55111 0.56942 0.57898 0.59614 0.61155 0.63695 0.64471 0.65506 0.67135 0.70112 0.71989 0.72659 0.74696 0.77942 0.79712 0.80018 0.81409 0.83748 0.84526 0.85523 0.87179 0.88917 0.89838 0.90168 0.92230 0.94525 0.97254 0.98906 1.00661 1.01384 1.03529 1.04831 1.05351 1.06864 1.08100 1.08354 1.10455 1.12021 1.14884 1.16416 1.18073 1.19225 1.20847 1.23412 1.26192 1.27536 1.33344 1.36768 1.45113 1.46107 1.51772 1.63843 1.69992 1.78449 22.31058 22.44412 22.51005 22.51130 22.56911 22.59502 22.61207 22.63320 22.65960 22.69908 22.70771 22.72313 22.74825 22.80948 41.53162 41.55468 41.56819</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a25"
                                 x3="-2.639566"
                                 y3="2.306315"
                                 z3="0.044348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.464695"
                                 y3="-2.55598"
                                 z3="-0.020065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.879509"
                                 y3="-1.863509"
                                 z3="0.019006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.722341"
                                 y3="-0.388732"
                                 z3="-1.625621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.549274"
                                 y3="0.34219"
                                 z3="-0.194281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.944527"
                                 y3="-1.346621"
                                 z3="-0.144661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.80869"
                                 y3="-0.771598"
                                 z3="-0.862594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.718818"
                                 y3="0.485546"
                                 z3="0.059009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.799375"
                                 y3="-0.788072"
                                 z3="0.947886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16O3/c1-9(15)7-11-4-3-10-8-12(17-2)5-6-13(10)14(11)16/h5-6,8,11H,3-4,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,6,5,15,12,9,11,13,7,4,14,10,8,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1/rA:33O1OO1CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s7;s10;s3s9;s2s11;s12s14;s13;s2;s4;s5;s5;s6;s6;s9;s9;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.464040 0.000000 4.801843 9.075186 0.000000 2.449167 6.573416 2.840689 0.000000 3.696018 6.147066 3.342105 1.548364 0.000000 4.254713 4.918343 4.408083 2.541687 1.542322 0.000000 3.709203 3.684799 5.424441 2.960110 2.536492 1.521468 0.000000 1.272211 5.712763 4.271639 1.538409 2.553444 2.982562 2.552974 0.000000 2.817583 7.977657 2.444095 1.537804 2.580097 3.931055 4.417433 2.538209 0.000000 2.411022 4.223715 5.350471 2.589433 2.889109 2.560975 1.432550 1.489068 3.878871 0.000000 4.858215 2.375660 6.758018 4.366630 3.809606 2.545605 1.406611 3.826261 5.816084 2.447527 0.000000 2.841906 3.742988 6.650596 3.889006 4.286621 3.858708 2.462443 2.504306 5.017686 1.419799 2.813060 0.000000 4.179106 9.117162 1.262002 2.568760 3.308262 4.636419 5.454833 3.866342 1.527458 5.137944 6.848087 6.359383 0.000000 5.078123 1.397200 7.821359 5.237777 4.952830 3.852837 2.455804 4.318531 6.622730 2.830055 1.417127 2.430709 7.798800 0.000000 4.245974 2.493961 7.782859 5.054071 5.156135 4.380023 2.858634 3.808999 6.293202 2.464969 2.464039 1.404098 7.595206 1.421965 0.000000 5.146375 10.509407 2.433584 3.959879 4.667413 6.084469 6.872607 5.093210 2.594724 6.453522 8.269501 7.588345 1.524382 9.173700 8.879142 0.000000 7.134609 1.467747 10.258720 7.652665 7.393058 6.258835 4.909229 6.594178 8.994705 5.141805 3.725217 4.294586 10.220858 2.455760 2.892088 11.570676 0.000000 2.953338 6.807787 2.465135 1.114290 2.149867 2.733367 3.264527 2.138651 2.149316 3.025153 4.607569 4.284329 2.627569 5.511679 5.387702 4.112230 7.906388 0.000000 3.852353 6.180487 4.082074 2.185818 1.108893 2.183640 2.840652 2.840189 2.842796 3.098376 3.979653 4.354645 3.773381 5.019345 5.184370 4.919684 7.374036 3.077311 0.000000 4.558429 7.040925 2.783292 2.174078 1.104720 2.182557 3.488190 3.498654 2.791028 3.954265 4.675006 5.365265 2.987835 5.915108 6.213233 4.292652 8.346898 2.471541 1.789149 0.000000 5.251141 4.915795 5.099217 3.509558 2.194199 1.105490 2.165020 3.987775 4.762244 3.423713 2.685519 4.594335 5.373979 4.081830 4.875961 6.758746 6.335162 3.754944 2.512984 2.546647 0.000000 4.620876 5.308596 4.162305 2.813446 2.168452 1.110542 2.157381 3.396979 4.219268 3.090274 3.032701 4.344425 4.660718 4.307168 4.851015 6.167940 6.647626 2.541200 3.088444 2.467490 1.774432 0.000000 3.257157 8.138270 3.183940 2.193578 2.729557 4.203697 4.679715 2.997853 1.109710 4.195225 6.018833 5.284485 2.158696 6.816040 6.510169 2.807756 9.147812 3.067731 2.551208 2.945101 4.864954 4.722105 0.000000 2.324408 8.269255 3.141182 2.170326 3.496509 4.694655 4.895743 2.574698 1.110717 4.053658 6.267421 4.959787 2.158955 6.879321 6.325943 2.844162 9.149159 2.640573 3.711793 3.851942 5.615483 4.950500 1.762391 0.000000 5.840463 2.546696 7.142610 5.017165 4.190615 2.771409 2.182012 4.729170 6.468676 3.450924 1.095111 3.907677 7.360103 2.162284 3.442496 8.799726 4.012239 5.191286 4.375199 4.876927 2.502293 3.152862 6.640427 7.045057 0.000000 2.475999 4.660258 6.890192 4.193855 4.887257 4.717416 3.441155 2.666520 5.071843 2.158091 3.907823 1.095204 6.460894 3.434283 2.178281 7.556718 4.976789 4.606667 4.919286 5.951498 5.533145 5.168432 5.348221 4.776301 5.002638 0.000000 4.890522 2.788050 8.760296 6.019877 6.212623 5.473632 3.952273 4.673423 7.179408 3.451831 3.461511 2.169352 8.521585 2.198447 1.093668 9.754688 2.591087 6.350340 6.195086 7.281403 5.951336 5.922259 7.380860 7.098924 4.350349 2.512444 0.000000 5.324104 10.618339 3.233499 4.247831 4.781063 6.291629 7.041921 5.293414 2.794488 6.617060 8.413089 7.717975 2.184216 9.295192 8.993220 1.105211 11.662830 4.656917 4.781222 4.456433 6.875132 6.555309 2.555292 3.080726 8.942794 7.676474 9.852680 0.000000 6.138393 11.256193 2.575754 4.731182 5.278106 6.636490 7.580206 5.991916 3.522990 7.296470 8.959279 8.494398 2.169076 9.950565 9.750051 1.101055 12.378286 4.725586 5.610637 4.703295 7.234525 6.606471 3.761527 3.872667 9.399442 8.523698 10.661619 1.807428 0.000000 5.035903 10.855999 3.071038 4.340197 5.323162 6.684383 7.297013 5.238246 2.941017 6.685675 8.703203 7.688832 2.161891 9.485500 9.039403 1.107550 11.824583 4.430201 5.596676 5.106152 7.466595 6.734958 3.286231 2.757187 9.330933 7.508304 9.838986 1.777684 1.794509 0.000000 7.011329 2.134036 10.458229 7.736224 7.512138 6.545416 5.142779 6.585042 8.968565 5.194428 4.094827 4.219546 10.288427 2.779751 2.877107 11.560335 1.106706 8.126139 7.347171 8.518318 6.639514 7.078971 9.016716 9.069036 4.509927 4.771181 2.385628 11.562589 12.426039 11.789155 0.000000 8.189388 2.048677 11.101791 8.564267 8.184013 6.963636 5.720360 7.588545 9.938294 6.115013 4.423733 5.357751 11.123106 3.326723 3.962684 12.496806 1.099473 8.792676 8.161282 9.084133 6.904817 7.318795 10.074546 10.150798 4.467181 6.071486 3.685285 12.585101 13.271284 12.796820 1.805020 0.000000 7.024000 2.133833 10.298834 7.731640 7.666831 6.544393 5.147007 6.593098 9.076761 5.202071 4.098222 4.227699 10.283826 2.781948 2.881923 11.639884 1.106657 7.877912 7.762208 8.632725 6.773725 6.803630 9.341435 9.132826 4.513979 4.780364 2.388569 11.812381 12.452757 11.807830 1.810578 1.804877 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4675208 0.1956114 0.1770532</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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9045 NPrTT= 46158 LenC2= 7900 LenP2D= 25995.</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= 202 RedAO= T EigKep= 4.75D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33.