<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191555</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,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="-4.31005"
                        y3="1.47856"
                        z3="-0.09657"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.41165"
                        y3="1.16681"
                        z3="-1.85114"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.77502"
                        y3="-0.13226"
                        z3="1.57288"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.79268"
                        y3="-1.06815"
                        z3="0.09413"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.63348"
                        y3="-0.01933"
                        z3="0.88419"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.60732"
                        y3="-0.47709"
                        z3="-0.70682"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.17726"
                        y3="0.55778"
                        z3="0.12915"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.85214"
                        y3="1.16593"
                        z3="1.46813"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.81681"
                        y3="-1.70389"
                        z3="-0.88771"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.76627"
                        y3="1.70125"
                        z3="0.53583"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.68699"
                        y3="0.44903"
                        z3="-0.14882"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.82399"
                        y3="-0.60005"
                        z3="-1.2361"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.41256"
                        y3="-0.70795"
                        z3="2.01809"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.31523"
                        y3="-1.60064"
                        z3="-1.23787"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.35987"
                        y3="1.13869"
                        z3="-0.64301"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.47938"
                        y3="1.71971"
                        z3="0.21113"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.25517"
                        y3="-2.13214"
                        z3="-0.19456"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.84875"
                        y3="1.17915"
                        z3="-0.20093"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.51244"
                        y3="-1.78111"
                        z3="-0.17468"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.17581"
                        y3="-0.11733"
                        z3="0.52456"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.74645"
                        y3="-1.36806"
                        z3="-0.17051"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.40223"
                        y3="-1.83312"
                        z3="0.79895"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.01463"
                        y3="0.06004"
                        z3="-1.60408"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.56191"
                        y3="0.05375"
                        z3="1.05149"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.39745"
                        y3="0.87011"
                        z3="2.43444"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.56935"
                        y3="1.98209"
                        z3="1.70821"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.32301"
                        y3="-2.56049"
                        z3="-0.40922"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.32855"
                        y3="-2.10759"
                        z3="-1.79047"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.22432"
                        y3="2.1622"
                        z3="-0.36333"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.20811"
                        y3="2.51252"
                        z3="1.0408"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.86181"
                        y3="-0.97336"
                        z3="-1.2940"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.62115"
                        y3="-0.14893"
                        z3="-2.22593"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.73552"
                        y3="-1.11708"
                        z3="2.77628"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.08298"
                        y3="-0.00157"
                        z3="2.52538"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.02973"
                        y3="-1.53635"
                        z3="1.65232"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.88543"
                        y3="-1.19689"
                        z3="-2.10675"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.29372"
                        y3="-2.43087"
                        z3="-1.64988"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.46802"
                        y3="2.82453"
                        z3="0.07588"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.30774"
                        y3="1.56007"
                        z3="1.29396"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.8311"
                        y3="-2.80639"
                        z3="0.55111"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.63436"
                        y3="1.92803"
                        z3="0.03661"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.88742"
                        y3="1.03898"
                        z3="-1.3041"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.55585"
                        y3="-1.91648"
                        z3="-0.66106"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</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/C18H22O3/c1-18-11-10-14-13(15(18)7-9-17(18)21)5-3-2-4-12(19)6-8-16(14)20/h3-4,13-15H,5-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,19,17,21,14,18,9,16,12,10,8,20,6,7,4,15,11,5,3,2,1/CRV:2.2,3.3,4.3,12.3,16.3,17.3,19.1,20.1,21.1/rA:43O1O1O1CCCCCCCC3CCCC3CC3CC2C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s1s5;s9s11;s5;s6;s2s7;s15;s14;s16;s17;s3s18;s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s18;s18;s21;/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-29780.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=000191555.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">000191555</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">11 15 20 5 6 9 22 8 11 13 7 14 23 10 15 24 10 25 26 12 27 28 29 30 12 31 32 33 34 35 17 36 37 16 18 38 39 19 40 20 41 42 21 21 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2045 1.2096 1.2076 1.5592 1.5479 1.5547 1.111 1.535 1.548 1.5385 1.5445 1.5477 1.1223 1.5373 1.5272 1.1192 1.528 1.1082 1.1127 1.5344 1.1041 1.1029 1.1094 1.1067 1.5171 1.1044 1.1065 1.0957 1.0981 1.0959 1.5015 1.1149 1.109 1.5233 1.5288 1.1131 1.1079 1.3055 1.0911 1.5212 1.1111 1.1127 1.3013 1.4939 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">5 5 5 6 6 9 4 4 4 8 8 11 4 4 4 7 7 14 6 6 6 10 10 15 5 5 5 10 10 25 4 4 4 12 12 27 7 7 7 8 8 29 1 1 5 9 9 9 11 11 31 5 5 5 33 33 34 6 6 6 17 17 36 2 2 7 15 15 15 18 18 38 14 14 19 16 16 16 20 20 41 3 3 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">6 9 22 9 22 22 8 11 13 11 13 13 7 14 23 14 23 23 10 15 24 15 24 24 10 25 26 25 26 26 12 27 28 27 28 28 8 29 30 29 30 30 5 12 12 11 31 32 31 32 32 33 34 35 34 35 35 17 36 37 36 37 37 7 16 16 18 38 39 38 39 39 19 40 40 20 41 42 41 42 42 18 21 21 20 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">114.7264 103.877 109.3417 109.5006 108.7867 110.5239 115.9545 103.4367 110.2093 111.5087 108.8443 106.4169 111.3952 110.9041 108.5739 111.6744 107.243 106.8252 109.257 111.9988 108.5952 109.0328 109.1413 108.7738 113.5862 109.5387 108.6834 109.5102 109.4343 105.791 106.3577 110.2174 112.0238 110.8312 111.5973 105.8861 109.6935 110.3686 110.8815 110.2838 109.6848 105.8708 125.5686 125.13 109.2991 105.9899 112.6786 112.0908 110.865 110.0372 105.2584 111.3591 111.2071 112.1813 107.3241 107.2585 107.2557 113.0598 108.02 110.0985 110.459 109.6873 105.2123 123.1616 121.3136 115.5117 111.8574 107.6348 112.2846 109.1075 110.5639 105.0809 121.2169 116.7636 122.0095 111.4309 109.7188 110.0531 108.6906 110.9767 105.8015 122.0888 122.4232 115.457 122.6681 122.7589 114.5656</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.1108</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.2395</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="143">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">6 6 6 9 9 9 22 22 22 5 5 5 9 9 9 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 11 11 11 13 13 13 4 4 8 8 13 13 4 4 4 8 8 8 11 11 11 4 4 4 14 14 14 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 10 10 24 24 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 1 5 5 5 6 6 36 36 37 37 2 2 2 7 7 7 15 15 15 38 38 38 39 39 39 14 14 40 40 16 16 41 41 42 42 3 3 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 20 20 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">8 11 13 8 11 13 8 11 13 7 14 23 7 14 23 7 14 23 12 27 28 12 27 28 12 27 28 10 25 26 10 25 26 10 25 26 1 12 1 12 1 12 33 34 35 33 34 35 33 34 35 10 15 24 10 15 24 10 15 24 17 36 37 17 36 37 17 36 37 8 29 30 8 29 30 8 29 30 2 16 2 16 2 16 7 29 30 7 29 30 7 29 30 11 31 32 11 31 32 11 31 32 9 31 32 9 31 32 19 40 19 40 19 40 18 38 39 18 38 39 20 41 42 20 41 42 20 41 42 20 43 20 43 3 21 3 21 3 21 19 43 19 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">-34.7721 87.6082 -158.9645 -154.2658 -31.8856 81.5418 87.735 -149.8847 -36.4574 44.4591 169.5071 -73.414 160.767 -74.185 42.894 -78.3472 46.7007 163.7797 31.9522 -88.2495 154.129 -91.043 148.7554 31.1338 149.1308 28.9292 -88.6924 39.9366 -82.8579 162.0025 -78.0719 159.1336 43.994 164.8322 42.0377 -73.1019 -159.4248 21.1037 -34.1283 146.4002 84.4293 -95.0423 65.7067 -174.643 -54.523 -62.4939 57.1565 177.2765 177.2126 -63.137 56.9829 -59.7214 179.3679 59.2258 175.662 54.7513 -65.3908 58.9513 -61.9594 177.8985 -79.6052 157.8492 43.4646 45.2852 -77.2604 168.355 162.2489 39.7033 -74.6813 64.9289 -56.7833 -173.7745 -172.3705 65.9172 -51.0739 -53.6784 -175.3907 67.6182 24.1576 -157.142 -96.8828 81.8176 144.1955 -37.1041 -54.7977 66.9653 -176.8117 68.0124 -170.2245 -54.0016 -176.4461 -54.6831 61.5399 -18.9389 -140.3578 101.1249 100.8648 -20.5542 -139.0715 -141.3856 97.1955 -21.3218 178.969 -58.4528 57.5746 -1.5567 121.0216 -122.9511 -102.5228 76.3448 18.6531 -162.4793 134.18 -46.9525 -51.5716 68.2698 -176.5591 129.7018 -110.4567 4.7144 -87.633 151.9431 35.9177 153.3933 32.9694 -83.056 38.3023 -82.1216 161.8531 85.6424 -94.0139 -91.9663 88.3774 -91.5076 90.4734 29.5189 -148.5001 145.468 -32.551 104.6728 -74.3611 -77.3155 103.6506</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 14535 NPrTT= 73660 LenC2= 13184 LenP2D= 42857.</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= 254 RedAO= T EigKep= 9.86D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 15 out of a maximum of 258</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="123">0.00154 0.00257 0.00267 0.00376 0.00403 0.00467 0.00504 0.00611 0.00839 0.00870 0.01179 0.01231 0.01618 0.01928 0.01960 0.02202 0.02653 0.02748 0.03034 0.03391 0.03502 0.03893 0.03946 0.04093 0.04226 0.04267 0.04385 0.04494 0.04637 0.04767 0.04836 0.04946 0.05031 0.05229 0.05331 0.05338 0.05379 0.05514 0.05635 0.05692 0.05824 0.06230 0.06754 0.07068 0.07219 0.07625 0.07801 0.08436 0.08475 0.08605 0.08812 0.09252 0.09437 0.09628 0.10047 0.10374 0.10772 0.11221 0.11497 0.11983 0.13582 0.13817 0.15210 0.15683 0.16002 0.16022 0.16024 0.16091 0.17116 0.17553 0.18717 0.19523 0.20604 0.21662 0.23593 0.23777 0.24271 0.24965 0.25023 0.25787 0.26218 0.26367 0.27047 0.27414 0.27809 0.28402 0.28521 0.28708 0.28914 0.29069 0.29221 0.29699 0.29979 0.30383 0.31354 0.31671 0.31768 0.32099 0.32196 0.32267 0.32314 0.32472 0.32494 0.32674 0.32729 0.32800 0.32836 0.32968 0.32988 0.33201 0.33252 0.33390 0.33751 0.33987 0.34161 0.34274 0.34425 0.34699 0.63726 0.66172 0.80203 1.00637 1.01497</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.87336943D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00105926 0.00000238 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000134 0.00000066 0.00000066</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="277">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143</array>
