<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182980</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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="0.61103"
                        y3="-1.35388"
                        z3="-0.00002"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.58173"
                        y3="0.65106"
                        z3="-1.15624"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.58195"
                        y3="0.65139"
                        z3="1.15561"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.64281"
                        y3="0.01239"
                        z3="-0.00043"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.2033"
                        y3="0.03501"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.06346"
                        y3="-1.42201"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.03197"
                        y3="0.71576"
                        z3="-1.23564"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.0322"
                        y3="0.71617"
                        z3="1.23467"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.09664"
                        y3="-0.02492"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.74381"
                        y3="-0.6804"
                        z3="-1.25332"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.71196"
                        y3="1.48913"
                        z3="-0.00087"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.74411"
                        y3="-0.68007"
                        z3="1.25219"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.40455"
                        y3="-0.02383"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.11021"
                        y3="-1.23487"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.08585"
                        y3="1.20149"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.50505"
                        y3="-1.22211"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.48106"
                        y3="1.21726"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.19527"
                        y3="0.00469"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.61587"
                        y3="0.01877"
                        z3="0.00031"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.82212"
                        y3="0.03135"
                        z3="0.00033"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.31896"
                        y3="-1.99508"
                        z3="-0.90707"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.31912"
                        y3="-1.99481"
                        z3="0.90689"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.26547"
                        y3="1.79229"
                        z3="-1.28357"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.28571"
                        y3="0.22161"
                        z3="-2.18827"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.28615"
                        y3="0.22236"
                        z3="2.18743"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.26569"
                        y3="1.79273"
                        z3="1.28217"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.43605"
                        y3="-1.73031"
                        z3="-1.29599"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.84027"
                        y3="-0.67128"
                        z3="-1.26762"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.41176"
                        y3="-0.20049"
                        z3="-2.17985"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3796"
                        y3="2.0438"
                        z3="-0.88447"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.80812"
                        y3="1.52105"
                        z3="-0.00106"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.37991"
                        y3="2.04403"
                        z3="0.8827"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.41223"
                        y3="-0.19996"
                        z3="2.17867"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.84057"
                        y3="-0.67089"
                        z3="1.26626"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.43643"
                        y3="-1.72999"
                        z3="1.29517"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.56086"
                        y3="-2.18058"
                        z3="-0.00032"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.51813"
                        y3="2.13432"
                        z3="0.00032"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.06139"
                        y3="-2.15841"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.01842"
                        y3="2.16456"
                        z3="0.00049"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.85513"
                        y3="0.04147"
                        z3="-0.00065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18009999999987</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/C17H20O3/c1-5-13-6-8-14(9-7-13)17-18-10-16(11-19-17,12-20-17)15(2,3)4/h1,6-9H,10-12H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,11,12,19,16,17,14,15,6,7,8,18,13,5,4,9,1,2,3/E:(2,3,4)(6,7)(8,9)(10,11,12)(18,19,20)/CRV:1.2,5.2,6.3,7.3,8.3,9.3,13.3,14.3/rA:40OOOCCCCCCCCCC3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s1s2s3;s5;s5;s5;s9;s13;s13;s14;s15;s16s17;s18;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s20;/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-10583.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=000182980.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">000182980</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 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="40">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">6 9 7 9 8 9 5 6 7 8 10 11 12 21 22 23 24 25 26 13 27 28 29 30 31 32 33 34 35 14 15 16 36 17 37 18 38 18 39 19 20 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.454 1.425 1.4539 1.4243 1.4539 1.4244 1.5606 1.547 1.5471 1.5471 1.5405 1.5405 1.5405 1.1028 1.1028 1.1026 1.1028 1.1028 1.1026 1.5012 1.0949 1.0966 1.095 1.0949 1.0966 1.0949 1.095 1.0966 1.0949 1.4016 1.402 1.3949 1.0937 1.3953 1.092 1.4076 1.0891 1.4073 1.0891 1.4207 1.2063 1.0331</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">6 7 8 5 5 5 6 6 7 4 4 4 10 10 11 1 1 1 4 4 21 2 2 2 4 4 23 3 3 3 4 4 25 1 1 1 2 2 3 5 5 5 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 9 9 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">9 9 9 6 7 8 7 8 8 10 11 12 11 12 12 4 21 22 21 22 22 4 23 24 23 24 24 4 25 26 25 26 26 2 3 13 3 13 13 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 17 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">113.8451 113.9017 113.9013 112.8241 112.8368 112.8379 105.8917 105.8928 105.9461 110.1316 110.1106 110.1327 108.8053 108.8174 108.8063 109.308 104.8238 104.823 113.2605 113.2613 110.6576 109.2695 104.8965 104.8779 113.264 113.274 110.5623 109.2696 104.8769 104.8967 113.2746 113.2636 110.5628 108.6478 108.6467 111.2011 108.4954 109.8947 109.8956 112.2329 110.9503 112.2184 106.7683 107.581 106.7696 112.2151 110.9477 112.2153 