</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">-767.426307696707</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.448419582361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022111885654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.670518887466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222099305105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.717460503316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046941615849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.759272488591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041811985275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.760694668832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001422180241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.760925458289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230789458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.760949151473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023693184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.760953839297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004687824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.760959281181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005441884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.760959329660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.760959515452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.760959622713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.760959636400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.760959637630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.760959637664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.760959637667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.760959637703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-767.760959638</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.648914652126e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.108898587172e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.417575758631e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   939524096 MDV=   729183889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183889 LenY=   729142644</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=  20503 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">-1.06122618e+00 -1.41055217e-01 -4.23939755e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015857224 -0.075259796 -0.008071244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009458469 0.007888141 0.000501925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005174394 0.063713392 0.042379836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004069507 0.001916675 0.000834039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006557638 0.011349974 0.002764694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004620999 0.013091903 0.001153622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000349652 0.009402919 0.000882803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010313251 0.062525599 0.009830606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006985105 -0.011979799 0.003167678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001793034 -0.003485758 -0.001986396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003721011 -0.007629773 -0.000624342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001478428 -0.011256334 -0.000528782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005602546 -0.055157677 -0.037742922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003168549 0.012196348 0.000747254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001949196 -0.003843031 -0.000099288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018122986 0.000739381 -0.001105822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004643575 0.012516653 0.000591896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001049662 0.000691923 -0.007157981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001678365 -0.002825052 -0.001258712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003730609 -0.003471692 0.000145360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001414101 -0.002395891 0.001026156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002148725 -0.001517369 -0.001589931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000688895 0.001490034 -0.000312245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001254181 0.005028471 -0.000792201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001702228 0.003906794 -0.000157366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001267252 0.001238325 0.000063940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005313580 -0.004285439 0.000021361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002823233 -0.003168188 -0.005755441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272465 0.002742949 0.001375619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001730407 -0.005387508 0.002182936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003007004 -0.006465513 -0.005128199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006043373 -0.005463622 -0.000081462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002712304 -0.006847041 0.004722609</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075259796</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015157234</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-767.772981838717</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774697265539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001715426821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774701158614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003893075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774701103662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774703226336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002122674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774749815855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046589519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774750110742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774749999795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000110947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774750142214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774750146421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774750146684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774750146774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774750146786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-767.774750147</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.640085749562e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.078546529039e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.402914637631e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   939524096 MDV=   729183889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183889 LenY=   729142644</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="202">-18.806623 -18.756436 -18.743904 -9.991955 -9.979412 -9.978941 -9.960945 -9.928627 -9.915774 -9.915174 -9.912033 -9.909826 -9.908472 -9.906178 -9.903460 -9.900375 -9.900100 -0.982395 -0.951150 -0.937468 -0.793467 -0.750160 -0.711702 -0.701084 -0.682203 -0.657627 -0.649168 -0.609534 -0.572748 -0.548337 -0.533532 -0.488953 -0.478154 -0.473012 -0.452756 -0.433183 -0.423906 -0.418826 -0.405604 -0.402743 -0.397700 -0.387673 -0.383062 -0.379422 -0.367010 -0.359005 -0.354623 -0.347433 -0.342717 -0.338474 -0.330216 -0.325856 -0.308836 -0.296932 -0.291194 -0.288126 -0.281939 -0.275519 -0.230373 -0.205428 -0.202005 -0.195433 -0.085722 -0.062924 -0.044916 0.002299 0.033467 0.075526 0.082082 0.089118 0.094546 0.102045 0.106316 0.115400 0.126687 0.136145 0.140936 0.142367 0.148711 0.159481 0.160006 0.164823 0.168136 0.172038 0.173884 0.177186 0.188123 0.194588 0.198435 0.208716 0.217948 0.221932 0.223936 0.230771 0.244658 0.251261 0.259373 0.264554 0.268119 0.270684 0.280277 0.287700 0.295996 0.301064 0.312721 0.313046 0.322803 0.333769 0.348534 0.352915 0.353666 0.364304 0.373973 0.379064 0.382316 0.386571 0.394741 0.411832 0.414421 0.420844 0.433721 0.438681 0.444910 0.454113 0.458932 0.465628 0.483031 0.495339 0.502534 0.514040 0.526549 0.546035 0.549092 0.566066 0.575914 0.606764 0.617942 0.630325 0.643538 0.658332 0.693040 0.708605 0.716878 0.745232 0.773403 0.786148 0.806277 0.812982 0.830625 0.836066 0.845149 0.865230 0.876592 0.885792 0.896632 0.918234 0.937724 0.973044 0.982436 1.004237 1.009933 1.029471 1.036971 1.044860 1.066679 1.076654 1.081648 1.101945 1.120006 1.151777 