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                     </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">0.000243 0.000035 0.006958 0.001059</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.782190e-06</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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">11 15 20 5 6 9 22 8 11 13 7 14 23 10 15 24 10 25 26 12 27 28 29 30 12 31 32 33 34 35 17 36 37 16 18 38 39 19 40 20 41 42 21 21 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2542 1.2624 1.2673 1.5685 1.5598 1.568 1.1091 1.5482 1.5507 1.5621 1.5559 1.5708 1.1094 1.5558 1.5307 1.1089 1.5411 1.1088 1.1071 1.5496 1.1048 1.1034 1.1071 1.1071 1.5341 1.1042 1.1074 1.1057 1.1046 1.1047 1.5262 1.1024 1.1068 1.5377 1.5458 1.1115 1.1042 1.3298 1.1009 1.5336 1.1033 1.1115 1.3368 1.501 1.1003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">5 5 5 6 6 9 4 4 4 8 8 11 4 4 4 7 7 14 6 6 6 10 10 15 5 5 5 10 10 25 4 4 4 12 12 27 7 7 7 8 8 29 1 1 5 9 9 9 11 11 31 5 5 5 33 33 34 6 6 6 17 17 36 2 2 7 15 15 15 18 18 38 14 14 19 16 16 16 20 20 41 3 3 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">6 9 22 9 22 22 8 11 13 11 13 13 7 14 23 14 23 23 10 15 24 15 24 24 10 25 26 25 26 26 12 27 28 27 28 28 8 29 30 29 30 30 5 12 12 11 31 32 31 32 32 33 34 35 34 35 35 17 36 37 36 37 37 7 16 16 18 38 39 38 39 39 19 40 40 20 41 42 41 42 42 18 21 21 20 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">113.8069 103.143 109.7269 110.8236 108.5249 110.7547 116.3549 103.1248 110.4866 111.7378 108.707 105.8764 110.9302 112.1078 108.5873 111.81 106.5445 106.5548 109.5589 112.1767 109.0346 110.4783 107.3413 108.111 113.481 109.1569 107.7561 109.0556 109.9075 107.2963 104.9868 110.2792 112.3116 110.3684 112.0605 106.8865 109.4432 109.2852 110.7336 111.0369 109.3699 106.9519 124.8265 125.7026 109.4645 105.142 114.5755 112.0713 110.7044 107.9305 106.3066 109.6202 110.0926 112.6953 108.4426 107.9725 107.9011 112.6869 109.0879 109.6544 108.5766 109.2718 107.4189 121.1233 121.0965 117.6911 113.8296 106.0199 110.208 108.0236 112.3518 105.8657 122.9826 117.7184 119.1596 118.9982 111.2373 107.0473 105.7579 106.2854 106.8457 119.1064 117.8041 122.8646 127.8085 119.5649 112.6168</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7314</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="142">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">6 6 6 9 9 9 22 22 22 5 5 5 9 9 9 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 11 11 11 13 13 13 4 4 8 8 13 13 4 4 4 8 8 8 11 11 11 4 4 4 14 14 14 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 10 10 24 24 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 1 5 5 5 6 6 36 36 37 37 2 2 2 7 7 7 15 15 15 38 38 38 39 39 39 14 14 40 40 16 16 41 41 42 42 3 3 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">8 11 13 8 11 13 8 11 13 7 14 23 7 14 23 7 14 23 12 27 28 12 27 28 12 27 28 10 25 26 10 25 26 10 25 26 1 12 1 12 1 12 33 34 35 33 34 35 33 34 35 10 15 24 10 15 24 10 15 24 17 36 37 17 36 37 17 36 37 8 29 30 8 29 30 8 29 30 2 16 2 16 2 16 7 29 30 7 29 30 7 29 30 11 31 32 11 31 32 11 31 32 9 31 32 9 31 32 19 40 19 40 19 40 18 38 39 18 38 39 20 41 42 20 41 42 20 41 42 20 43 20 43 3 21 3 21 3 21 19 43 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">-37.0353 85.643 -161.5903 -157.1693 -34.4911 78.2756 84.7758 -152.5459 -39.7792 46.6612 172.4435 -70.1001 162.3639 -71.8538 45.6027 -75.8133 49.969 167.4254 37.3042 -81.5797 159.3185 -84.8561 156.2599 37.1582 154.637 35.7531 -83.3487 40.8023 -81.0507 162.735 -77.2543 160.8926 44.6784 166.262 44.4089 -71.8053 -161.0268 19.8537 -35.3156 145.5649 82.873 -96.2466 64.1616 -176.6277 -56.1139 -64.6564 54.5543 175.0681 175.1561 -65.6332 54.8806 -60.9764 175.9474 56.229 173.0752 49.999 -69.7194 57.0333 -66.0429 174.2387 -92.86 146.4736 29.089 32.4404 -88.226 154.3894 148.4761 27.8097 -89.5749 64.3911 -57.4002 -174.9647 -171.5337 66.6749 -50.8896 -53.8725 -175.6639 66.7716 41.1882 -142.2076 -81.3685 95.2357 161.4445 -21.9514 -53.7329 66.999 -175.2036 68.1766 -171.0915 -53.2941 -174.4602 -53.7283 64.0691 -24.9558 -146.725 92.0371 93.8681 -27.9011 -149.139 -147.1335 91.0973 -30.1406 -176.0633 -51.8084 64.1542 3.0467 127.3016 -116.7358 -110.7102 64.9561 10.2485 -174.0851 127.1248 -57.2088 -26.1835 92.4185 -153.4539 157.2114 -84.1867 29.941 -89.541 147.1934 30.8107 153.0096 29.7439 -86.6387 36.6095 -86.6562 156.9612 82.9083 -97.5488 -93.1655 86.3774 -148.67 36.9031 -22.745 162.8281 90.5918 -83.8352 166.0903 -12.752 -19.4143</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.310049"
                                 y3="1.478561"
                                 z3="-0.096565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.411649"
                                 y3="1.166812"
                                 z3="-1.851144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.775016"
                                 y3="-0.132261"
                                 z3="1.57288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.792681"
                                 y3="-1.068155"
                                 z3="0.094131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.633484"
                                 y3="-0.019333"
                                 z3="0.884192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.607321"
                                 y3="-0.47709"
                                 z3="-0.706823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.177259"
                                 y3="0.557779"
                                 z3="0.12915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.852138"
                                 y3="1.165929"
                                 z3="1.468129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.816812"
                                 y3="-1.703886"
                                 z3="-0.887707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.766273"
                                 y3="1.701249"
                                 z3="0.535832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.68699"
                                 y3="0.449027"
                                 z3="-0.148822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.823994"
                                 y3="-0.600051"
                                 z3="-1.236103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.412563"
                                 y3="-0.707946"
                                 z3="2.018093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.315229"
                                 y3="-1.600643"
                                 z3="-1.237872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.35987"
                                 y3="1.138694"
                                 z3="-0.643005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.479376"
                                 y3="1.719709"
                                 z3="0.211126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.255169"
                                 y3="-2.132139"
                                 z3="-0.19456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.848752"
                                 y3="1.179149"
                                 z3="-0.200932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.512436"
                                 y3="-1.781109"
                                 z3="-0.174675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.175811"
                                 y3="-0.117331"
                                 z3="0.524564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.746452"
                                 y3="-1.368056"
                                 z3="-0.170508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.402225"
                                 y3="-1.833118"
                                 z3="0.798951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.014633"
                                 y3="0.060038"
                                 z3="-1.604079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.561906"
                                 y3="0.053745"
                                 z3="1.05149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.397447"
                                 y3="0.870106"
                                 z3="2.434441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.569352"
                                 y3="1.982085"
                                 z3="1.708211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.323007"
                                 y3="-2.56049"
                                 z3="-0.409215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.32855"
                                 y3="-2.107592"
                                 z3="-1.790471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.224315"
                                 y3="2.162204"
                                 z3="-0.36333">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.208108"
                                 y3="2.512523"
                                 z3="1.040796">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.861806"
                                 y3="-0.973357"
                                 z3="-1.293997">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.621146"
                                 y3="-0.148933"
                                 z3="-2.225928">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.735518"