106.77 107.6042 106.7698 112.219 110.9505 112.2331 106.7692 107.5805 106.7679 120.1869 119.1165 120.6966 119.7047 119.6198 120.6755 119.722 119.6004 120.6776 119.8868 120.1941 119.9191 119.8511 120.2117 119.9373 120.1389 119.9304 119.9308</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="4">A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">18 19 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">19 20 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">20 40 20 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9701</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0359</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9934</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9103</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">9 9 9 6 6 6 9 9 9 7 7 7 9 9 9 8 8 8 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 1 1 2 2 3 3 9 9 15 15 9 9 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 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 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">6 6 6 9 9 9 7 7 7 9 9 9 8 8 8 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">4 21 22 2 3 13 4 23 24 1 3 13 4 25 26 1 2 13 10 11 12 10 11 12 10 11 12 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 15 14 15 14 15 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 19 17 19 16 19 16 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">0.0002 -121.7068 121.7079 58.9267 -58.9279 179.9992 -0.1467 -121.8795 121.5871 -58.8487 59.102 179.2788 0.1421 -121.5919 121.8745 58.8523 -59.0991 -179.2754 60.0104 -179.9999 -60.0083 -59.9618 60.0279 -179.9805 179.9849 -60.0255 59.9661 -179.9994 -63.5326 63.5343 -56.1074 60.3594 -172.5737 56.1064 172.5732 -60.3599 -179.9276 -63.3933 63.5553 56.1884 172.7226 -60.3288 -55.9882 60.5461 -172.5053 179.9294 -63.5543 63.3952 -56.185 60.3313 -172.7193 55.9907 172.507 -60.5435 -60.7119 179.9318 60.5836 178.5119 59.1556 -60.1927 60.0992 -59.2571 -178.6054 -60.6514 -179.9962 60.6591 60.1378 -59.207 -178.5517 178.5575 59.2127 -60.132 -60.5801 -179.9284 60.7155 178.6095 59.2612 -60.0949 60.1975 -59.1509 -178.507 -0.0173 179.9827 120.3211 -59.6789 -120.3549 59.6451 -179.9991 0.0022 0.0009 -179.9978 179.9991 -0.0022 -0.0009 179.9978 0.0003 -179.9997 179.999 -0.001 -0.0002 179.9997 -179.9989 0.001 -0.0014 -179.9978 179.9986 0.0022 0.0013 179.9977 -179.9986 -0.0022</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">240</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12880 NPrTT= 65460 LenC2= 11222 LenP2D= 36258.</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= 240 RedAO= T EigKep= 7.10D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 7 out of a maximum of 240</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="114">0.00230 0.00230 0.00230 0.00239 0.00706 0.00750 0.00988 0.01023 0.01030 0.01539 0.01990 0.02021 0.02060 0.02070 0.02090 0.02097 0.02115 0.02119 0.03219 0.03886 0.03966 0.04012 0.04452 0.04642 0.04653 0.05011 0.05042 0.05161 0.05168 0.05174 0.05451 0.05576 0.05577 0.05581 0.05687 0.05697 0.06324 0.07787 0.07893 0.08284 0.10031 0.10882 0.10917 0.11244 0.11521 0.11570 0.11662 0.12022 0.12365 0.14363 0.14626 0.15360 0.15860 0.15916 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16066 0.16900 0.19681 0.19835 0.21654 0.22013 0.22987 0.23963 0.24604 0.25217 0.26769 0.26970 0.27269 0.28471 0.28736 0.29227 0.30653 0.32793 0.32898 0.33125 0.33373 0.33379 0.33379 0.33395 0.33410 0.33654 0.34010 0.34061 0.34062 0.34242 0.34245 0.34249 0.34250 0.34337 0.34384 0.34578 0.34735 0.34916 0.34939 0.35232 0.39617 0.39714 0.41302 0.41593 0.42153 0.42391 0.44751 0.44856 0.45631 0.47035 1.00198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.46853280D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00074193 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="232">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="232">2.81962 2.74729 2.82507 2.77157 2.82507 2.77156 3.00508 2.93806 2.93815 2.93815 2.94358 2.94346 2.94358 2.08679 2.08678 2.08739 2.08702 2.08702 2.08739 2.85316 2.08730 2.08916 2.08710 2.08730 2.08884 2.08730 2.08710 2.08916 2.08730 2.66868 2.67388 2.66145 2.06517 2.65816 2.06673 2.69124 2.06860 2.69348 2.06847 2.71519 2.33477 2.02980 1.94440 1.94121 1.94121 1.96065 1.96235 1.96233 1.85849 1.85849 1.85351 1.93914 1.93818 1.93914 1.88174 1.88139 1.88174 1.92559 1.86212 1.86213 1.94957 1.94955 1.91083 1.92370 1.86427 1.86299 1.94754 1.95095 1.91050 1.92370 1.86299 1.86427 1.95096 1.94754 1.91049 1.92135 1.92135 1.92391 1.90647 1.89514 1.89514 1.96032 1.90650 1.96049 1.87196 1.88810 1.87239 1.96029 1.90560 1.96029 1.87283 1.88801 1.87282 1.96050 1.90650 1.96031 1.87239 1.88810 1.87195 2.12068 2.07020 2.09230 2.09645 2.07877 2.10796 2.09851 2.08211 2.10256 2.10397 2.09957 2.07965 2.10172 2.10120 2.08027 2.07343 2.10554 2.10422 3.14080 3.14110 3.14157 3.14150 -0.00016 -2.12106 2.12072 1.05144 -1.05124 -3.14150 -0.00347 -2.12214 2.11855 -1.05030 1.06132 3.12526 0.00314 -2.11888 2.12182 1.05050 -1.06112 -3.12506 1.04777 -3.14108 -1.04675 -1.04838 1.04595 3.14028 -3.13927 -1.04494 1.04939 -3.14151 -1.07335 1.07352 -0.98614 1.08202 -3.05429 0.98632 3.05448 -1.08183 3.13831 -1.07655 1.06942 0.98400 3.05232 -1.08489 -0.99188 1.07644 -3.06077 -3.13811 -1.06922 1.07675 -0.98381 1.08508 -3.05213 0.99207 3.06096 -1.07625 -1.07137 3.13713 1.06181 3.08427 1.00959 -1.06574 1.05713 -1.01755 -3.09288 -1.06620 -3.14135 1.06669 1.06194 -1.01321 -3.08836 3.08885 1.01370 -1.06144 -1.06123 -3.13657 1.07195 3.09346 1.01812 -1.05655 1.06632 -1.00902 -3.08369 -0.00029 3.14133 2.10575 -1.03581 -2.10633 1.03529 -3.14157 0.00003 0.00000 -3.14159 3.14157 -0.00004 0.00000 3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000</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">0.000161 0.000026 0.004006 0.000742</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">-4.759582e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">6 9 7 9 8 9 5 6 7 8 10 11 12 21 22 23 24 25 26 13 27 28 29 30 31 32 33 34 35 14 15 16 36 17 37 18 38 18 39 19 20 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4921 1.4538 1.495 1.4667 1.495 1.4666 1.5902 1.5548 1.5548 1.5548 1.5577 1.5576 1.5577 1.1043 1.1043 1.1046 1.1044 1.1044 1.1046 1.5098 1.1046 1.1055 1.1044 1.1046 1.1054 1.1046 1.1044 1.1055 1.1046 1.4122 1.415 1.4084 1.0928 1.4066 1.0937 1.4241 1.0947 1.4253 1.0946 1.4368 1.2355 1.0741</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">6 7 8 5 5 5 6 6 7 4 4 4 10 10 11 1 1 1 4 4 21 2 2 2 4 4 23 3 3 3 4 4 25 1 1 1 2 2 3 5 5 5 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 9 9 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">9 9 9 6 7 8 7 8 8 10 11 12 11 12 12 4 21 22 21 22 22 4 23 24 23 24 24 4 25 26 25 26 26 2 3 13 3 13 13 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 17 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">111.4057 111.2231 111.2232 112.337 112.4342 112.4333 106.4837 106.4837 106.1983 111.1046 111.0496 111.1044 107.8157 107.7957 107.8158 110.328 106.6919 106.6921 111.702 111.7011 109.4826 110.2196 106.815 106.7416 111.5859 111.7814 109.4634 110.2197 106.7415 106.815 111.7817 111.5859 109.4631 110.0852 110.0855 110.2321 109.2329 108.5836 108.5837 112.3178 109.2342 112.328 107.2555 108.1804 107.2798 112.3162 109.1827 112.3164 107.3051 108.1753 107.3047 112.3284 109.2341 112.3176 107.2802 108.1803 107.2551 121.5062 118.6139 119.8799 120.1178 