1.159047 1.162732 1.179742 1.194049 1.229581 1.261919 1.267666 1.320917 1.361944 1.427752 1.453054 1.496614 1.645871 1.700209 1.770282 22.302278 22.431211 22.502072 22.503123 22.563335 22.589234 22.606920 22.618015 22.652927 22.684586 22.697684 22.714504 22.733637 22.788754 41.526105 41.543796 41.564321</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">29.116361 29.117286 29.117183 15.957694 15.956695 15.954864 15.958238 15.954398 15.954100 15.953947 15.952346 15.956237 15.952900 15.956396 15.954903 15.954671 15.957316 2.545385 2.633441 2.602374 1.527428 1.456562 1.554232 1.657235 1.531306 1.592816 1.564846 1.574480 1.471741 1.581660 1.496847 1.414386 1.555271 1.504093 1.276737 1.395481 1.173547 1.073178 1.161037 1.386382 1.388292 1.387728 1.404008 1.234750 1.309276 1.417970 1.293760 1.842605 1.391551 1.377001 1.588934 1.379409 1.764882 1.778384 1.486233 1.559206 1.648445 1.721834 1.182056 1.773769 2.281669 2.336525 1.845292 2.016233 1.421363 1.819264 1.933423 1.036704 1.183641 1.383918 1.344422 1.426589 1.177696 1.242659 1.137022 1.240905 1.375186 1.272658 1.383822 1.178019 1.198744 1.722897 1.242444 1.299344 1.208745 1.438207 1.497088 1.564354 1.401841 1.486934 1.529694 1.137031 1.430443 1.495221 1.506712 1.617970 1.577849 1.353349 1.387176 1.491354 1.372595 1.935228 1.584779 1.566165 1.661065 1.804595 1.384803 1.772311 1.621424 1.918607 1.861515 1.959380 2.075582 2.170169 1.657535 1.844560 1.788273 1.805520 2.065089 2.122825 2.067212 1.980156 1.893011 1.905292 1.862476 2.018254 2.022875 2.958621 2.304558 2.148448 2.220759 2.328131 1.906967 2.050677 2.546178 2.163881 3.131800 2.417196 2.363526 2.227771 2.124949 2.602028 2.247316 2.531335 2.621003 2.552532 2.538460 2.490267 2.337908 2.693924 2.588076 2.742790 2.816134 2.946153 2.833646 2.806674 2.703729 2.970062 2.830137 2.983473 3.004007 2.881889 2.502507 2.637707 2.758220 2.772439 2.817968 2.834862 2.684369 2.976302 2.805459 2.671096 2.774033 2.903702 2.794668 2.690850 2.747843 2.783374 2.843890 2.875896 2.968342 3.102673 5.002037 5.152509 5.375439 57.411976 57.413726 57.396414 57.410050 57.404500 57.409898 57.414560 57.386550 57.402723 57.380245 57.394817 57.388102 57.398246 57.384289 105.845966 105.841775 105.843398</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.640085749562D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3247.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T16:08:36.000+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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.199008 -0.251195 -0.184937 -0.126399 -0.481820 -0.597060 0.439392 0.031671 -0.579873 0.087163 -0.564955 -0.357287 0.236499 0.340985 -0.397795 -0.805693 -0.538412 0.255543 0.210953 0.260494 0.230285 0.236062 0.242921 0.278774 0.269209 0.275469 0.252784 0.238666 0.251356 0.244975 0.227066 0.246844 0.227323</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="57">-9.97894 -9.96095 -9.92863 -9.91577 -9.91517 -9.91203 -9.90983 -9.90847 -9.90618 -9.90346 -9.90038 -9.90010 -0.98240 -0.95115 -0.93747 -0.79347 -0.75016 -0.71170 -0.70108 -0.68220 -0.65763 -0.64917 -0.60953 -0.57275 -0.54834 -0.53353 -0.48895 -0.47815 -0.47301 -0.45276 -0.43318 -0.42391 -0.41883 -0.40560 -0.40274 -0.39770 -0.38767 -0.38306 -0.37942 -0.36701 -0.35901 -0.35462 -0.34743 -0.34272 -0.33847 -0.33022 -0.32586 -0.30884 -0.29693 -0.29119 -0.28813 -0.28194 -0.27552 -0.23037 -0.20543 -0.20201 -0.19543</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.08572 -0.06292 -0.04492 0.00230 0.03347 0.07553 0.08208 0.08912 0.09455 0.10205 0.10632 0.11540 0.12669 0.13614 0.14094 0.14237 0.14871 0.15948 0.16001 0.16482 0.16814 0.17204 0.17388 0.17719 0.18812 0.19459 0.19844 0.20872 0.21795 0.22193 0.22394 0.23077 0.24466 0.25126 0.25937 0.26455 0.26812 0.27068 0.28028 0.28770 0.29600 0.30106 0.31272 0.31305 0.32280 0.33377 0.34853 0.35291 0.35367 0.36430 0.37397 0.37906 0.38232 0.38657 0.39474 0.41183 0.41442 0.42084 0.43372 0.43868 0.44491 0.45411 0.45893 0.46563 0.48303 0.49534 0.50253 0.51404 0.52655 0.54603 0.54909 0.56607 0.57591 0.60676 0.61794 0.63032 0.64354 0.65833 0.69304 0.70861 0.71688 0.74523 0.77340 0.78615 0.80628 0.81298 0.83063 0.83607 0.84515 0.86523 0.87659 0.88579 0.89663 0.91823 0.93772 0.97304 0.98244 1.00424 1.00993 1.02947 1.03697 1.04486 1.06668 1.07665 1.08165 1.10194 1.12001 1.15178 1.15905 1.16273 1.17974 1.19405 1.22958 1.26192 1.26767 1.32092 1.36194 1.42775 1.45305 1.49661 1.64587 1.70021 1.77028 22.30228 22.43121 22.50207 22.50312 22.56334 22.58923 22.60692 22.61801 22.65293 22.68459 22.69768 22.71450 22.73364 22.78875 41.52611 41.54380 41.56432</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">1.13253 0.85917 0.97351 0.86694 1.32490 1.06824 0.97533 0.44379 0.22794 0.36368 1.13233 0.85935 0.94639 0.89991 0.96249 1.16525 1.30075 0.15253 0.36403 0.47632 1.13255 0.85916 0.97662 0.86988 1.35109 1.00695 1.00659 0.45206 0.28545 0.28462 1.17427 0.81401 0.72052 0.60008 0.86004 0.86976 0.91259 0.02041 -0.00533 0.14681 1.17428 0.81420 0.72161 0.64339 0.88849 0.87680 0.89590 0.14316 0.14450 0.16938 1.17423 0.81416 0.72091 0.67469 0.87246 0.89457 0.91728 0.12623 0.18031 0.20926 1.17443 0.81377 0.75841 0.41753 0.92318 0.91284 0.73163 -0.14041 -0.22258 0.19963 1.17463 0.81361 0.78565 0.40654 0.93459 0.86388 0.65916 0.07884 0.07733 0.18815 1.17423 0.81412 0.72232 0.67429 0.85591 0.93079 0.90590 0.08070 0.20314 0.20366 1.17429 0.81380 0.74440 0.49985 0.90296 0.91177 0.81284 -0.03318 -0.18954 0.24388 1.17429 0.81400 0.74391 0.58130 0.91298 0.93252 0.79985 0.11333 0.23451 0.25124 1.17440 0.81394 0.75399 0.57599 0.91806 0.96357 0.72055 0.04978 0.17338 0.21495 1.17472 0.81392 0.79662 0.34438 0.93371 0.74573 0.74329 0.03914 0.09277 0.08620 1.17450 0.81395 0.78004 0.32111 0.78579 0.94498 0.78729 -0.05857 -0.08376 0.19912 1.17430 0.81409 0.74330 0.55244 0.93625 0.90186 0.80494 0.09270 0.07362 0.28495 1.17420 0.81427 0.72710 0.71678 0.88642 0.92955 0.92072 0.16602 0.22709 0.20804 1.17435 0.81431 0.74898 0.68910 0.79627 0.87128 0.96740 0.12955 0.15753 0.18688 0.50255 0.23121 0.51261 0.27855 0.51285 0.24399 0.51332 0.25486 0.50832 0.25756 0.50650 0.25937 0.49753 0.21392 0.51145 0.22681 0.51000 0.21133 0.51502 0.23811 0.50575 0.26311 0.50561 0.24083 0.50210 0.25526 0.51145 0.26278 0.51262 0.23891 0.51142 0.26225</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.236018 -0.259351 -0.224963 -0.113164 -0.471704 -0.584089 0.431570 0.017624 -0.565071 0.118925 -0.557923 -0.358625 0.229524 0.335538 -0.378456 -0.770206 -0.535645 0.266236 0.208836 0.243162 0.231819 0.234127 0.234127 0.288549 0.261742 0.278670 0.246866 0.231141 0.253556 0.242633 0.225770 0.248468 0.226332</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.08925924e+00 1.15208127e-02 -7.51413501e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7686 0.0293 -1.9099</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3636</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8836 -9.4633 -2.3419</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.9260 -10.9748 -7.9511 1.8836 -9.4633 -2.3419</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-111.9029 13.9580 12.4868 -21.8458 -82.7348 -35.6236 0.0548 -3.9867 3.8271 -9.4483</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5422.0875 -909.6193 -209.6054 -13.0463 -118.6753 22.9030 -22.2111 54.0828 -15.8443 -1295.8468 -1188.0598 -193.4477 -52.0040 16.9927 -7.2793</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">-767.7747501</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.972E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.494E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.0709979,-8.1595131,-5.9114848,1.4004203,-7.0357444,-1.7411708</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H16O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0892592 0.0115208 -0.7514135</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="0.99392518"
                        y3="-2.26521495"