                                 y3="-1.117075"
                                 z3="2.776278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.082984"
                                 y3="-0.00157"
                                 z3="2.525384">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.029729"
                                 y3="-1.53635"
                                 z3="1.652317">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.88543"
                                 y3="-1.196894"
                                 z3="-2.106753">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.293716"
                                 y3="-2.430871"
                                 z3="-1.649878">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.468017"
                                 y3="2.824527"
                                 z3="0.07588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.307736"
                                 y3="1.560073"
                                 z3="1.29396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.831097"
                                 y3="-2.806389"
                                 z3="0.551108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.634363"
                                 y3="1.928029"
                                 z3="0.036611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.887419"
                                 y3="1.038976"
                                 z3="-1.304096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.555854"
                                 y3="-1.916478"
                                 z3="-0.661062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O3/c1-18-11-10-14-13(15(18)7-9-17(18)21)5-3-2-4-12(19)6-8-16(14)20/h3-4,13-15H,5-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,19,17,21,14,18,9,16,12,10,8,20,6,7,4,15,11,5,3,2,1/CRV:2.2,3.3,4.3,12.3,16.3,17.3,19.1,20.1,21.1/rA:43O1O1O1CCCCCCCC3CCCC3CC3CC2C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s1s5;s9s11;s5;s6;s2s7;s15;s14;s16;s17;s3s18;s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.0522 -8.9028 4.6719</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.0819 8.6082 1.4737 15.0522 -8.9028 4.6719</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.9753 26.5560 -0.1247 26.3233 -37.3095 -65.0589 -35.4853 0.6515 5.1213 6.7794</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6633.9035 -1371.8468 -951.3083 237.2280 -309.9768 30.7753 -79.6939 8.0713 -59.4350 -1287.3438 -1273.5724 -395.4920 20.3071 5.1031 -22.1914</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.382632"
                                 y3="1.515511"
                                 z3="-0.392956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.417318"
                                 y3="1.291477"
                                 z3="-1.596512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.954577"
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                                 id="a20"
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                                 z3="1.43482">
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                           </atom>
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                                 id="a40"
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                                 y3="-2.3475"
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                           </atom>
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                                 id="a41"
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                           </atom>
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                                 id="a42"
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                           </atom>
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                                 id="a43"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O3/c1-18-11-10-14-13(15(18)7-9-17(18)21)5-3-2-4-12(19)6-8-16(14)20/h3-4,13-15H,5-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,19,17,21,14,18,9,16,12,10,8,20,6,7,4,15,11,5,3,2,1/CRV:2.2,3.3,4.3,12.3,16.3,17.3,19.1,20.1,21.1/rA:43O1O1O1CCCCCCCC3CCCC3CC3CC2C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s1s5;s9s11;s5;s6;s2s7;s15;s14;s16;s17;s3s18;s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.517435 0.000000 2.565948 5.331150 9.199500 3.547466 2.160531 3.976595 3.494256 1.107079 4.530889 2.182300 2.660619 4.132113 2.832587 5.508392 4.705717 5.525941 6.034152 7.008226 6.878743 7.997805 7.872336 4.087283 4.099561 3.725677 1.784662 0.000000 4.146410 6.356229 9.769349 2.209015 2.875410 3.498868 4.757841 4.390595 1.104751 5.081816 2.987250 2.193917 2.942605 3.990069 6.040215 7.244893 4.961301 8.353735 6.261052 8.548536 7.574160 2.428791 3.759471 4.915483 4.798607 4.996286 0.000000 4.542169 5.213914 8.691724 2.233718 3.432820 2.693289 4.223259 4.716003 1.103355 4.856184 3.372537 2.214231 4.178751 2.801884 5.171263 6.497748 4.097215 7.376767 5.264861 7.497610 6.491866 2.745228 2.705180 4.635475 5.282518 5.447703 1.773699 0.000000 3.216593 3.046226 7.515746 3.356368 2.909883 2.748771 2.187286 2.196739 4.305830 1.107143 3.034327 3.920063 4.370775 4.177215 2.828147 4.005363 4.906310 5.244385 5.483681 6.317833 6.300118 4.180732 2.440500 3.080600 3.098150 2.498009 5.212254 4.800621 0.000000 4.425631 3.486315 6.967546 4.054861 3.526975 3.512864 2.205912 2.175429 5.383103 1.107143 4.241341 5.312166 4.682662 4.775075 2.724305 3.225651 4.966199 4.660787 5.368415 5.841560 6.057253 4.499534 3.700446 2.553191 2.456627 2.538891 6.137834 5.943204 1.779417 0.000000 2.803489 6.594447 10.859110 3.416736 3.315745 4.297758 5.453508 4.661245 2.245768 5.241726 2.184108 1.104163 3.725993 5.195302 6.598653 8.014763 6.495411 9.121246 7.654190 9.611235 8.860544 4.233600 3.919276 6.001506 5.477625 4.824571 2.443482 2.822247 4.896718 6.292039 0.000000 2.829826 5.034427 9.499256 3.013353 3.217834 3.222183 4.381457 4.248198 2.217477 4.293982 2.150792 1.107440 4.286422 4.128299 5.253769 6.754832 5.556352 7.724151 6.543453 8.272666 7.631746 4.052544 2.498748 5.167088 5.200272 4.556642 3.078013 2.438986 3.743961 5.347940 1.769821 0.000000 4.209815 6.681360 9.618654 2.841085 2.196065 4.157695 4.313658 2.798600 3.661744 4.140150 3.458831 4.207934 1.105683 5.153804 5.828238 6.534157 5.398020 7.973538 6.568025 8.423887 7.805440 2.500206 4.838327 3.922838 2.449103 3.289748 3.418356 4.625637 4.823165 4.778841 4.689803 5.140335 0.000000 3.024726 7.108934 10.691968 3.532840 2.201338 4.792203 4.939032 2.721503 4.018456 4.230257 2.760643 3.876103 1.104586 6.085837 6.429502 7.299435 6.631851 8.783934 7.772632 9.462078 8.979401 3.723598 5.120217 4.872802 2.828298 2.585048 3.871769 5.114771 4.616088 4.847502 4.140372 4.802730 1.793149 0.000000 3.503472 7.097661 10.559788 2.822366 2.234344 4.350298 5.006758 3.513085 2.801841 4.787328 2.708307 3.083586 1.104721 5.339401 6.512677 7.522308 6.003803 8.887709 7.276343 9.320909 8.576572 2.883595 4.732854 4.951475 3.695857 3.806798 2.293294 3.845555 5.117451 5.649609 3.225359 4.165159 1.787942 1.786245 0.000000 6.138183 2.743085 5.575722 3.467798 4.772658 2.194345 3.061930 5.166847 3.872025 4.361066 5.148085 4.638786 6.026381 1.102420 2.959770 4.099035 2.148659 4.477257 2.609468 4.439787 3.530599 3.792456 2.303701 3.600546 5.598182 6.103382 4.762926 3.299403 4.373147 5.125099 5.610111 4.288739 6.150065 6.929931 6.234699 0.000000 5.882044 4.228016 6.762971 2.635037 4.186235 2.204960 3.499193 5.003076 2.765413 4.726572 4.700202 3.998181 5.092651 1.106826 4.068805 5.142022 2.160910 5.791008 3.253247 5.625867 4.472000 2.666551 2.702691 3.716123 5.315493 5.986343 3.378447 2.127915 4.920240 5.644294 4.837073 4.023830 5.146634 6.123335 5.075907 1.780711 0.000000 6.994812 2.939319 4.441755 5.583115 5.732714 4.476611 3.035945 4.662929 6.962951 3.390451 6.582338 7.268951 6.907906 4.946690 2.131540 1.111526 4.526206 2.165238 4.188190 3.518026 4.275123 5.751388 4.810984 3.094006 4.612281 5.285024 7.784082 7.163025 3.897453 2.799383 8.353703 7.117769 6.735865 7.314164 7.792993 5.005245 6.026183 0.000000 7.221004 3.294964 3.882416 4.942318 5.427071 3.954052 2.719537 4.655883 6.366839 3.694929 6.535049 7.037057 6.430899 4.052519 2.181002 1.104164 3.192168 2.215147 2.852496 2.825319 3.126071 4.805298 4.635239 2.280755 4.383813 5.539052 7.055148 6.491671 4.451480 3.476387 8.120257 7.041147 6.057104 7.036720 7.219054 4.339273 5.045461 1.767971 0.000000 6.863149 4.462183 5.504344 3.368135 4.589725 2.974189 3.153803 4.829113 4.407107 4.570151 5.753068 5.674315 5.248704 2.259330 3.661019 3.984299 1.100947 4.742439 2.099354 4.423430 3.351521 2.731758 4.000717 2.589830 4.608102 5.936029 4.786063 4.303868 5.265178 5.121550 6.604673 5.927471 4.794031 6.230509 5.584021 3.126925 2.591506 4.894715 3.376075 0.000000 9.069620 3.795254 2.487130 7.237599 7.731665 5.923505 4.794685 6.864313 8.491682 5.549029 8.548019 8.965824 8.934266 5.807538 3.472162 2.200537 5.106094 1.103306 4.167654 2.118512 3.505124 7.302631 6.230120 4.814493 6.798446 7.572942 9.338131 8.428983 5.918142 5.111132 10.069192 8.680045 8.695221 9.471928 9.719233 5.577858 6.869697 2.351267 2.751881 5.652007 0.000000 8.178007 2.386381 2.906689 6.414266 7.049125 4.932148 4.116432 6.412515 7.455773 4.978551 7.626785 7.838274 8.414179 4.737951 2.599015 2.152271 4.423779 1.111477 3.574539 2.131470 3.084394 6.669561 5.011731 4.490676 6.608594 7.142872 8.400048 7.261883 5.086263 4.826830 8.924047 7.397117 8.356565 9.016135 9.083580 4.254127 5.795524 2.650175 3.069287 5.241902 1.778601 0.000000 9.771948 4.794913 2.528677 6.721953 7.949075 5.563424 5.436999 7.870707 7.539348 6.919202 8.802248 8.562942 8.967152 4.369098 4.619781 4.288867 3.344672 3.574005 2.109335 2.175806 1.100311 6.475731 6.085700 5.300721 7.809020 8.901049 8.182908 7.035880 7.320618 7.148168 9.558085 8.351800 8.638455 9.880336 9.347587 4.110020 4.945145 5.337703 4.183047 3.972407 4.293933 3.898125 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7517702 0.1697667 0.1568882</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= 247 247 247 247 247 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 14535 NPrTT= 73660 LenC2= 13028 LenP2D= 42204.</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= 254 RedAO= T EigKep= 1.08D-03 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43.