119.105 120.7773 120.2358 119.2961 120.4681 120.5484 120.2966 119.155 120.4194 120.3901 119.1905 118.7987 120.6386 120.5627</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">18 19 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">19 20 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">20 40 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9543</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9716</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9987</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">9 9 9 6 6 6 9 9 9 7 7 7 9 9 9 8 8 8 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 1 1 2 2 3 3 9 9 15 15 9 9 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 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 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">6 6 6 9 9 9 7 7 7 9 9 9 8 8 8 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">4 21 22 2 3 13 4 23 24 1 3 13 4 25 26 1 2 13 10 11 12 10 11 12 10 11 12 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 15 14 15 14 15 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 19 17 19 16 19 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-0.0094 -121.5279 121.5082 60.243 -60.2317 -179.9945 -0.1986 -121.5895 121.3842 -60.1779 60.8091 179.0641 0.1801 -121.403 121.5711 60.189 -60.7979 -179.0528 60.033 -179.9708 -59.9745 -60.0676 59.9286 179.9249 -179.867 -59.8708 60.1254 -179.9953 -61.4985 61.5081 -56.5015 61.9953 -174.9981 56.512 175.0088 -61.9846 179.812 -61.6818 61.2734 56.3788 174.885 -62.1599 -56.8308 61.6754 -175.3695 -179.8007 -61.262 61.693 -56.368 62.1707 -174.8743 56.8416 175.3803 -61.6647 -61.3849 179.7444 60.8371 176.7158 57.8452 -61.0621 60.569 -58.3016 -177.2089 -61.0887 -179.9861 61.1168 60.8446 -58.0528 -176.9499 176.9782 58.0807 -60.8163 -60.8039 -179.7119 61.4182 177.242 58.3339 -60.536 61.0954 -57.8127 -176.6826 -0.0165 179.9851 120.6507 -59.3477 -120.684 59.3175 -179.9986 0.002 -0.0002 -179.9996 179.9985 -0.0024 0.0001 179.9992 0.0002 -179.9997 179.9996 -0.0003 0.0001 179.9999 -179.999 0.0008 0.0 -179.9997 179.9998 0.0001 -0.0001 179.9996 -179.9999</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.611025"
                                 y3="-1.35388"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.581725"
                                 y3="0.651055"
                                 z3="-1.156245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.581949"
                                 y3="0.651392"
                                 z3="1.155612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.642814"
                                 y3="0.012392"
                                 z3="-0.000429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.2033"
                                 y3="0.035011"
                                 z3="-0.000602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.063461"
                                 y3="-1.422011"
                                 z3="-0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.031966"
                                 y3="0.715758"
                                 z3="-1.235641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.032205"
                                 y3="0.716172"
                                 z3="1.234671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.09664"
                                 y3="-0.024923"
                                 z3="-0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.743805"
                                 y3="-0.680397"
                                 z3="-1.25332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.711961"
                                 y3="1.489134"
                                 z3="-0.000872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.744108"
                                 y3="-0.680067"
                                 z3="1.252185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.404553"
                                 y3="-0.023829"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.110207"
                                 y3="-1.234868"
                                 z3="-0.000167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.085852"
                                 y3="1.201495"
                                 z3="0.000195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.505048"
                                 y3="-1.22211"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.481055"
                                 y3="1.217258"
                                 z3="0.000299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.195265"
                                 y3="0.004692"
                                 z3="0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.615875"
                                 y3="0.018766"
                                 z3="0.00031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.822119"
                                 y3="0.031345"
                                 z3="0.000328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.318958"
                                 y3="-1.995075"
                                 z3="-0.907074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.319122"
                                 y3="-1.994807"
                                 z3="0.906892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.26547"
                                 y3="1.79229"
                                 z3="-1.283573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.28571"
                                 y3="0.221605"
                                 z3="-2.188273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.286153"
                                 y3="0.222361"
                                 z3="2.187427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.265686"
                                 y3="1.792731"
                                 z3="1.282168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.436051"
                                 y3="-1.730309"
                                 z3="-1.295988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.840267"
                                 y3="-0.671283"
                                 z3="-1.26762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.411762"
                                 y3="-0.200488"
                                 z3="-2.179845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.379605"
                                 y3="2.043803"
                                 z3="-0.884472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.808116"
                                 y3="1.521046"
                                 z3="-0.001064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.379911"
                                 y3="2.044028"
                                 z3="0.882702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.412232"
                                 y3="-0.199961"
                                 z3="2.178671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.840573"
                                 y3="-0.670888"
                                 z3="1.266261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.436428"
                                 y3="-1.729989"
                                 z3="1.295174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.560862"