                        z3="-0.05496039">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017291 -0.000018261 0.000006670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005304 -0.000011113 -0.000004027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006124 0.000006224 -0.000012978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009631 -0.000054855 -0.000053560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010980 -0.000012675 0.000012479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009062 0.000005544 0.000004630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000018156 -0.000015298 0.000003276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000031166 0.000061004 -0.000004514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009209 0.000024416 -0.000046051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000032598 -0.000028586 0.000005928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016960 0.000023497 0.000000910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011018 0.000010324 -0.000004593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000061592 0.000080279 0.000034869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000021757 -0.000014253 0.000004354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010405 -0.000011536 0.000001567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000020250 0.000071177 -0.000006530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004584 -0.000013662 0.000006183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000021772 0.000005431 0.000008075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001602 0.000011649 -0.000001163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000325 0.000012039 -0.000006728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002917 0.000001362 0.000001812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004114 -0.000000545 -0.000000908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000015723 -0.000052550 0.000039089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000059239 -0.000017326 0.000046048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001575 -0.000010613 0.000003587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009847 -0.000003649 0.000000957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007156 -0.000001296 -0.000001673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000031011 0.000000610 -0.000009121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000057952 -0.000002988 0.000043717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006655 -0.000023946 -0.000076504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000925 -0.000002661 0.000003533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002713 -0.000011270 0.000001747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000978 -0.000006469 -0.000001083</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.69481631"
                        y3="0.80246907"
                        z3="0.05157594"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.33546295"
                        y3="1.04231332"
                        z3="0.92078656"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.83348843"
                        y3="0.03397553"
                        z3="0.03034067"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.38910201"
                        y3="1.36539979"
                        z3="-0.62331082"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.10094369"
                        y3="1.89364261"
                        z3="0.0402883"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.01051718"
                        y3="0.85482546"
                        z3="0.02084197"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.71766701"
                        y3="-1.02378619"
                        z3="-0.02244493"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.15049457"
                        y3="-0.5180806"
                        z3="-0.54024701"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.69098035"
                        y3="-0.54142153"
                        z3="-0.00343745"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.36121029"
                        y3="1.24720639"
                        z3="0.03569486"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.74155437"
                        y3="-1.49647293"
                        z3="-0.0037959"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.39934883"
                        y3="0.15587044"
                        z3="0.02480245"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.39842855"
                        y3="0.2815838"
                        z3="0.03655294"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.09021974"
                        y3="-1.10645455"
                        z3="0.01805174"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.73804536"
                        y3="-0.32611912"
                        z3="-0.52229628"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.8170977"
                        y3="-0.14344731"
                        z3="0.04853357"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.0078351"
                        y3="0.25261261"
                        z3="1.10897108"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.21625541"
                        y3="1.2077046"
                        z3="-1.70723936"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.20114672"
                        y3="2.10639921"
                        z3="-0.51418036"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.24172593"
                        y3="2.82313577"
                        z3="-0.45035294"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.33007626"
                        y3="2.16116788"
                        z3="1.09348944"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.16754899"
                        y3="-0.43468607"
                        z3="-1.64668759"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2061191"
                        y3="-1.60766332"
                        z3="-0.3319023"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.63956603"
                        y3="2.30631528"
                        z3="0.04434794"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.46469462"
                        y3="-2.55598028"
                        z3="-0.02006461"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.87950939"
                        y3="-1.86350865"
                        z3="0.01900581"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.72234114"
                        y3="-0.3887321"
                        z3="-1.62562096"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.54927418"
                        y3="0.34218958"
                        z3="-0.19428137"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.94452666"
                        y3="-1.34662121"
                        z3="-0.14466088"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.80868976"
                        y3="-0.77159828"
                        z3="-0.86259367"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.71881759"
                        y3="0.48554593"
                        z3="0.05900905"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.79937479"
                        y3="-0.7880722"
                        z3="0.94788551"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16O3/c1-9(15)7-11-4-3-10-8-12(17-2)5-6-13(10)14(11)16/h5-6,8,11H,3-4,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,6,5,15,12,9,11,13,7,4,14,10,8,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1/rA:33O1OO1CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s7;s10;s3s9;s2s11;s12s14;s13;s2;s4;s5;s5;s6;s6;s9;s9;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290148</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H16O3)]</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="0.99393"
                        y3="-2.26521"
                        z3="-0.05496"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.69482"
                        y3="0.80247"
                        z3="0.05158"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.33546"
                        y3="1.04231"
                        z3="0.92079"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.83349"
                        y3="0.03398"
                        z3="0.03034"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3891"
                        y3="1.3654"