</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">-923.035687437388</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.191665851626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155978414238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.353241479800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161575628174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.352086084855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.001155394945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.387551259182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.035465174327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.487194176384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099642917201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489190128331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001995951948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489277167353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087039022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489301748793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024581440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489306874359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005125566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489590140680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000283266321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489590822284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000681604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489590592427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000229857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489591058716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000466288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489591071264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489591072091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489591072214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489591072221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489591072221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-923.489591072</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.199606154250e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.654646309795e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.059679059271e+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=532916097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215232 IEndB=      215232 NGot=   939524096 MDV=   414898560</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898560 LenY=   414833603</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=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.40965989e-01 -7.83689724e-01 1.89157592e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038625448 0.066165756 0.005609666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003139495 0.003668665 -0.075132420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038302504 -0.001691924 0.066127816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000587331 -0.001258289 0.002011613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004670953 0.000963996 -0.001148425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004477340 0.005690114 -0.004036855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000341530 -0.007963587 -0.003466846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003165221 0.007903499 0.008465343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001259771 -0.011631132 0.000059712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000584986 0.008932384 0.001829753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034317057 -0.054562597 -0.003314659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003856480 -0.007895891 -0.010311320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007060966 -0.002270695 0.003331728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001980230 0.000619268 -0.022494141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006936004 -0.005332341 0.073568636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004767850 0.014091087 0.009115228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021594678 -0.009451752 -0.001300516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018666723 0.009494989 -0.011955460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000970648 -0.007643019 0.001974292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025412191 0.011310900 -0.054593042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023218029 -0.002925236 -0.004442751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109293 0.001692524 -0.000966811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002722558 -0.002732448 0.005402425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001699140 0.005822357 -0.004507731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001452404 -0.001253917 -0.000356189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000149179 -0.002947426 -0.001660951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001463217 -0.000295552 0.000656641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000804217 -0.000098609 0.000121603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001192486 -0.001711286 -0.000515491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000155026 0.000196354 0.001489540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560527 0.001682711 0.000667997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000482025 0.002656738 0.001237603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005997745 -0.001956542 0.003085402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002749304 0.004111372 0.001286668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003866397 -0.005123700 -0.002125362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001577130 -0.002748534 0.006983471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000684370 0.000526731 0.002058323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000645927 -0.002667211 -0.002394933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001104517 -0.001210148 -0.002354266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000457867 -0.002570050 0.006251841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002021566 -0.003650402 0.003595678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003641230 -0.000428820 0.004189433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002388625 -0.003508336 -0.002042244</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075132420</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016394979</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">-923.516632676437</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516720196607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087520170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516718275008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001921600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516720951027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002676019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516803351267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082400240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516803837560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000486293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516803672896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000164664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516803974198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516804003622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516804004682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516804004850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516804004894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516804004854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-923.516804005</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">9.188345356390e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.588642338859e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.027261539789e+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=532916097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215232 IEndB=      215232 NGot=   939524096 MDV=   414898560</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898560 LenY=   414833603</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=  32385 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="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">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 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 V V V V V V V V V V V V V 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="254">-18.765501 -18.765261 -18.754101 -9.997856 -9.996103 -9.992948 -9.947864 -9.937993 -9.931537 -9.930240 -9.924050 -9.923404 -9.922287 -9.921493 -9.920062 -9.915014 -9.914302 -9.912029 -9.911092 -9.906417 -9.905593 -0.961930 -0.961179 -0.949307 -0.801568 -0.764125 -0.743780 -0.732404 -0.719466 -0.691394 -0.672756 -0.649207 -0.627299 -0.605779 -0.601863 -0.559628 -0.554082 -0.530313 -0.510308 -0.487160 -0.469352 -0.464010 -0.449363 -0.445402 -0.441799 -0.427142 -0.420984 -0.415554 -0.406045 -0.400412 -0.395349 -0.389093 -0.384978 -0.373553 -0.366393 -0.362389 -0.356375 -0.355128 -0.352157 -0.344651 -0.339588 -0.333260 -0.332553 -0.326380 -0.322567 -0.312547 -0.308546 -0.305743 -0.299938 -0.295074 -0.281257 -0.274235 -0.251683 -0.245957 -0.210909 -0.205019 -0.201440 -0.094230 -0.076419 -0.074084 -0.041171 0.003851 0.054094 0.062304 0.068961 0.072507 0.084912 0.087655 0.097119 0.101274 0.104881 0.107831 0.112408 0.117108 0.121747 0.127598 0.128425 0.133152 0.135388 0.143380 0.148098 0.148425 0.155447 0.161660 0.166165 0.169092 0.177313 0.179021 0.185310 0.186090 0.193146 0.196542 0.199385 0.207918 0.214383 0.219344 0.221489 0.232065 0.233543 0.241372 0.250180 0.260128 0.266718 0.268868 0.271006 0.279410 0.286880 0.290039 0.292473 0.299711 0.303526 0.310464 0.315171 0.318870 0.330718 0.337923 0.343270 0.349686 0.355488 0.363393 0.371885 0.376094 0.379263 0.384259 0.390004 0.402286 0.407305 0.419857 0.427808 0.434215 0.436156 0.439428 0.443897 0.452162 0.462458 0.470079 0.477459 0.480017 0.488887 0.496059 0.504240 0.513673 0.518061 0.526876 0.531186 0.542647 0.549301 0.554328 0.567919 0.577756 0.590361 0.602803 0.618729 0.640976 0.652835 0.658180 0.680921 0.703105 0.731923 0.746103 0.762526 0.773132 0.796387 0.819469 0.826768 0.836611 0.845944 0.853007 0.862419 0.865572 0.890011 0.906994 0.920584 0.926972 0.943605 0.947957 0.949595 0.970660 0.985676 0.994764 1.013006 1.021008 1.024243 1.041411 1.051415 1.075954 1.090947 1.095049 1.109847 1.111790 1.135546 1.143490 1.158460 1.165037 1.181306 1.193561 1.209708 1.227304 1.253056 1.268748 1.280308 1.291795 1.307487 1.331404 1.352779 1.389555 1.434149 1.488901 1.499948 1.555531 1.668281 1.722455 1.755890 22.329481 22.421663 22.470816 22.495463 22.561317 22.576421 22.592780 22.602480 22.625601 22.649355 22.651868 22.657742 22.665340 22.683725 22.691865 22.711727 22.723494 22.758802 41.541992 41.552960 41.568331</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.116462 29.116581 29.117120 15.955337 15.957409 15.955421 15.951626 15.955389 15.954118 15.957593 15.957871 15.957559 15.955495 15.955726 15.956799 15.955777 15.957157 15.956871 15.955673 15.956698 15.956040 2.619823 2.649417 2.619804 1.343558 1.521923 1.481712 1.464244 1.472397 1.476191 1.569166 1.480178 1.558405 1.501959 1.430532 1.501069 1.396291 1.370744 1.398703 1.460807 1.269440 1.318734 1.105578 1.081952 1.083816 1.361707 1.132889 1.403994 1.371671 1.165299 1.405507 1.538265 1.182786 1.299339 1.438317 1.362361 1.353681 