                                 y3="-2.180578"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.518133"
                                 y3="2.134317"
                                 z3="0.000321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.061386"
                                 y3="-2.158414"
                                 z3="-0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.018416"
                                 y3="2.164556"
                                 z3="0.000492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.855131"
                                 y3="0.041469"
                                 z3="-0.000648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O3/c1-5-13-6-8-14(9-7-13)17-18-10-16(11-19-17,12-20-17)15(2,3)4/h1,6-9H,10-12H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,11,12,19,16,17,14,15,6,7,8,18,13,5,4,9,1,2,3/E:(2,3,4)(6,7)(8,9)(10,11,12)(18,19,20)/CRV:1.2,5.2,6.3,7.3,8.3,9.3,13.3,14.3/rA:40OOOCCCCCCCCCC3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s1s2s3;s5;s5;s5;s9;s13;s13;s14;s15;s16s17;s18;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.314623 0.000000 2.314615 2.311857 0.000000 2.448442 2.447834 2.447839 0.000000 3.851423 3.851081 3.851096 1.560650 0.000000 1.454033 2.798159 2.798154 1.546985 2.588788 0.000000 2.798077 1.453853 2.797281 1.547129 2.589098 2.469308 0.000000 2.798094 2.797251 1.453853 1.547133 2.589118 2.469330 2.470312 0.000000 1.425033 1.424341 1.424351 2.546447 4.107097 2.412517 2.412564 2.412568 0.000000 4.370837 4.370938 4.989756 2.542411 1.540538 3.050355 3.050186 3.936150 4.857587 0.000000 4.990031 4.369910 4.369927 2.542073 1.540523 3.935647 3.050432 3.050431 4.857320 2.505295 0.000000 4.370860 4.989775 4.371004 2.542435 1.540547 3.050360 3.936155 3.050280 4.857631 2.505505 2.505318 0.000000 2.414869 2.395321 2.395342 4.047529 5.608162 3.739256 3.726036 3.726048 1.501193 6.309048 6.300857 6.309102 0.000000 2.723833 3.484210 3.484466 4.913946 6.439951 4.177862 4.742250 4.742463 2.516772 6.989657 7.345894 6.989837 1.401629 0.000000 3.715251 2.959105 2.958845 4.875884 6.396414 4.909133 4.326622 4.326415 2.503472 7.194236 6.803896 7.194172 1.401994 2.436485 0.000000 4.118182 4.641898 4.642105 6.270582 7.810185 5.572096 5.995040 5.995221 3.795446 8.361081 8.652750 8.361251 2.418255 1.394899 2.808555 0.000000 4.832791 4.261967 4.261802 6.241272 7.774768 6.140635 5.672076 5.671931 3.787204 8.533521 8.197526 8.533485 2.419123 2.809296 1.395292 2.439486 0.000000 4.994611 4.957286 4.957325 6.838083 8.398620 6.419278 6.388366 6.388397 4.292007 9.052487 9.030074 9.052561 2.790858 2.425691 2.425275 1.407637 1.407271 0.000000 6.376397 6.336218 6.336242 8.258691 9.819188 7.813325 7.778357 7.778377 5.712682 10.458651 10.431979 10.458719 4.211537 3.723078 3.722890 2.448543 2.448232 1.420680 0.000000 7.561116 7.519216 7.519266 9.464952 11.025420 9.003653 8.966095 8.966139 6.918988 11.655420 11.625840 11.655508 5.417847 4.879079 4.878676 3.545999 3.545292 2.626989 1.206310 0.000000 2.037379 3.175227 3.778315 2.226390 2.914393 1.102809 2.745712 3.467010 3.105263 2.779955 4.322890 3.503284 4.309645 4.584528 5.517567 5.944677 6.691977 6.874390 8.236533 9.406862 0.000000 2.037368 3.778316 3.175217 2.226400 2.914418 1.102809 3.466997 2.745754 3.105261 3.503324 4.322911 2.779987 4.309646 4.584672 5.517449 5.944795 6.691885 6.874402 8.236537 9.406882 1.813966 0.000000 3.779297 2.038045 3.175770 2.226406 2.913628 3.466945 1.102607 2.748453 3.106959 3.501034 2.778946 4.322761 4.291246 5.473332 4.575052 6.635728 5.916210 6.825289 8.179813 9.345245 3.806409 4.375285 0.000000 3.174142 2.037909 3.777444 2.226647 2.915111 2.745677 1.102761 3.467767 3.104926 2.780283 3.504004 4.323596 4.297280 5.121836 4.985993 6.356528 6.247940 6.843925 8.201590 9.369030 2.560517 3.807052 1.812717 0.000000 3.174194 3.777432 2.037896 2.226658 2.915137 2.745734 3.467773 1.102761 3.104952 4.323629 3.503985 2.780395 4.297320 5.122213 4.985691 6.356856 6.247723 6.843998 8.201645 9.369125 3.807103 2.560604 3.809586 4.375700 0.000000 3.779295 3.175690 2.038048 2.226407 2.913662 3.466959 2.748428 1.102610 3.106933 4.322746 2.778961 3.501172 4.291226 5.473498 4.574811 6.635869 5.916028 6.825286 8.179799 9.345255 4.375282 3.806459 2.565741 3.809567 1.812726 0.000000 4.056114 4.532797 5.151402 2.816235 2.201943 2.720923 3.430235 4.262391 4.839210 1.094919 3.481130 2.773282 6.221269 6.691645 7.267103 8.062180 8.546875 8.898867 10.284983 11.468664 2.168741 3.066599 4.137666 3.038109 4.535324 4.875365 0.000000 5.423811 5.423398 5.938976 3.506692 2.187201 4.053928 4.053155 4.763174 5.917216 1.096593 2.746839 2.747919 7.383316 8.070570 8.242452 9.446958 9.594855 10.137855 11.546731 12.745093 3.779158 4.344960 4.341500 3.778853 5.036633 5.034919 1.759023 0.000000 4.530735 4.054882 5.149606 2.815022 2.201821 3.428950 2.719275 4.261628 4.837567 1.094995 2.773601 3.481276 6.213875 6.953921 6.995507 8.274723 8.310210 8.881183 10.264241 11.445828 3.036498 4.138438 3.062848 2.167563 4.875457 4.534766 1.766959 1.759099 0.000000 5.150602 4.054319 4.530225 2.815068 2.201716 4.261269 2.720006 3.429819 4.837912 2.773077 1.094928 3.481039 6.205948 7.324571 6.579837 8.579984 7.953362 8.858269 10.236857 11.415405 4.534238 4.874930 2.166127 3.066708 4.139656 3.037436 3.796900 3.106771 2.591499 0.000000 5.939272 5.422775 5.422824 3.506447 2.187175 4.762775 4.053638 4.053686 5.917008 2.747227 1.096619 2.747298 7.376262 8.384206 7.900433 9.708755 9.294137 10.117656 11.522344 12.717785 5.035691 5.035741 3.777399 4.345086 4.345147 3.777474 3.759082 2.532095 3.108146 1.759070 0.000000 5.150677 4.530331 4.054433 2.815133 2.201719 4.261314 3.429945 2.720075 4.838021 3.481020 1.094928 2.773058 6.206070 7.324770 6.579876 8.580181 7.953425 8.858410 10.236994 11.415557 4.874954 4.534272 3.037594 4.139782 3.066692 2.166257 4.358378 3.758914 3.797112 1.767174 1.759069 0.000000 4.530717 5.149629 4.054938 2.815033 2.201839 3.428907 4.261659 2.719368 4.837598 3.481282 2.773678 1.094998 6.213922 6.954177 6.995351 8.274962 8.310102 8.881262 10.264308 11.445930 4.138364 3.036446 4.534841 4.875450 2.167636 3.063038 3.796813 3.760100 4.358516 3.797155 3.108312 2.591538 0.000000 5.423847 5.938986 5.423449 3.506713 2.187212 4.053956 4.763170 4.053221 5.917255 2.747959 2.746832 1.096594 7.383365 8.070738 8.242388 9.447119 9.594817 10.137923 11.546794 12.745175 4.344954 3.779223 5.034904 5.036606 3.778934 4.341600 3.108082 2.533881 3.760110 3.758940 2.532142 3.106673 1.759097 0.000000 4.056192 5.151462 4.532931 2.816297 2.201956 2.720973 4.262410 3.430401 4.839312 2.773255 3.481150 1.094921 6.221386 6.691897 7.267097 8.062420 8.546900 8.899006 10.285116 11.468819 3.066569 2.168842 4.875392 4.535274 3.038333 4.137855 2.591162 3.107979 3.796806 4.358393 3.759121 3.796911 1.766957 1.759021 0.000000 2.323902 3.734299 3.734685 4.741309 6.175306 3.702856 4.777363 4.777708 2.719221 6.600710 7.267399 6.600981 2.162406 1.093685 3.422577 2.167607 3.902875 3.422789 4.613052 5.707314 3.988686 3.988962 5.663147 5.035250 5.035859 5.663429 6.151785 7.659029 6.659078 7.342770 8.246445 7.343011 6.659482 7.659284 6.152140 0.000000 4.086665 2.819063 2.818529 4.670765 6.094414 5.047305 4.017850 4.017419 2.696258 6.978975 6.263412 6.978795 2.161133 3.420813 1.091999 3.900440 2.166578 3.420868 4.611621 5.705678 5.709511 5.709296 4.010114 4.787236 4.786606 