                        z3="-0.62331"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.10094"
                        y3="1.89364"
                        z3="0.04029"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.01052"
                        y3="0.85483"
                        z3="0.02084"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.71767"
                        y3="-1.02379"
                        z3="-0.02245"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.1505"
                        y3="-0.51808"
                        z3="-0.54025"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.69098"
                        y3="-0.54142"
                        z3="-0.00344"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.36121"
                        y3="1.24721"
                        z3="0.0357"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.74155"
                        y3="-1.49647"
                        z3="-0.0038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.39935"
                        y3="0.15587"
                        z3="0.0248"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.39843"
                        y3="0.28158"
                        z3="0.03655"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.09022"
                        y3="-1.10645"
                        z3="0.01805"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.73805"
                        y3="-0.32612"
                        z3="-0.5223"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.8171"
                        y3="-0.14345"
                        z3="0.04853"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.00784"
                        y3="0.25261"
                        z3="1.10897"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.21626"
                        y3="1.20771"
                        z3="-1.70724"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.20115"
                        y3="2.1064"
                        z3="-0.51418"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.24173"
                        y3="2.82314"
                        z3="-0.45035"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.33008"
                        y3="2.16117"
                        z3="1.09349"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.16755"
                        y3="-0.43469"
                        z3="-1.64669"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.20612"
                        y3="-1.60766"
                        z3="-0.3319"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.63957"
                        y3="2.30632"
                        z3="0.04435"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.4647"
                        y3="-2.55598"
                        z3="-0.02007"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.87951"
                        y3="-1.86351"
                        z3="0.01901"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.72234"
                        y3="-0.38873"
                        z3="-1.62562"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.54927"
                        y3="0.34219"
                        z3="-0.19428"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.94453"
                        y3="-1.34662"
                        z3="-0.14466"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.80869"
                        y3="-0.7716"
                        z3="-0.86259"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.71882"
                        y3="0.48555"
                        z3="0.05901"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.79938"
                        y3="-0.78807"
                        z3="0.94789"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C14H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16O3/c1-9(15)7-11-4-3-10-8-12(17-2)5-6-13(10)14(11)16/h5-6,8,11H,3-4,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,6,5,15,12,9,11,13,7,4,14,10,8,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1/rA:33O1OO1CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s7;s10;s3s9;s2s11;s12s14;s13;s2;s4;s5;s5;s6;s6;s9;s9;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14178.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=000290148-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">000290148</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000128 0.000038 0.185945 0.030071</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">-2.206695e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1143.8485490281</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="0.993925"
                                 y3="-2.265215"
                                 z3="-0.05496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.694816"
                                 y3="0.802469"
                                 z3="0.051576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.335463"
                                 y3="1.042313"
                                 z3="0.920787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.833488"
                                 y3="0.033976"
                                 z3="0.030341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.389102"
                                 y3="1.3654"
                                 z3="-0.623311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.100944"
                                 y3="1.893643"
                                 z3="0.040288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.010517"
                                 y3="0.854825"
                                 z3="0.020842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.717667"
                                 y3="-1.023786"
                                 z3="-0.022445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.150495"
                                 y3="-0.518081"
                                 z3="-0.540247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.69098"
                                 y3="-0.541422"
                                 z3="-0.003437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.36121"
                                 y3="1.247206"
                                 z3="0.035695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.741554"
                                 y3="-1.496473"
                                 z3="-0.003796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.399349"
                                 y3="0.15587"
                                 z3="0.024802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.398429"
                                 y3="0.281584"
                                 z3="0.036553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.09022"
                                 y3="-1.106455"
                                 z3="0.018052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.738045"
                                 y3="-0.326119"
                                 z3="-0.522296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.817098"
                                 y3="-0.143447"
                                 z3="0.048534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.007835"
                                 y3="0.252613"
                                 z3="1.108971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.216255"
                                 y3="1.207705"
                                 z3="-1.707239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.201147"
                                 y3="2.106399"
                                 z3="-0.51418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.241726"
                                 y3="2.823136"
                                 z3="-0.450353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.330076"
                                 y3="2.161168"
                                 z3="1.093489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.167549"
                                 y3="-0.434686"
                                 z3="-1.646688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.206119"