1.455114 1.765257 1.563486 1.350085 1.340363 1.394290 1.474881 1.396707 1.527234 1.395448 1.525087 1.606838 1.302922 1.476653 1.464084 1.415361 1.455879 2.254845 2.233500 2.268252 1.848968 2.030758 2.000249 1.539987 1.694377 1.073394 1.139256 1.063940 1.186445 1.143579 1.130945 1.214414 1.352916 1.263122 1.258082 1.281101 1.270460 1.286540 1.174249 1.265533 1.368401 1.374046 1.116948 1.216595 1.354973 1.235986 1.183376 1.257140 1.366622 1.454343 1.385080 1.359774 1.264947 1.384288 1.379019 1.398586 1.453222 1.381674 1.598465 1.439969 1.366210 1.511496 1.770417 1.723215 1.600163 1.633409 1.410001 1.677926 1.703192 1.697560 1.631104 1.502369 1.763227 1.823600 1.610916 1.553754 1.715411 1.771010 1.608905 1.630055 1.872260 1.707321 2.300244 2.243894 2.069499 1.972962 2.367926 1.917482 2.156722 2.211307 2.082963 2.232298 2.282687 2.097054 2.153335 1.954161 1.982297 1.804419 1.986728 2.082044 2.201031 2.276667 2.287453 2.483752 2.491564 2.517034 2.268404 2.068280 2.221936 1.936310 2.086568 2.052604 1.892068 2.041797 2.060283 2.061274 1.924862 2.094410 2.044135 2.096640 2.167784 2.208212 2.282121 2.456356 2.407300 2.415060 2.898344 3.362119 2.611280 2.627007 2.581905 2.884626 2.852949 2.778360 2.741936 2.926339 2.858533 2.932306 2.890190 3.006424 2.920485 2.931754 3.037122 3.018014 3.019057 2.882260 2.764402 2.774061 2.933886 2.968913 2.946540 2.721870 2.751293 2.811498 2.706197 2.700265 2.830422 2.729548 2.784042 2.974500 2.762597 2.737931 3.002016 2.744157 2.777109 2.837493 2.901471 2.851679 2.815124 2.980693 3.126686 2.990216 3.215879 5.142032 5.152168 5.248487 57.402883 57.413595 57.412015 57.402772 57.417014 57.399263 57.407075 57.405549 57.404265 57.393970 57.388688 57.387236 57.382232 57.392001 57.386326 57.393224 57.392693 57.413190 105.844566 105.842098 105.840834</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.188345356390D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7567.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-20T03:16:42.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.144050 -0.163810 -0.137793 -0.212461 0.278956 -0.101199 -0.161434 -0.516898 -0.514660 -0.504500 0.062060 -0.546071 -0.793548 -0.536166 0.155084 -0.544044 -0.319475 -0.498781 0.257733 0.095861 -0.460432 0.249350 0.246935 0.246161 0.207042 0.243846 0.232573 0.227370 0.241037 0.216831 0.257833 0.256081 0.229255 0.240373 0.228903 0.263162 0.207540 0.252033 0.245470 0.249615 0.242702 0.260020 0.261498</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  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="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13254 0.85912 0.97882 0.85305 1.04974 1.06955 1.24974 0.32088 0.25611 0.41618 1.13253 0.85913 0.97564 0.86836 1.30615 0.99751 1.06581 0.43717 0.35378 0.21186 1.13256 0.85913 0.97840 0.86623 1.05628 1.34515 0.95753 0.21563 0.45400 0.35714 1.17436 0.81394 0.71718 0.63691 0.86132 0.86661 0.87485 0.04518 0.12046 0.11609 1.17436 0.81389 0.72131 0.53590 0.85398 0.86768 0.86019 -0.00151 -0.05082 -0.04105 1.17435 0.81396 0.72005 0.61597 0.85598 0.85676 0.89241 0.02807 0.04649 0.09449 1.17429 0.81395 0.72113 0.62009 0.86795 0.87206 0.89877 0.01310 0.02483 0.09227 1.17428 0.81413 0.72067 0.66787 0.88932 0.88781 0.88734 0.13938 0.15893 0.16457 1.17429 0.81416 0.72094 0.64917 0.88184 0.88723 0.88895 0.15165 0.14543 0.18869 1.17428 0.81412 0.72022 0.66831 0.86291 0.87615 0.92000 0.13151 0.12597 0.21472 1.17474 0.81371 0.79568 0.37524 0.74230 0.82502 0.85381 0.14060 0.08020 0.11021 1.17425 0.81418 0.72439 0.63674 0.91921 0.86583 0.90021 0.23713 0.10892 0.15952 1.17425 0.81422 0.72365 0.73046 0.90669 0.91989 0.87616 0.20776 0.22653 0.18569 1.17428 0.81412 0.72417 0.70048 0.87388 0.89677 0.89544 0.13359 0.15660 0.15246 1.17471 0.81363 0.79303 0.40759 0.91128 0.65973 0.85265 0.06425 0.16612 0.00611 1.17426 0.81413 0.72366 0.66956 0.85588 0.92705 0.89856 0.07313 0.21538 0.18624 1.17435 0.81404 0.74255 0.51250 0.89774 0.81516 0.90520 0.05040 0.23126 0.14226 1.17424 0.81414 0.72448 0.66118 0.88067 0.87565 0.92952 0.08917 0.15615 0.18633 1.17469 0.81365 0.78760 0.33637 0.96174 0.78975 0.73208 -0.13997 0.16934 0.16523 1.17470 0.81386 0.79831 0.36537 0.85802 0.91358 0.66502 0.02765 0.01473 0.16887 1.17434 0.81401 0.74412 0.58475 0.91226 0.90493 0.82060 0.12868 0.12752 0.25027 0.51820 0.24245 0.51491 0.23171 0.51610 0.27401 0.51387 0.28419 0.50898 0.24330 0.51588 0.25414 0.51553 0.25875 0.51187 0.24075 0.51437 0.27523 0.50735 0.23219 0.50553 0.23879 0.50999 0.26831 0.50903 0.25007 0.51246 0.26129 0.51172 0.23192 0.51206 0.27860 0.50489 0.25097 0.51134 0.24645 0.50728 0.23774 0.50863 0.24943 0.49788 0.23204 0.50107 0.24544</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.185727 -0.207922 -0.222053 -0.226905 0.266069 -0.098525 -0.098431 -0.504290 -0.502341 -0.508188 0.088483 -0.540384 -0.765299 -0.521793 0.150898 -0.537856 -0.285465 -0.491531 0.209529 0.199909 -0.461491 0.239357 0.253380 0.209896 0.201937 0.247720 0.229988 0.225723 0.247380 0.210397 0.260458 0.255680 0.221698 0.240893 0.226251 0.256364 0.209336 0.244146 0.242209 0.254987 0.241938 0.270087 0.253490</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">-1.39890562e+00 -1.20235059e+00 1.12882130e+00</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">-3.5557 -3.0561 2.8692</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4968</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.9361 -123.3205 -123.5016</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.5779 2.8574 6.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-29.0167 14.5989 14.4178 13.5779 2.8574 6.0006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-198.8960 16.3975 32.3594 23.4874 -48.0777 25.2602 -14.1432 -2.3166 17.9258 1.1356</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9102.7908 -1340.5287 -799.5309 254.7634 203.1475 26.5043 -79.7547 207.9812 -86.8816 -1418.7928 -1283.6394 -359.9464 32.5905 55.9633 -14.5712</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">-923.516804</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.347E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.873E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-21.5731833,10.8539248,10.7192585,10.0948684,2.1243719,4.4613002</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H22O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3989056 -1.2023506 1.1288213</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.38263225"
                        y3="1.51551109"
                        z3="-0.39295617">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000075 -0.000008053 -0.000002814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004550 -0.000026202 -0.000069082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000242978 0.000099167 0.000020390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001484 -0.000052287 -0.000005641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010725 0.000053197 -0.000017648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000097836 0.000197152 0.000010797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041583 -0.000139306 -0.000035094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023166 0.000015311 -0.000056218</array>
                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000044450 0.000046240 -0.000013711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000049617 -0.000062969 -0.000012463</array>
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                        z3="-1.59651219"/>
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                        id="a43"
                        x3="4.6675636"
                        y3="-2.1460168"
                        z3="-0.81502016"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22O3/c1-18-11-10-14-13(15(18)7-9-17(18)21)5-3-2-4-12(19)6-8-16(14)20/h3-4,13-15H,5-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,19,17,21,14,18,9,16,12,10,8,20,6,7,4,15,11,5,3,2,1/CRV:2.2,3.3,4.3,12.3,16.3,17.3,19.1,20.1,21.1/rA:43O1O1O1CCCCCCCC3CCCC3CC3CC2C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s1s5;s9s11;s5;s6;s2s7;s15;s14;s16;s17;s3s18;s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s18;s18;s21;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191555</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H22O3)]</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"
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                        y3="-0.96093"
                        z3="-1.64541"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.31998"
                        y3="-0.24174"
                        z3="-2.33994"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.12074"
                        y3="-0.99643"
                        z3="2.74078"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.41047"
                        y3="0.17566"
                        z3="2.31869"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.35492"
                        y3="-1.4204"
                        z3="1.51858"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.80595"
                        y3="-1.35512"
                        z3="-1.97894"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.24183"
                        y3="-2.57921"
                        z3="-1.22085"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.42998"
                        y3="2.36974"
                        z3="0.94346"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.55258"
                        y3="0.67585"
                        z3="1.43482"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.12413"
                        y3="-2.3475"
                        z3="0.96922"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.65006"
                        y3="2.0120"
                        z3="0.25664"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.75197"
                        y3="1.6205"
                        z3="-1.22781"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.66756"
                        y3="-2.14602"
                        z3="-0.81502"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</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/C18H22O3/c1-18-11-10-14-13(15(18)7-9-17(18)21)5-3-2-4-12(19)6-8-16(14)20/h3-4,13-15H,5-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,19,17,21,14,18,9,16,12,10,8,20,6,7,4,15,11,5,3,2,1/CRV:2.2,3.3,4.3,12.3,16.3,17.3,19.1,20.1,21.1/rA:43O1O1O1CCCCCCCC3CCCC3CC3CC2C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s1s5;s9s11;s5;s6;s2s7;s15;s14;s16;s17;s3s18;s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s18;s18;s21;/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-30705.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=000191555-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">000191555</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000602 0.000155 0.059248 0.019047</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.072137e-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">1719.0295318370</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">592</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.382632"