4.009626 7.215820 7.976535 6.735584 5.964425 7.351872 5.964367 6.735228 7.976361 7.215698 4.315107 0.000000 4.741171 5.548707 5.548996 7.046893 8.550798 6.168958 6.849543 6.849809 4.673432 9.015895 9.501380 9.016129 3.408110 2.158712 3.897656 1.089118 3.425193 2.167245 2.675173 3.523733 6.446548 6.446734 7.568642 7.123061 7.123541 7.568866 8.606329 10.092610 8.965421 9.470532 10.533067 9.470768 8.965768 10.092835 8.606640 2.500622 4.989557 0.000000 5.814733 4.978958 4.978687 7.000271 8.493031 7.060644 6.343040 6.342793 4.661277 9.297436 8.756465 9.297335 3.409004 3.898377 2.159234 3.425355 1.089096 2.167092 2.675124 3.522973 7.634692 7.634543 6.424533 6.950378 6.949993 6.424242 9.398343 10.336524 9.023037 8.445383 9.847580 8.445396 9.022817 10.336420 9.398301 4.991970 2.500466 4.323184 0.000000 8.580373 8.537420 8.537755 10.497985 12.058433 10.025978 9.986719 9.987024 7.952048 12.681619 12.650199 12.681917 6.450909 5.884997 5.884746 4.529885 4.529351 3.660051 2.239371 1.033062 10.415431 10.415636 10.350741 10.375684 10.376225 10.351013 12.485602 13.772333 12.461304 12.428968 13.743124 12.429272 12.461778 13.772611 12.485978 6.674977 6.673646 4.385429 4.384961 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2988301 0.1515819 0.1475856</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-9.95366 -9.95366 -9.93897 -9.93679 -9.92471 -9.91151 -9.90358 -9.90323 -9.90292 -9.90169 -9.89948 -9.89427 -9.89425 -9.89424 -9.89159 -1.03467 -0.92975 -0.92768 -0.79974 -0.78604 -0.73794 -0.70801 -0.67997 -0.66535 -0.64610 -0.64557 -0.62268 -0.62115 -0.62100 -0.56330 -0.54995 -0.51692 -0.49485 -0.49232 -0.48540 -0.48406 -0.45467 -0.43427 -0.42943 -0.42737 -0.41314 -0.40873 -0.39800 -0.39234 -0.38904 -0.37990 -0.37503 -0.35643 -0.35544 -0.35409 -0.35372 -0.35105 -0.33836 -0.33283 -0.31955 -0.31047 -0.30951 -0.30401 -0.28929 -0.28713 -0.27975 -0.27363 -0.24226 -0.22758 -0.22464 -0.22454 -0.20520 -0.19608</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.05768 -0.03156 0.02134 0.03963 0.04409 0.05736 0.06860 0.08070 0.08151 0.09000 0.09407 0.10279 0.10485 0.10767 0.11049 0.11724 0.12576 0.12729 0.12863 0.13003 0.14131 0.15568 0.15878 0.15948 0.16351 0.16869 0.17085 0.18201 0.18270 0.18541 0.19113 0.19429 0.19914 0.20499 0.21343 0.22035 0.22059 0.22142 0.24074 0.25516 0.26089 0.26761 0.27146 0.28424 0.28494 0.28651 0.28987 0.29367 0.29742 0.30185 0.31191 0.31402 0.32937 0.32977 0.34203 0.34269 0.34642 0.34723 0.36930 0.37109 0.37193 0.37302 0.37521 0.38228 0.39416 0.39767 0.40057 0.40067 0.40824 0.41653 0.42210 0.42665 0.43470 0.43854 0.44608 0.44872 0.46596 0.46809 0.47690 0.49944 0.50860 0.54332 0.54627 0.55116 0.55190 0.57737 0.58257 0.60785 0.62043 0.63022 0.64502 0.65938 0.66424 0.67102 0.69700 0.71206 0.76646 0.79269 0.81887 0.83318 0.86330 0.88034 0.89703 0.90457 0.92337 0.92695 0.92863 0.95115 0.96677 0.96731 0.97354 0.99429 0.99799 1.00255 1.02447 1.03273 1.03733 1.06294 1.07412 1.08339 1.10596 1.11260 1.11744 1.13007 1.13894 1.16155 1.16160 1.18620 1.20261 1.21628 1.21920 1.22450 1.25108 1.27223 1.28367 1.28987 1.30968 1.33502 1.34278 1.35192 1.35781 1.38537 1.41774 1.50764 1.78090 1.85425 2.03306 22.29555 22.45400 22.51676 22.55814 22.58162 22.58592 22.59078 22.59288 22.65214 22.65223 22.65620 22.66670 22.68910 22.69783 22.75025 22.78945 22.81139 41.56519 41.60377 41.67686</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </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"
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                                 x3="0.580604"
                                 y3="-1.413015"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.537062"
                                 y3="0.659672"
                                 z3="-1.196209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.537264"
                                 y3="0.660328"
                                 z3="1.195292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.63669"
                                 y3="0.011009"
                                 z3="-0.000459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.226636"
                                 y3="0.040396"
                                 z3="-0.000587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.437286"
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                                 id="a35"
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                                 y3="-1.742002"
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                           </atom>
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                                 id="a36"
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                           </atom>
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                                 id="a37"
                                 x3="-1.542363"
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                                 z3="-0.00007">
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                                 id="a38"
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                                 id="a39"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.022936"
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                                 z3="0.000244">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O3/c1-5-13-6-8-14(9-7-13)17-18-10-16(11-19-17,12-20-17)15(2,3)4/h1,6-9H,10-12H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,11,12,19,16,17,14,15,6,7,8,18,13,5,4,9,1,2,3/E:(2,3,4)(6,7)(8,9)(10,11,12)(18,19,20)/CRV:1.2,5.2,6.3,7.3,8.3,9.3,13.3,14.3/rA:40OOOCCCCCCCCCC3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s1s2s3;s5;s5;s5;s9;s13;s13;s14;s15;s16s17;s18;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.779714 0.000000 5.272061 4.158270 4.643859 2.876402 2.225483 4.322393 2.781354 3.489884 4.934183 2.790532 1.104553 3.505718 6.311389 7.454674 6.677569 8.716456 8.059268 9.000702 10.391682 11.596522 4.554902 4.895890 2.184297 3.073213 4.153506 3.054565 3.831336 3.091271 2.610894 0.000000 6.028066 5.522366 5.522211 3.549821 2.186194 4.789780 4.103447 4.103150 5.992960 2.719965 1.105364 2.720204 7.463413 8.493273 7.990001 9.827995 9.394286 10.249630 11.668888 12.892276 5.009293 5.009183 3.792577 4.334230 4.333582 3.792365 3.734828 2.452491 3.096127 1.779950 0.000000 5.272107 4.644808 4.158217 2.876632 2.225485 4.322247 3.491184 2.780913 4.934517 3.505704 1.104552 2.790305 6.311748 7.454959 6.678028 8.716774 8.059729 9.001098 10.392087 11.596937 4.896008 4.554145 3.056370 4.155088 3.071725 2.184298 4.397274 3.735567 3.832066 1.789187 1.779945 0.000000 4.637572 5.271154 4.155521 2.875377 2.225613 3.487703 4.322019 2.782933 4.925852 3.505609 2.792767 1.104447 6.312282 7.083890 7.089670 8.415916 8.419777 9.029602 10.429041 11.639698 4.153689 3.053390 4.553352 4.896621 2.181954 3.084537 3.827299 3.739467 4.397682 3.832190 3.096914 2.610957 0.000000 5.520076 6.030782 5.521667 3.551050 2.187047 4.104713 4.792121 4.104775 5.989221 2.722856 2.718827 1.105537 7.466985 8.193188 8.319135 9.582198 9.689217 10.276476 11.703193 12.931837 4.338470 3.793202 5.010398 5.012927 3.792460 4.339475 3.093751 2.459567 3.739514 3.735497 2.452456 3.090500 1.779721 0.000000 4.157287 5.275397 4.648563 2.880204 2.225557 2.784257 4.326035 3.499600 4.928713 2.787661 3.505590 1.104551 6.322014 