                                 y3="-1.607663"
                                 z3="-0.331902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.639566"
                                 y3="2.306315"
                                 z3="0.044348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.464695"
                                 y3="-2.55598"
                                 z3="-0.020065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.879509"
                                 y3="-1.863509"
                                 z3="0.019006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.722341"
                                 y3="-0.388732"
                                 z3="-1.625621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.549274"
                                 y3="0.34219"
                                 z3="-0.194281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.944527"
                                 y3="-1.346621"
                                 z3="-0.144661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.80869"
                                 y3="-0.771598"
                                 z3="-0.862594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.718818"
                                 y3="0.485546"
                                 z3="0.059009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.799375"
                                 y3="-0.788072"
                                 z3="0.947886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16O3/c1-9(15)7-11-4-3-10-8-12(17-2)5-6-13(10)14(11)16/h5-6,8,11H,3-4,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,6,5,15,12,9,11,13,7,4,14,10,8,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1/rA:33O1OO1CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s7;s10;s3s9;s2s11;s12s14;s13;s2;s4;s5;s5;s6;s6;s9;s9;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.464040 0.000000 4.801843 9.075185 0.000000 2.449168 6.573415 2.840689 0.000000 3.696019 6.147066 3.342105 1.548364 0.000000 4.254714 4.918343 4.408083 2.541686 1.542321 0.000000 3.709203 3.684799 5.424441 2.960109 2.536492 1.521469 0.000000 1.272211 5.712763 4.271639 1.538409 2.553444 2.982562 2.552973 0.000000 2.817583 7.977657 2.444095 1.537805 2.580098 3.931055 4.417433 2.538210 0.000000 2.411021 4.223715 5.350471 2.589433 2.889110 2.560976 1.432550 1.489068 3.878871 0.000000 4.858215 2.375660 6.758017 4.366629 3.809606 2.545605 1.406611 3.826260 5.816085 2.447527 0.000000 2.841906 3.742988 6.650596 3.889006 4.286621 3.858708 2.462443 2.504306 5.017686 1.419799 2.813060 0.000000 4.179106 9.117162 1.262003 2.568761 3.308262 4.636419 5.454833 3.866342 1.527458 5.137943 6.848087 6.359382 0.000000 5.078123 1.397199 7.821359 5.237777 4.952831 3.852838 2.455805 4.318532 6.622731 2.830056 1.417127 2.430710 7.798800 0.000000 4.245974 2.493961 7.782860 5.054071 5.156136 4.380024 2.858635 3.809000 6.293203 2.464970 2.464039 1.404098 7.595206 1.421966 0.000000 5.146375 10.509407 2.433584 3.959879 4.667413 6.084468 6.872606 5.093210 2.594723 6.453521 8.269500 7.588344 1.524381 9.173700 8.879142 0.000000 7.134609 1.467748 10.258721 7.652665 7.393058 6.258836 4.909230 6.594178 8.994706 5.141806 3.725217 4.294587 10.220858 2.455759 2.892089 11.570676 0.000000 2.953338 6.807786 2.465135 1.114290 2.149867 2.733367 3.264526 2.138651 2.149316 3.025152 4.607569 4.284328 2.627569 5.511679 5.387702 4.112229 7.906388 0.000000 3.852354 6.180486 4.082075 2.185818 1.108893 2.183639 2.840652 2.840189 2.842797 3.098376 3.979653 4.354645 3.773382 5.019344 5.184370 4.919684 7.374036 3.077310 0.000000 4.558429 7.040925 2.783292 2.174078 1.104720 2.182556 3.488190 3.498653 2.791028 3.954265 4.675006 5.365265 2.987835 5.915108 6.213233 4.292652 8.346898 2.471540 1.789149 0.000000 5.251141 4.915795 5.099217 3.509557 2.194199 1.105490 2.165020 3.987775 4.762245 3.423713 2.685519 4.594336 5.373980 4.081830 4.875962 6.758746 6.335162 3.754944 2.512984 2.546648 0.000000 4.620876 5.308595 4.162306 2.813446 2.168452 1.110542 2.157381 3.396979 4.219269 3.090274 3.032701 4.344424 4.660718 4.307168 4.851015 6.167940 6.647626 2.541200 3.088443 2.467490 1.774432 0.000000 3.257158 8.138270 3.183940 2.193579 2.729557 4.203697 4.679715 2.997854 1.109710 4.195225 6.018833 5.284485 2.158696 6.816041 6.510169 2.807756 9.147813 3.067731 2.551208 2.945101 4.864954 4.722106 0.000000 2.324408 8.269254 3.141181 2.170326 3.496509 4.694655 4.895743 2.574698 1.110716 4.053658 6.267420 4.959787 2.158954 6.879322 6.325944 2.844161 9.149159 2.640573 3.711793 3.851941 5.615483 4.950500 1.762392 0.000000 5.840463 2.546695 7.142610 5.017164 4.190615 2.771409 2.182012 4.729170 6.468676 3.450924 1.095111 3.907677 7.360103 2.162283 3.442496 8.799725 4.012239 5.191286 4.375198 4.876928 2.502293 3.152862 6.640427 7.045056 0.000000 2.476000 4.660257 6.890192 4.193855 4.887257 4.717416 3.441154 2.666520 5.071844 2.158091 3.907822 1.095203 6.460894 3.434283 2.178281 7.556718 4.976789 4.606667 4.919286 5.951498 5.533145 5.168432 5.348222 4.776301 5.002638 0.000000 4.890521 2.788050 8.760295 6.019876 6.212623 5.473632 3.952273 4.673423 7.179408 3.451831 3.461511 2.169352 8.521585 2.198447 1.093668 9.754687 2.591088 6.350340 6.195086 7.281403 5.951336 5.922258 7.380860 7.098924 4.350349 2.512443 0.000000 5.324104 10.618338 3.233499 4.247831 4.781063 6.291629 7.041921 5.293414 2.794487 6.617060 8.413089 7.717975 2.184215 9.295192 8.993221 1.105212 11.662830 4.656917 4.781222 4.456432 6.875132 6.555309 2.555292 3.080726 8.942794 7.676474 9.852679 0.000000 6.138393 11.256192 2.575754 4.731183 5.278106 6.636489 7.580205 5.991916 3.522990 7.296470 8.959278 8.494398 2.169076 9.950565 9.750051 1.101056 12.378286 4.725585 5.610637 4.703294 7.234525 6.606471 3.761527 3.872667 9.399442 8.523699 10.661619 1.807429 0.000000 5.035903 10.855999 3.071038 4.340198 5.323163 6.684383 7.297013 5.238246 2.941017 6.685674 8.703203 7.688832 2.161891 9.485500 9.039403 1.107550 11.824583 4.430202 5.596676 5.106152 7.466595 6.734958 3.286231 2.757187 9.330933 7.508305 9.838986 1.777684 1.794509 0.000000 7.011329 2.134036 10.458229 7.736224 7.512139 6.545417 5.142779 6.585043 8.968566 5.194428 4.094827 4.219547 10.288427 2.779751 2.877107 11.560335 1.106706 8.126139 7.347171 8.518318 6.639514 7.078971 9.016717 9.069036 4.509927 4.771181 2.385629 11.562589 12.426039 11.789156 0.000000 8.189388 2.048678 11.101792 8.564267 8.184013 6.963637 5.720360 7.588546 9.938295 6.115014 4.423733 5.357751 11.123106 3.326723 3.962684 12.496806 1.099473 8.792676 8.161282 9.084134 6.904817 7.318795 10.074546 10.150798 4.467182 6.071486 3.685286 12.585101 13.271284 12.796821 1.805020 0.000000 7.024000 2.133833 10.298834 7.731639 7.666831 6.544394 5.147007 6.593098 9.076762 5.202072 4.098222 4.227699 10.283826 2.781948 2.881923 11.639884 1.106657 7.877912 7.762208 8.632726 6.773726 6.803630 9.341436 9.132826 4.513979 4.780364 2.388570 11.812381 12.452758 11.807831 1.810579 1.804877 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H16O3</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="0.965803"
                                 y3="2.28037"
                                 z3="-0.129357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.731445"
                                 y3="-0.769171"
                                 z3="0.030238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.28081"
                                 y3="-1.085648"
                                 z3="-0.98863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.798022"
                                 y3="-0.022968"
                                 z3="-0.107728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.362399"
                                 y3="-1.316336"
                                 z3="0.623613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.061028"
                                 y3="-1.874609"
                                 z3="0.012452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.047339"
                                 y3="-0.832426"
                                 z3="-0.003108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.685952"
                                 y3="1.039916"