                                 y3="1.515511"
                                 z3="-0.392956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.417318"
                                 y3="1.291477"
                                 z3="-1.596512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.954577"
                                 y3="-0.031954"
                                 z3="-0.296813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.894132"
                                 y3="-1.078377"
                                 z3="0.179437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.800887"
                                 y3="0.02712"
                                 z3="0.824342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.644954"
                                 y3="-0.513237"
                                 z3="-0.564282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.082694"
                                 y3="0.553917"
                                 z3="0.30314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.068334"
                                 y3="1.245443"
                                 z3="1.43747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.863564"
                                 y3="-1.794164"
                                 z3="-0.823742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.882483"
                                 y3="1.740733"
                                 z3="0.586945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.731578"
                                 y3="0.444693"
                                 z3="-0.343621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.744801"
                                 y3="-0.660897"
                                 z3="-1.407067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.733187"
                                 y3="-0.596224"
                                 z3="1.911764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.331742"
                                 y3="-1.652219"
                                 z3="-1.029101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.369051"
                                 y3="1.055959"
                                 z3="-0.357262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.575827"
                                 y3="1.33946"
                                 z3="0.552631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.428346"
                                 y3="-1.940593"
                                 z3="-0.007494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.935568"
                                 y3="1.294336"
                                 z3="-0.181249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.708034"
                                 y3="-1.645093"
                                 z3="-0.216177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.687494"
                                 y3="-0.039148"
                                 z3="-0.272028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.99107"
                                 y3="-1.356108"
                                 z3="-0.455736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.548728"
                                 y3="-1.78333"
                                 z3="0.962974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.985608"
                                 y3="0.005789"
                                 z3="-1.483693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.349996"
                                 y3="0.104194"
                                 z3="1.280883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.70155"
                                 y3="0.978151"
                                 z3="2.449145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.809685"
                                 y3="2.058425"
                                 z3="1.56029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.489396"
                                 y3="-2.532255"
                                 z3="-0.290798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.320316"
                                 y3="-2.343736"
                                 z3="-1.611297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.232406"
                                 y3="2.165265"
                                 z3="-0.373832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.357429"
                                 y3="2.552555"
                                 z3="1.126417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.780346"
                                 y3="-0.960925"
                                 z3="-1.645409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.319983"
                                 y3="-0.24174"
                                 z3="-2.339944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.120736"
                                 y3="-0.996428"
                                 z3="2.740784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.410472"
                                 y3="0.175663"
                                 z3="2.318685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.354918"
                                 y3="-1.4204"
                                 z3="1.518581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.805951"
                                 y3="-1.355124"
                                 z3="-1.978938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.241826"
                                 y3="-2.579213"
                                 z3="-1.220846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.42998"
                                 y3="2.369737"
                                 z3="0.943461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.552575"
                                 y3="0.675849"
                                 z3="1.43482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.124131"
                                 y3="-2.3475"
                                 z3="0.969217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.65006"
                                 y3="2.011999"
                                 z3="0.25664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.751972"
                                 y3="1.620504"
                                 z3="-1.227809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.667564"
                                 y3="-2.146017"
                                 z3="-0.81502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O3/c1-18-11-10-14-13(15(18)7-9-17(18)21)5-3-2-4-12(19)6-8-16(14)20/h3-4,13-15H,5-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,19,17,21,14,18,9,16,12,10,8,20,6,7,4,15,11,5,3,2,1/CRV:2.2,3.3,4.3,12.3,16.3,17.3,19.1,20.1,21.1/rA:43O1O1O1CCCCCCCC3CCCC3CC3CC2C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s1s5;s9s11;s5;s6;s2s7;s15;s14;s16;s17;s3s18;s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 5.927745 0.000000 10.452836 4.901776 0.000000 3.639852 4.442511 7.932468 0.000000 2.489787 5.025175 8.827153 1.568512 0.000000 4.256220 2.928388 6.622460 1.559791 2.620746 0.000000 4.620427 2.435958 5.931458 2.566618 2.977282 1.555863 0.000000 2.963000 4.621356 8.307020 2.648232 1.548183 3.020923 2.528208 0.000000 3.667028 5.333320 9.007921 1.567966 2.457068 2.574942 3.932402 3.871005 0.000000 3.641699 3.202874 7.118205 3.022727 2.583235 2.542071 1.555842 1.541086 4.290713 0.000000 1.254176 5.366368 9.697989 2.443264 1.550706 3.239378 3.870258 2.565125 2.448764 3.265427 0.000000 2.484351 5.522239 9.782953 2.473107 2.518636 3.215765 4.364665 3.812619 1.549561 4.235183 1.534087 0.000000 3.192638 6.511460 9.952336 2.572071 1.562123 3.959151 4.297842 2.527534 3.110353 3.917018 2.484003 3.319481 0.000000 5.715288 3.188382 5.897269 2.596993 4.008590 1.570755 2.589194 4.498976 3.205043 3.949439 4.623580 4.212337 5.127130 0.000000 5.770123 1.262355 4.713200 3.935962 4.454557 2.561533 1.530651 3.882342 5.124045 2.535714 5.137144 5.495559 5.823317 2.976845 0.000000 7.024620 2.441979 3.744100 5.095659 5.541220 3.879873 2.625840 4.728637 6.426584 3.481681 6.433291 6.913189 6.737787 4.060534 1.537721 0.000000 6.772053 3.601580 4.920709 3.437618 4.738170 2.577970 2.851290 4.946263 4.371292 4.386964 5.694505 5.509798 5.668536 1.526231 3.017479 3.519830 0.000000 8.323833 2.888695 2.418429 6.304384 6.927978 4.939151 3.953162 6.218479 7.495320 4.899286 7.715788 8.019578 8.170968 4.731659 2.583566 1.545805 4.096476 0.000000 7.765192 3.492093 3.626122 4.653774 5.850401 3.555953 3.463776 5.822666 5.606609 5.000063 6.771414 6.635205 6.864225 2.511506 3.018023 3.084818 1.329838 3.185640 0.000000 9.203194 3.770792 1.267346 6.678444 7.568505 5.361453 4.678325 7.086167 7.771933 5.910199 8.433268 8.531031 8.717061 4.706138 3.495510 2.653255 3.782528 1.533562 2.549596 0.000000 8.852628 3.864618 2.373605 5.925891 7.048588 4.713272 4.415823 6.860661 6.878468 5.867634 7.930621 7.825091 8.114593 3.715792 3.564091 3.207149 2.666477 2.665197 1.336818 1.501046 0.000000 4.555426 4.980245 7.807302 1.109141 2.205641 2.182305 2.925687 3.109438 2.218392 3.606148 3.381732 3.420480 2.661068 2.742575 4.279956 5.189620 3.135205 6.392087 4.419223 6.592258 5.734511 0.000000 3.874111 2.727595 7.041042 2.183308 2.936447 1.109392 2.152786 3.352944 2.683670 2.703370 3.005454 2.839628 4.409165 2.165884 2.813561 4.313828 3.434347 5.251161 4.239693 5.801227 5.261063 3.082893 0.000000 5.214530 3.290626 5.824001 2.765460 3.184719 2.185356 1.108911 2.678673 4.284878 2.163057 4.406155 4.957600 4.190582 2.901956 2.151244 2.647746 2.646490 4.050999 3.295685 4.609335 4.290192 2.696102 3.071873 0.000000 3.943919 5.117895 8.196150 3.068871 2.180135 3.524397 2.822913 1.108811 4.443849 2.172600 3.493585 4.661730 2.625830 4.811582 4.160597 4.692895 4.934612 6.228647 5.781849 7.018516 6.803897 3.139719 4.114034 2.517435 0.000000 2.565948 5.331150 9.199500 3.547467 2.160532 3.976596 3.494256 1.107080 4.530889 2.182301 2.660619 4.132113 2.832587 5.508393 4.705718 5.525941 6.034153 7.008226 6.878743 7.997806 7.872335 4.087283 4.099561 3.725677 1.784662 0.000000 4.146410 6.356230 9.769348 2.209015 2.875410 3.498868 4.757841 4.390596 1.104750 5.081816 2.987250 2.193916 2.942606 3.990069 6.040216 7.244893 4.961301 8.353735 6.261051 8.548536 7.574160 2.428791 3.759471 4.915483 4.798607 4.996286 0.000000 4.542168 5.213914 8.691724 2.233718 3.432819 2.693289 4.223259 4.716003 1.103354 4.856184 3.372536 2.214230 4.178751 2.801885 5.171263 6.497748 4.097216 7.376767 5.264861 7.497611 6.491866 2.745228 2.705179 4.635475 5.282518 5.447703 1.773698 0.000000 3.216593 3.046225 7.515745 3.356367 2.909883 2.748771 2.187286 2.196739 4.305830 1.107143 3.034327 3.920063 4.370775 4.177214 2.828147 4.005362 4.906310 5.244384 5.483680 6.317833 6.300117 4.180731 2.440499 3.080599 3.098150 2.498010 5.212254 4.800621 0.000000 4.425631 3.486314 6.967545 