6.828235 7.367008 8.213699 8.666800 9.058865 10.464180 11.678864 3.077550 2.186721 4.898641 4.559267 3.069550 4.166774 2.602907 3.092916 3.827200 4.397268 3.734849 3.831276 1.789158 1.779516 0.000000 2.351717 3.792900 3.793270 4.812409 6.276012 3.783501 4.853424 4.853827 2.752938 6.731565 7.392666 6.731433 2.165638 1.092839 3.431532 2.180132 3.919565 3.454382 4.662743 5.786301 4.116793 4.117017 5.757493 5.148545 5.149394 5.757741 6.299679 7.797376 6.799731 7.480536 8.359544 7.480736 6.798981 7.797402 6.299931 0.000000 4.114556 2.804053 2.803532 4.677261 6.129522 5.066031 4.030539 4.030032 2.698888 7.041873 6.330702 7.041956 2.170869 3.433185 1.093669 3.917422 2.175970 3.451721 4.658755 5.780954 5.751079 5.750680 4.067015 4.834081 4.833420 4.066315 7.296051 8.031856 6.811849 6.047287 7.432904 6.047806 6.811711 8.031787 7.296556 4.326218 0.000000 4.790600 5.603551 5.603819 7.128160 8.663056 6.265276 6.934466 6.934760 4.723898 9.161432 9.636553 9.161348 3.437930 2.176533 3.918464 1.094657 3.442840 2.178399 2.704229 3.581412 6.594629 6.594720 7.679332 7.255065 7.255739 7.679476 8.772648 10.245863 9.120672 9.617824 10.661342 9.618099 9.120009 10.245890 8.772984 2.519821 5.012076 0.000000 5.862836 4.982624 4.982355 7.034159 8.553634 7.114253 6.380325 6.380019 4.690532 9.389291 8.841082 9.389371 3.440748 3.921411 2.175903 3.442825 1.094588 2.179795 2.704476 3.579834 7.722819 7.722481 6.500384 7.031587 7.031209 6.499899 9.513145 10.422529 9.126373 8.542382 9.944571 8.542887 9.126174 10.422485 9.513680 5.014152 2.514925 4.344245 0.000000 8.733900 8.661940 8.661989 10.659922 12.249674 10.210410 10.149242 10.149276 8.096696 12.908117 12.860023 12.908149 6.587293 6.006936 6.003401 4.637677 4.635962 3.746450 2.309634 1.074127 10.648809 10.648680 10.544961 10.590140 10.590352 10.544834 12.737715 14.000983 12.696517 12.648697 13.957536 12.649126 12.696121 14.000998 12.738213 6.794927 6.788455 4.483652 4.480650 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2697305 0.1474258 0.1435895</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= 229 229 229 229 229 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12880 NPrTT= 65460 LenC2= 11146 LenP2D= 35938.</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= 240 RedAO= T EigKep= 7.65D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 229 229 229 229 229 MxSgAt= 40 MxSgA2= 40.</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">-883.854750773779</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.972388877491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117638103712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.200012719065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227623841575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.205430642359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005417923294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.208534600538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003103958179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.209165055509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000630454971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.209248177900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083122391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.209255210106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007032206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.209172350459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082859647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.209172942369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000591910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.209172827710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000114659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.209173108971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.209173130777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.209173132172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.209173132334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.209173132375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-884.209173132</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.808778767306e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.224067746843e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.877479499531e+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=425390610.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194310 IEndB=      194310 NGot=   939524096 MDV=   521132127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132127 LenY=   521074086</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=  28920 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">2.06957382e+00 1.57962650e-02 -7.32322247e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022677069 -0.024259695 0.000003633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023132317 0.013914027 -0.023463648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023132042 0.013918460 0.023459342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003599277 -0.000223838 0.000000116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002111320 0.000009584 0.000002437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003354128 -0.003632508 0.000001425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004351530 0.002140784 -0.003353321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004353530 0.002141438 0.003350874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003006828 -0.002833027 0.000005278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002782921 -0.001404861 -0.002650957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002903188 0.003111329 0.000001602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002780766 -0.001402284 0.002650042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008267979 -0.003887689 0.000002345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004700308 -0.008388189 -0.000002608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005160590 0.007139132 -0.000001076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000057983 -0.006986791 -0.000001982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001792963 0.008190514 0.000000171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008398955 -0.000671181 0.000017406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042341595 -0.000321727 -0.000002177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023287805 0.000219977 -0.000007089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006651536 -0.000229993 0.000547365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006653580 -0.000229215 -0.000548104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006796037 -0.000050250 -0.000383667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006700192 0.000632073 -0.000002529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006702112 0.000633072 0.000000243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006797142 -0.000051031 0.000382579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001649167 -0.006130970 0.000175294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005836467 0.001066477 0.001756517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001798667 0.003140464 -0.005067074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001858468 0.002871941 -0.005345810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005847718 -0.001959377 -0.000000688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001857261 0.002874015 0.005346137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001798830 0.003142043 0.005064685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005835924 0.001067245 -0.001759074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001650755 -0.006130440 -0.000174732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000644496 0.001392759 -0.000000597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000914667 0.000760642 -0.000000122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002768796 -0.002385196 0.000000425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002627514 0.002467202 0.000001144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034307131 0.000345083 -0.000003803</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042341595</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008393109</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">-884.223483341005</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223513884910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030543905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223511884163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002000747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223416542910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095341253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223417010145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000467235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223417055691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223417213212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223417263551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223417265951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223417266137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223417266145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-884.223417266</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.797412010736e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.180135369663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.856248707599e+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=425390610.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194310 IEndB=      194310 NGot=   939524096 MDV=   521132127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132127 LenY=   521074086</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=  28920 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="240">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-18.776525 -18.772039 -18.772033 -10.050429 -9.958152 -9.955031 -9.955027 -9.944363 -9.943902 -9.930521 -9.915598 -9.911038 -9.907081 -9.907016 -9.904180 -9.903103 -9.901707 -9.900787 -9.900780 -9.900761 -1.008608 -0.916728 -0.911274 -0.792060 -0.779355 -0.731733 -0.704494 -0.675766 -0.661272 -0.643244 -0.642135 -0.620010 -0.617424 -0.613766 -0.556974 -0.547850 -0.515310 -0.490938 -0.489126 -0.474521 -0.474447 -0.449252 -0.435613 -0.424981 -0.421867 -0.411619 -0.405552 -0.396075 -0.389974 -0.388393 -0.375321 -0.372210 -0.355443 -0.354515 -0.353675 -0.350439 -0.350112 -0.334374 -0.333373 -0.320440 -0.312125 -0.311241 -0.302863 -0.290773 -0.288161 -0.282844 -0.270331 -0.239382 -0.229082 -0.228476 -0.224773 -0.204323 -0.201509 -0.062269 -0.033744 0.011461 0.030482 0.034474 0.052335 0.053092 0.069148 0.073772 0.087233 0.089084 0.097364 0.100927 0.101826 0.104191 0.110091 0.117054 0.118666 0.122106 0.123281 0.137516 0.146113 0.148775 0.157063 0.157790 0.160913 0.164433 0.171544 0.176690 0.178605 0.180557 0.184858 0.190557 0.196653 0.201858 0.211832 0.216131 0.217438 0.232699 0.240376 0.243935 0.262324 0.269646 0.281623 0.282962 0.283450 0.286414 0.289631 0.293358 0.298743 0.306799 0.307828 0.324842 0.326336 0.327339 0.330833 0.338938 0.342005 0.362985 0.363378 0.365344 0.368089 0.379583 0.381668 0.386834 0.392455 0.396677 0.397707 0.405537 0.405592 0.410596 0.416827 0.430116 0.432099 0.434839 0.450612 0.456082 0.458389 0.460313 0.488109 0.503711 0.527962 0.533105 0.537463 0.539791 0.569883 0.570666 0.601575 0.606808 0.617446 0.632460 0.655553 0.655669 0.669567 0.692853 0.702336 0.759965 0.783879 0.809603 0.823574 0.855754 0.861589 0.883041 0.896025 0.914895 0.928029 0.930798 0.946162 0.957201 0.960887 0.961085 0.988717 0.991328 1.000217 1.014895 1.020307 1.030810 1.050785 1.062244 1.067838 1.099795 1.103828 1.109307 1.123325 1.127485 1.149839 1.152889 1.178465 1.200165 1.209596 1.210519 1.215243 1.240679 1.273411 1.273685 1.288910 1.305730 1.313942 1.332871 1.339079 1.346549 1.363970 1.411177 1.501000 1.748560 1.820581 2.021472 22.288844 22.445674 22.513444 22.554770 22.575236 22.583591 22.585016 22.588128 22.645619 22.646164 22.652352 22.656285 22.675435 22.685756 22.737543 22.768411 22.793506 41.543938 41.580395 41.660365</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2513.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T09:51:58.000+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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.245619 -0.212114 -0.212136 0.191216 0.257094 -0.364674 -0.359119 -0.359120 0.072544 -0.767264 -0.767446 -0.767265 0.428088 -0.412145 -0.325225 -0.390955 -0.400740 0.307284 0.127482 -0.486650 0.224974 0.224983 0.222731 0.224094 0.224093 0.222732 0.222684 0.224780 0.222794 0.222300 0.224670 0.222306 0.222792 0.224781 0.222687 0.279177 0.256442 0.253180 0.252800 0.291766</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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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">19  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">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="240">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="240">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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">1.13239 0.85924 0.94499 0.92100 0.98915 1.06520 1.35610 0.24966 0.26758 0.46745 1.13245 0.85920 0.95058 0.91740 0.98924 1.27399 1.13358 0.24997 0.41069 0.30771 1.13245 0.85920 0.95058 0.91740 0.98922 1.27384 1.13375 0.24994 0.41060 0.30785 1.17435 0.81394 0.71734 0.54837 0.87212 0.85290 0.85520 0.06321 -0.03230 -0.03226 1.17443 0.81395 0.72047 0.54656 0.82249 0.85967 0.85957 0.07270 -0.05171 -0.05082 1.17441 0.81400 0.73941 0.64714 0.69006 0.91363 0.97835 0.06273 0.10552 0.21406 1.17441 0.81402 0.73957 0.64401 0.69593 0.95928 0.92760 0.06154 0.18610 0.13251 1.17441 0.81402 0.73957 0.64401 0.69593 0.95924 0.92764 0.06154 0.18604 0.13258 1.17469 0.81366 0.77091 0.51917 0.92700 0.73088 0.73383 0.04118 0.12263 0.09505 1.17425 0.81423 0.72211 0.72270 0.91139 0.90945 0.88362 0.22984 0.21173 0.16407 1.17425 0.81423 0.72207 0.72312 0.91276 0.86954 0.92214 0.23201 0.13974 0.23431 1.17425 0.81423 0.72211 0.72270 0.91138 0.90944 0.88364 0.22983 0.21170 0.16411 1.17432 0.81379 0.75615 0.41560 0.88170 0.93516 0.79291 -0.17634 -0.22958 0.21351 1.17437 0.81398 0.75194 0.57384 0.92688 0.94600 0.74372 0.04930 0.19684 0.23224 1.17438 0.81397 0.75484 0.54820 0.92894 0.93840 0.74616 0.05578 0.13420 0.22125 1.17439 0.81400 0.75148 0.56433 0.92510 0.92522 0.75638 0.10286 0.11710 0.24583 1.17439 0.81400 0.75191 0.56330 0.92348 0.92690 0.75677 0.08487 0.14492 0.24670 1.17433 0.81400 0.75890 0.41171 0.88673 0.93391 0.79874 -0.04225 -0.25202 0.21483 1.17453 0.81377 