                                 z3="-0.090928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.126595"
                                 y3="0.554056"
                                 z3="0.408781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.723987"
                                 y3="0.562044"
                                 z3="-0.058762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.399037"
                                 y3="-1.22042"
                                 z3="0.027379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.772032"
                                 y3="1.519358"
                                 z3="-0.090038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.363248"
                                 y3="-0.153172"
                                 z3="-0.142258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.433726"
                                 y3="-0.252659"
                                 z3="-0.005915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.121825"
                                 y3="1.133346"
                                 z3="-0.066697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.712905"
                                 y3="0.352562"
                                 z3="0.354124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.851159"
                                 y3="0.179409"
                                 z3="0.003426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.952075"
                                 y3="-0.299078"
                                 z3="-1.176219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.209794"
                                 y3="-1.100806"
                                 z3="1.700601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.170492"
                                 y3="-2.064852"
                                 z3="0.539254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.274891"
                                 y3="-2.775605"
                                 z3="0.557864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.270201"
                                 y3="-2.198378"
                                 z3="-1.029048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.163678"
                                 y3="0.529381"
                                 z3="1.517597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.181072"
                                 y3="1.630863"
                                 z3="0.14193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.680103"
                                 y3="-2.27754"
                                 z3="0.079995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.492323"
                                 y3="2.577285"
                                 z3="-0.135044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.909139"
                                 y3="1.89198"
                                 z3="-0.093514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.717537"
                                 y3="0.473636"
                                 z3="1.452674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.516357"
                                 y3="-0.334968"
                                 z3="0.047382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.914949"
                                 y3="1.350896"
                                 z3="-0.08082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.824547"
                                 y3="0.85495"
                                 z3="0.879631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.75446"
                                 y3="-0.446166"
                                 z3="0.0427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.848306"
                                 y3="0.775382"
                                 z3="-0.929043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16O3/c1-9(15)7-11-4-3-10-8-12(17-2)5-6-13(10)14(11)16/h5-6,8,11H,3-4,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,6,5,15,12,9,11,13,7,4,14,10,8,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1/rA:33O1OO1CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s7;s10;s3s9;s2s11;s12s14;s13;s2;s4;s5;s5;s6;s6;s9;s9;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4675207 0.1956114 0.1770532</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= 9045 NPrTT= 46158 LenC2= 7900 LenP2D= 25995.</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= 202 RedAO= T EigKep= 4.75D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 193 193 193 194 194 MxSgAt= 33 MxSgA2= 33.</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">-767.444776164678</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.410399806267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034376358411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.661567242353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251167436086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.737038219589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075470977235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.771357212168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034318992580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774041198538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002683986369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774592725423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000551526885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774621852203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029126780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774631391235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009539032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774717846145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086454910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774717514861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000331284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774718139734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000624873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774718209501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774718236509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774718240014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774718240065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774718240091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.774718240076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-767.774718240</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.640087420185e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.078546715239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.402914705952e+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=214523156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143788 IEndB=      143788 NGot=   939524096 MDV=   729183553</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183553 LenY=   729142308</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=  20503 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523560 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=214389174.</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= 20503 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 5.07D+02 1.76D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 1.90D+02 2.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 6.09D-01 7.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 2.88D-04 2.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 3.73D-08 1.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 2.52D-12 1.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 9.93D-16 2.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 469 with 102 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 165.96 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">252.094 6.482 151.751 1.333 2.952 94.032</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">403.606 40.970 333.557 -3.709 15.264 165.320</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">PT2013.