4.054861 3.526976 3.512864 2.205912 2.175429 5.383103 1.107143 4.241341 5.312166 4.682662 4.775075 2.724305 3.225650 4.966198 4.660786 5.368414 5.841560 6.057252 4.499534 3.700446 2.553190 2.456627 2.538891 6.137834 5.943204 1.779417 0.000000 2.803489 6.594448 10.859110 3.416737 3.315744 4.297758 5.453508 4.661246 2.245769 5.241726 2.184108 1.104164 3.725994 5.195302 6.598653 8.014763 6.495412 9.121246 7.654190 9.611235 8.860543 4.233600 3.919276 6.001506 5.477625 4.824571 2.443481 2.822247 4.896718 6.292039 0.000000 2.829826 5.034428 9.499256 3.013352 3.217833 3.222183 4.381458 4.248199 2.217478 4.293982 2.150792 1.107440 4.286422 4.128299 5.253769 6.754832 5.556352 7.724151 6.543453 8.272666 7.631746 4.052544 2.498748 5.167089 5.200272 4.556642 3.078012 2.438985 3.743961 5.347941 1.769821 0.000000 4.209815 6.681361 9.618654 2.841086 2.196066 4.157695 4.313658 2.798600 3.661744 4.140151 3.458831 4.207934 1.105682 5.153804 5.828239 6.534158 5.398021 7.973538 6.568024 8.423887 7.805440 2.500206 4.838328 3.922838 2.449103 3.289749 3.418357 4.625637 4.823166 4.778842 4.689803 5.140336 0.000000 3.024726 7.108934 10.691968 3.532841 2.201338 4.792203 4.939032 2.721503 4.018456 4.230257 2.760643 3.876104 1.104586 6.085837 6.429502 7.299434 6.631851 8.783933 7.772632 9.462078 8.979401 3.723598 5.120218 4.872802 2.828297 2.585048 3.871770 5.114771 4.616088 4.847502 4.140372 4.802730 1.793149 0.000000 3.503472 7.097661 10.559788 2.822367 2.234344 4.350298 5.006758 3.513085 2.801841 4.787328 2.708306 3.083586 1.104721 5.339401 6.512677 7.522308 6.003803 8.887709 7.276343 9.320909 8.576571 2.883595 4.732855 4.951475 3.695857 3.806798 2.293295 3.845555 5.117451 5.649609 3.225359 4.165158 1.787942 1.786245 0.000000 6.138182 2.743085 5.575722 3.467798 4.772657 2.194345 3.061930 5.166847 3.872025 4.361066 5.148084 4.638786 6.026381 1.102420 2.959770 4.099035 2.148660 4.477257 2.609469 4.439787 3.530599 3.792456 2.303700 3.600547 5.598183 6.103382 4.762926 3.299403 4.373146 5.125099 5.610111 4.288739 6.150066 6.929931 6.234699 0.000000 5.882044 4.228017 6.762971 2.635036 4.186234 2.204959 3.499193 5.003076 2.765412 4.726572 4.700202 3.998181 5.092651 1.106826 4.068805 5.142022 2.160910 5.791007 3.253247 5.625867 4.472000 2.666551 2.702690 3.716124 5.315493 5.986343 3.378447 2.127915 4.920239 5.644294 4.837073 4.023830 5.146634 6.123335 5.075907 1.780712 0.000000 6.994812 2.939318 4.441755 5.583114 5.732714 4.476611 3.035945 4.662929 6.962951 3.390451 6.582338 7.268951 6.907906 4.946689 2.131540 1.111526 4.526205 2.165238 4.188190 3.518026 4.275123 5.751388 4.810984 3.094006 4.612281 5.285024 7.784082 7.163025 3.897453 2.799383 8.353703 7.117769 6.735866 7.314163 7.792993 5.005245 6.026183 0.000000 7.221004 3.294963 3.882416 4.942317 5.427070 3.954052 2.719537 4.655883 6.366838 3.694928 6.535049 7.037056 6.430898 4.052519 2.181002 1.104164 3.192167 2.215147 2.852495 2.825319 3.126071 4.805298 4.635239 2.280754 4.383814 5.539051 7.055147 6.491671 4.451479 3.476386 8.120257 7.041147 6.057104 7.036720 7.219054 4.339273 5.045460 1.767971 0.000000 6.863149 4.462183 5.504343 3.368136 4.589725 2.974189 3.153802 4.829113 4.407107 4.570151 5.753068 5.674315 5.248705 2.259330 3.661020 3.984299 1.100947 4.742438 2.099353 4.423430 3.351520 2.731758 4.000717 2.589831 4.608103 5.936030 4.786063 4.303868 5.265178 5.121550 6.604673 5.927472 4.794032 6.230509 5.584021 3.126926 2.591506 4.894714 3.376074 0.000000 9.069620 3.795253 2.487131 7.237599 7.731665 5.923504 4.794684 6.864312 8.491681 5.549029 8.548018 8.965823 8.934265 5.807538 3.472162 2.200537 5.106094 1.103307 4.167654 2.118512 3.505124 7.302630 6.230120 4.814493 6.798446 7.572942 9.338130 8.428983 5.918141 5.111131 10.069192 8.680045 8.695221 9.471927 9.719233 5.577858 6.869697 2.351267 2.751881 5.652006 0.000000 8.178006 2.386380 2.906689 6.414265 7.049125 4.932147 4.116432 6.412515 7.455773 4.978550 7.626784 7.838273 8.414179 4.737950 2.599014 2.152271 4.423779 1.111477 3.574539 2.131470 3.084394 6.669560 5.011731 4.490676 6.608594 7.142872 8.400048 7.261883 5.086262 4.826829 8.924047 7.397117 8.356565 9.016134 9.083580 4.254127 5.795524 2.650175 3.069286 5.241901 1.778600 0.000000 9.771948 4.794913 2.528676 6.721953 7.949075 5.563424 5.436999 7.870707 7.539348 6.919202 8.802249 8.562943 8.967153 4.369098 4.619781 4.288867 3.344672 3.574005 2.109335 2.175807 1.100311 6.475731 6.085700 5.300722 7.809021 8.901050 8.182908 7.035881 7.320618 7.148168 9.558085 8.351800 8.638456 9.880336 9.347588 4.110021 4.945145 5.337703 4.183047 3.972407 4.293933 3.898126 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H22O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.362384"
                                 y3="-1.337765"
                                 z3="-0.980177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.497797"
                                 y3="-0.858194"
                                 z3="-1.732804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.943308"
                                 y3="-0.001488"
                                 z3="0.146264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.924712"
                                 y3="0.965686"
                                 z3="0.434174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.862991"
                                 y3="-0.264357"
                                 z3="0.692742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.630808"
                                 y3="0.614042"
                                 z3="-0.362761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.048971"
                                 y3="-0.660432"
                                 z3="0.215448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.16246"
                                 y3="-1.613601"
                                 z3="0.985433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.836094"
                                 y3="1.943141"
                                 z3="-0.385876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.925744"
                                 y3="-1.867764"
                                 z3="0.101757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.720512"
                                 y3="-0.330496"
                                 z3="-0.597597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.675655"
                                 y3="1.026712"
                                 z3="-1.311316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.861318"
                                 y3="0.0441"
                                 z3="1.853958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.366408"
                                 y3="1.825478"
                                 z3="-0.435253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.374728"
                                 y3="-0.975007"
                                 z3="-0.481906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.526532"
                                 y3="-1.514133"
                                 z3="0.382546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.398871"
                                 y3="1.806095"
                                 z3="0.688591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.927319"
                                 y3="-1.283545"
                                 z3="-0.229121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.690101"
                                 y3="1.56476"
                                 z3="0.481337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.676976"
                                 y3="0.013716"
                                 z3="0.097896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.986479"
                                 y3="1.338207"
                                 z3="0.246479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.629913"
                                 y3="1.421523"
                                 z3="1.401387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.91366"
                                 y3="0.374449"
                                 z3="-1.40839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.255458"
                                 y3="-0.502717"
                                 z3="1.293488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.857823"
                                 y3="-1.641748"
                                 z3="2.051203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.90594"
                                 y3="-2.419824"
                                 z3="0.834212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.496038"
                                 y3="2.511929"
                                 z3="0.293408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.249543"
                                 y3="2.683012"
                                 z3="-0.956786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.215834"
                                 y3="-2.004994"
                                 z3="-0.957857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.429887"
                                 y3="-2.803571"
                                 z3="0.424492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.696588"
                                 y3="1.393439"
                                 z3="-1.517189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.194073"
                                 y3="0.877636"
                                 z3="-2.297357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.30121"
                                 y3="0.191354"
                                 z3="2.795833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.557953"
                                 y3="-0.802193"
                                 z3="1.990325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.462447"
                                 y3="0.952365"
                                 z3="1.669277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.897723"
                                 y3="1.79778"
                                 z3="-1.400792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.199123"
                                 y3="2.776084"
                                 z3="-0.395415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.362571"
                                 y3="-2.610562"
                                 z3="0.462865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.447656"
                                 y3="-1.120959"
                                 z3="1.411317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.035126"
                                 y3="1.929804"
                                 z3="1.720322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.617876"
                                 y3="-2.10299"
                                 z3="0.033417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.807898"
                                 y3="-1.304479"
                                 z3="-1.333966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.679404"
                                 y3="2.188613"
                                 z3="0.160748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O3/c1-18-11-10-14-13(15(18)7-9-17(18)21)5-3-2-4-12(19)6-8-16(14)20/h3-4,13-15H,5-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,19,17,21,14,18,9,16,12,10,8,20,6,7,4,15,11,5,3,2,1/CRV:2.2,3.3,4.3,12.3,16.3,17.3,19.1,20.1,21.1/rA:43O1O1O1CCCCCCCC3CCCC3CC3CC2C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s1s5;s9s11;s5;s6;s2s7;s15;s14;s16;s17;s3s18;s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7517703 0.1697667 0.1568882</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= 14535 NPrTT= 73660 LenC2= 13028 LenP2D= 42204.</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= 254 RedAO= T EigKep= 1.08D-03 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43.</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">-923.070568178019</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.208964723613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138396545594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.302875754951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093911031337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.413030751625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.889845003326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.434277288760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.021246537135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.448101340405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013824051645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.481615443099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033514102694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.515708628606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034093185507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516666513904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000957885298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516695207376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028693472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516702657725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007450349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516693051156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009606569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516692296191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000754965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516693717187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001420995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516693907690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516693988514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516693995277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516693995598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516693995684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.516693995740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-923.516693996</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.188350480701e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.588643283334e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.027262009432e+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=532916521.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215656 IEndB=      215656 NGot=   939524096 MDV=   414898136</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898136 LenY=   414833179</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=  32385 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523408 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=532713468.</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= 32385 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.40D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.89D+02 2.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.84D-01 6.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.68D-04 1.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.73D-08 9.66D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.15D-12 1.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.03D-15 2.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 596 with 132 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 196.68 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">268.446 9.102 173.027 2.759 -0.737 148.568</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">460.049 27.126 301.262 9.438 8.226 290.189</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">PT4884.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-20T03:37:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.76550 -18.76525 -18.75410 -9.99784 -9.99610 -9.99294 -9.94786 -9.93799 -9.93153 -9.93024 -9.92403 -9.92339 -9.92226 -9.92149 -9.92006 -9.91501 -9.91429 -9.91203 -9.91109 -9.90642 -9.90559 -0.96193 -0.96117 -0.94931 -0.80156 -0.76412 -0.74378 -0.73240 -0.71946 -0.69139 -0.67275 -0.64921 -0.62730 -0.60578 -0.60186 -0.55962 -0.55407 -0.53031 -0.51031 -0.48716 -0.46935 -0.46401 -0.44936 -0.44539 -0.44179 -0.42714 -0.42098 -0.41555 -0.40604 -0.40041 -0.39535 -0.38909 -0.38498 -0.37355 -0.36639 -0.36239 -0.35638 -0.35513 -0.35215 -0.34465 -0.33959 -0.33325 -0.33255 -0.32638 -0.32256 -0.31255 -0.30854 -0.30574 -0.29993 -0.29507 -0.28125 -0.27424 -0.25168 -0.24596 -0.21091 -0.20501 -0.20144</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.09423 -0.07642 -0.07408 -0.04117 0.00385 0.05410 0.06230 0.06897 0.07251 0.08490 0.08766 0.09712 0.10128 0.10488 0.10783 0.11241 0.11710 0.12176 0.12760 0.12843 0.13315 0.13539 0.14338 0.14809 0.14844 0.15545 0.16166 0.16617 0.16910 0.17732 0.17902 0.18532 0.18609 0.19315 0.19655 0.19939 0.20791 0.21438 0.21935 0.22149 0.23207 0.23355 0.24138 0.25019 0.26013 0.26672 0.26888 0.27101 0.27942 0.28689 0.29004 0.29247 0.29971 0.30353 0.31048 0.31517 0.31888 0.33074 0.33795 0.34327 0.34968 0.35549 0.36342 0.37190 0.37609 0.37926 0.38427 0.39001 0.40229 0.40730 0.41986 0.42782 0.43421 0.43617 0.43942 0.44391 0.45218 0.46247 0.47007 0.47748 0.48004 0.48890 0.49607 0.50425 0.51368 0.51805 0.52690 0.53120 0.54268 0.54931 0.55432 0.56792 0.57776 0.59036 0.60282 0.61875 0.64097 0.65284 0.65822 0.68095 0.70313 0.73194 0.74609 0.76255 0.77314 0.79639 0.81946 0.82678 0.83660 0.84594 0.85301 0.86241 0.86559 0.89002 0.90700 0.92059 0.92696 0.94359 0.94796 0.94963 0.97068 0.98567 0.99477 1.01300 1.02100 1.02425 1.04141 1.05144 1.07595 1.09097 1.09506 1.10985 1.11180 1.13555 1.14349 1.15845 1.16503 1.18131 1.19356 1.20974 1.22731 1.25306 1.26875 1.28031 1.29179 1.30748 1.33140 1.35279 1.38955 1.43414 1.48889 1.49994 1.55554 1.66830 1.72248 1.75592 22.32949 22.42167 22.47083 22.49547 22.56132 22.57643 22.59278 22.60248 22.62561 22.64936 22.65187 22.65775 22.66535 22.68373 22.69188 22.71173 22.72351 22.75881 41.54199 41.55297 41.56833</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.185714 -0.208052 -0.222047 -0.226723 0.265618 -0.098415 -0.098236 -0.503998 -0.502341 -0.508545 0.088619 -0.540389 -0.765312 -0.521992 0.151393 -0.537988 -0.285232 -0.491570 0.209357 0.199866 -0.461405 0.239402 0.253280 0.209743 0.201893 0.247704 0.229993 0.225715 0.247447 0.210422 0.260447 0.255670 0.221699 0.240907 0.226283 0.256336 0.209354 0.244159 0.242216 0.254923 0.241954 0.270091 0.253467</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.185714 -0.208052 -0.222047 0.012679 0.265618 0.154865 0.111507 -0.054401 -0.046632 -0.050676 0.088619 -0.024271 -0.076424 -0.056302 0.151393 -0.051614 -0.030309 0.020476 0.209357 0.199866 -0.207938</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">1.46908374e+00 8.58948299e-01 1.33450988e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.68446318e+02 9.10168451e+00 1.73026703e+02 2.75889609e+00 -7.36702359e-01 1.48567849e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.9415 -6.2716 -0.0008 -0.0007 -0.0004 9.3950 34.3926 49.5823 57.0998</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">34.2131 49.3470 57.0442 77.2768 88.9377 127.2019 136.5672 162.5058 172.5343 188.3488 222.3830 224.9519 230.0889 242.4091 260.4162 273.2030 281.1839 298.1710 322.1376 358.6678 385.7256 403.6091 444.6516 465.3926 477.4479 492.0708 513.5008 534.7279 552.1508 559.1134 583.2707 599.6079 610.5361 641.9813 687.0699 700.2518 740.7138 782.7215 787.5645 831.2282 837.7153 851.3100 864.3947 884.2981 900.6299 909.2078 934.1692 940.0527 957.8947 965.3398 991.6217 1004.3475 1013.2615 1019.8530 1033.6007 1044.2682 1067.6394 1072.0854 1082.8936 1093.5184 1100.3227 1111.5989 1134.0378 1150.1011 1158.0977 1166.8216 1188.6801 1194.3584 1209.8235 1228.3916 1236.5630 1241.5872 1258.8120 1266.5313 1273.8685 1275.0782 1284.3298 1296.5978 1307.9454 1314.6505 1322.0378 1325.8503 1332.2264 1336.4267 1345.1620 1349.1179 1383.4330 1390.7875 1430.7430 1431.8191 1436.9383 1456.5818 1460.6707 1469.6839 1472.1590 1475.9321 1492.6313 1567.1174 1617.1943 1652.8546 1974.9654 2964.5743 2967.6974 2969.3183 2974.0162 2977.9648 2979.1109 2985.7730 2992.8061 3001.2672 3002.1795 3020.6256 3033.6774 3048.5274 3053.5934 3061.4201 3068.2988 3071.0718 3075.1172 3078.4506 3083.5981 3083.9812 3093.8166</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">6.8275 4.0338 6.8895 5.2711 4.7268 3.5654 3.8048 3.4116 3.8172 3.0732 1.6872 2.3339 1.9198 2.7820 3.1327 3.5044 3.0901 2.5275 2.5737 3.1302 2.8773 3.5215 4.2895 3.9396 3.1359 3.4679 2.6511 3.1780 3.4579 2.4924 3.4388 3.7575 3.2957 4.4692 3.2946 2.9021 3.4210 1.9650 2.0378 2.2757 2.5163 2.3119 2.2305 2.3934 2.1342 1.4268 2.1184 2.1619 1.8983 2.3802 2.0158 1.8093 2.6455 3.0534 2.2019 2.3240 2.2775 2.0597 2.4508 2.4981 1.7196 2.1874 1.5843 1.8205 1.5441 1.4076 1.6308 1.5004 1.3922 1.6556 1.6127 1.3105 1.4859 1.8264 1.3576 1.3590 1.5991 1.3300 1.4876 1.3379 1.3569 1.3932 1.5988 1.3305 1.4752 1.4721 1.2065 2.6491 1.0772 1.0738 1.0923 1.0803 1.0930 1.0669 1.0836 1.0601 1.0748 9.0974 7.6833 11.6451 10.5955 1.0658 1.0678 1.0803 1.0606 1.0758 1.0414 1.0630 1.0810 1.0639 1.0660 1.0638 1.0992 1.1031 1.0920 1.0975 1.0915 1.0929 1.1006 1.1011 1.0955 1.0997 1.0878</array>
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                        y3="2.011999"
                        z3="0.25664"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.751972"
                        y3="1.620504"
                        z3="-1.227809"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.667564"
                        y3="-2.146017"
                        z3="-0.81502"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22O3/c1-18-11-10-14-13(15(18)7-9-17(18)21)5-3-2-4-12(19)6-8-16(14)20/h3-4,13-15H,5-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,19,17,21,14,18,9,16,12,10,8,20,6,7,4,15,11,5,3,2,1/CRV:2.2,3.3,4.3,12.3,16.3,17.3,19.1,20.1,21.1/rA:43O1O1O1CCCCCCCC3CCCC3CC3CC2C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s1s5;s9s11;s5;s6;s2s7;s15;s14;s16;s17;s3s18;s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