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T16:17:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.80662 -18.75644 -18.74390 -9.99196 -9.97941 -9.97895 -9.96094 -9.92862 -9.91577 -9.91517 -9.91203 -9.90982 -9.90847 -9.90617 -9.90346 -9.90038 -9.90009 -0.98240 -0.95115 -0.93747 -0.79346 -0.75015 -0.71170 -0.70108 -0.68220 -0.65763 -0.64917 -0.60954 -0.57275 -0.54834 -0.53353 -0.48895 -0.47815 -0.47301 -0.45275 -0.43318 -0.42391 -0.41882 -0.40560 -0.40274 -0.39770 -0.38767 -0.38306 -0.37942 -0.36701 -0.35901 -0.35462 -0.34743 -0.34272 -0.33847 -0.33022 -0.32585 -0.30884 -0.29693 -0.29119 -0.28813 -0.28194 -0.27552 -0.23037 -0.20543 -0.20201 -0.19543</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.08572 -0.06293 -0.04491 0.00230 0.03347 0.07553 0.08208 0.08912 0.09455 0.10205 0.10632 0.11540 0.12669 0.13614 0.14094 0.14237 0.14871 0.15948 0.16001 0.16482 0.16814 0.17204 0.17389 0.17719 0.18813 0.19459 0.19844 0.20872 0.21795 0.22193 0.22394 0.23077 0.24466 0.25126 0.25938 0.26455 0.26812 0.27068 0.28030 0.28770 0.29599 0.30107 0.31273 0.31304 0.32281 0.33380 0.34851 0.35292 0.35367 0.36431 0.37399 0.37906 0.38232 0.38655 0.39474 0.41185 0.41442 0.42084 0.43372 0.43872 0.44492 0.45412 0.45893 0.46563 0.48303 0.49534 0.50254 0.51405 0.52654 0.54604 0.54909 0.56607 0.57592 0.60676 0.61794 0.63032 0.64355 0.65831 0.69304 0.70861 0.71687 0.74524 0.77340 0.78615 0.80627 0.81298 0.83062 0.83607 0.84515 0.86523 0.87659 0.88580 0.89663 0.91824 0.93772 0.97305 0.98244 1.00424 1.00993 1.02949 1.03697 1.04487 1.06668 1.07665 1.08165 1.10195 1.12000 1.15179 1.15905 1.16274 1.17974 1.19403 1.22959 1.26192 1.26766 1.32091 1.36195 1.42774 1.45305 1.49661 1.64587 1.70021 1.77028 22.30228 22.43121 22.50208 22.50313 22.56334 22.58924 22.60693 22.61801 22.65293 22.68460 22.69769 22.71451 22.73364 22.78876 41.52610 41.54380 41.56432</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.236013 -0.259353 -0.224958 -0.113017 -0.471816 -0.583915 0.431609 0.017553 -0.564949 0.118834 -0.557910 -0.358636 0.229446 0.335555 -0.378458 -0.770185 -0.535637 0.266210 0.208836 0.243154 0.231798 0.234078 0.234091 0.288524 0.261736 0.278665 0.246863 0.231137 0.253555 0.242636 0.225767 0.248468 0.226330</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.236013 -0.259353 -0.224958 0.153193 -0.019826 -0.118039 0.431609 0.017553 -0.042333 0.118834 -0.296173 -0.079971 0.229446 0.335555 -0.131595 -0.042857 0.164927</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.07530931e+00 3.21111280e-02 7.70567744e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.52094038e+02 6.48232080e+00 1.51750948e+02 1.33282705e+00 2.95175216e+00 9.40318978e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-33.7879 -0.0005 0.0001 0.0005 1.3621 5.1747 11.3176 26.2473 49.9566</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               </property>
               <property>
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                        <array dataType="xsd:double" id="a1.60" size="3">0.000034061 -0.000001166 -0.000001841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000057712 -0.000004896 0.000045457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000019249 -0.000035216 -0.000073638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000001238 0.000020115 0.000012225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000002565 -0.000012306 -0.000000387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000001456 -0.000020486 -0.000000282</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.694816"
                        y3="0.802469"
                        z3="0.051576"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.335463"
                        y3="1.042313"
                        z3="0.920787"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.833488"
                        y3="0.033976"
                        z3="0.030341"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.389102"
                        y3="1.3654"
                        z3="-0.623311"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.100944"
                        y3="1.893643"
                        z3="0.040288"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.010517"
                        y3="0.854825"
                        z3="0.020842"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.717667"
                        y3="-1.023786"
                        z3="-0.022445"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.150495"
                        y3="-0.518081"
                        z3="-0.540247"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.69098"
                        y3="-0.541422"
                        z3="-0.003437"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.36121"
                        y3="1.247206"
                        z3="0.035695"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.741554"
                        y3="-1.496473"
                        z3="-0.003796"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.399349"
                        y3="0.15587"
                        z3="0.024802"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.398429"
                        y3="0.281584"
                        z3="0.036553"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.09022"
                        y3="-1.106455"
                        z3="0.018052"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.738045"
                        y3="-0.326119"
                        z3="-0.522296"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.817098"
                        y3="-0.143447"
                        z3="0.048534"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.007835"
                        y3="0.252613"
                        z3="1.108971"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.216255"
                        y3="1.207705"
                        z3="-1.707239"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.201147"
                        y3="2.106399"
                        z3="-0.51418"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.241726"
                        y3="2.823136"
                        z3="-0.450353"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.330076"
                        y3="2.161168"
                        z3="1.093489"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.167549"
                        y3="-0.434686"
                        z3="-1.646688"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.206119"
                        y3="-1.607663"
                        z3="-0.331902"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.639566"
                        y3="2.306315"
                        z3="0.044348"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.464695"
                        y3="-2.55598"
                        z3="-0.020065"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.879509"
                        y3="-1.863509"
                        z3="0.019006"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.722341"
                        y3="-0.388732"
                        z3="-1.625621"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.549274"
                        y3="0.34219"
                        z3="-0.194281"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.944527"
                        y3="-1.346621"
                        z3="-0.144661"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.80869"
                        y3="-0.771598"
                        z3="-0.862594"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.718818"
                        y3="0.485546"
                        z3="0.059009"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.799375"
                        y3="-0.788072"
                        z3="0.947886"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16O3/c1-9(15)7-11-4-3-10-8-12(17-2)5-6-13(10)14(11)16/h5-6,8,11H,3-4,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,6,5,15,12,9,11,13,7,4,14,10,8,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1/rA:33O1OO1CCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s7;s10;s3s9;s2s11;s12s14;s13;s2;s4;s5;s5;s6;s6;s9;s9;s11;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