0.76773 0.24892 0.96077 0.79638 0.79576 -0.05497 0.19477 0.18923 1.17452 0.81412 0.74587 0.53328 0.97760 0.78737 0.78601 0.15504 0.25704 0.24195 0.51688 0.26186 0.51688 0.26181 0.51697 0.26533 0.51699 0.26373 0.51699 0.26377 0.51697 0.26528 0.51273 0.26799 0.51018 0.27083 0.51258 0.26772 0.51258 0.26796 0.51028 0.27094 0.51258 0.26792 0.51257 0.26776 0.51018 0.27083 0.51273 0.26795 0.51173 0.21250 0.51287 0.23161 0.51449 0.23755 0.51445 0.23785 0.49855 0.22189</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.252760 -0.224815 -0.224831 0.167131 0.232696 -0.339305 -0.334971 -0.334973 0.071000 -0.743396 -0.744181 -0.743398 0.422766 -0.409119 -0.316113 -0.376689 -0.387231 0.301115 0.113116 -0.472811 0.221260 0.221313 0.217704 0.219281 0.219236 0.217752 0.219288 0.218988 0.219704 0.219461 0.218781 0.219499 0.219669 0.218988 0.219324 0.275768 0.255528 0.247969 0.247704 0.279551</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.21118913e+00 1.65642621e-02 -2.01332518e-04</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">5.6203 0.0421 -0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6204</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.1583 -114.2143 -124.4033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0744 -0.0027 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.4337 -2.6223 -12.8113 0.0744 -0.0027 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-71.7501 0.1291 0.0922 -22.7871 1.0157 0.0221 6.0230 -1.9037 0.0261 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7837.2355 -762.3122 -549.1484 -25.8835 0.3026 -15.2616 0.0023 0.3541 0.0005 -1644.7051 -1701.8094 -231.5465 0.0016 0.1109 3.4772</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">-884.2234173</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.074E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.365E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.4745508,-1.9496325,-9.5249183,0.0553133,-0.0020201,0.0000029</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H20O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.2111891 0.0165643 -0.0002013</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.58060438"
                        y3="-1.41301543"
                        z3="0.0001082">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000073870 0.000209374 -0.000003407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009981 0.000030727 0.000004577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009892 0.000025244 -0.000001990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000074774 -0.000001797 -0.000000266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000160054 0.000008864 -0.000000169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031828 -0.000052866 0.000002595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000159161 0.000017906 -0.000065371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000159451 0.000022541 0.000063068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000231481 -0.000259056 0.000000830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000060046 0.000042458 0.000090869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000019784 -0.000062790 -0.000000246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000059990 0.000042735 -0.000090450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000118849 0.000074149 -0.000000062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000016134 -0.000035717 -0.000000159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002207 -0.000022700 -0.000000331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010681 0.000001670 0.000000226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000026944 -0.000018624 0.000000303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000070152 -0.000002158 0.000001107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000036742 0.000002453 -0.000001265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000019793 0.000021477 -0.000001657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000041228 0.000005857 -0.000001574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000041092 0.000007603 0.000001597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011243 -0.000014609 0.000002601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000031972 -0.000003962 0.000004416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000031624 -0.000002600 -0.000003274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010367 -0.000015087 -0.000003430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000019752 -0.000039659 -0.000001349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000021111 -0.000000921 -0.000000067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000841 0.000012582 -0.000020349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000011279 0.000018713 -0.000014111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000017445 0.000013425 -0.000000345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000012976 0.000017615 0.000014400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000141 0.000010684 0.000020903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000021114 -0.000000477 0.000000638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000018000 -0.000040222 0.000000185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004370 0.000006848 -0.000000055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002120 0.000001410 -0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000326 -0.000013279 0.000000002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000011 0.000011819 0.000000059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000047280 -0.000019630 0.000001558</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.53706239"
                        y3="0.65967197"
                        z3="-1.19620862"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.53726409"
                        y3="0.66032842"
                        z3="1.19529205"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.63669003"
                        y3="0.01100862"
                        z3="-0.00045924"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.22663605"
                        y3="0.04039617"
                        z3="-0.00058689"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.07247693"
                        y3="-1.4377577"
                        z3="0.00012239"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.030034"
                        y3="0.72020674"
                        z3="-1.24400826"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.03023732"
                        y3="0.72112628"
                        z3="1.24266743"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.07252743"
                        y3="-0.05088201"
                        z3="-0.0002203"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.80073819"
                        y3="-0.67545599"
                        z3="-1.25928513"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.75913369"
                        y3="1.50415949"
                        z3="-0.00043041"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.80094064"
                        y3="-0.67580397"
                        z3="1.25782156"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.43728625"
                        y3="-0.05677092"
                        z3="-0.0000913"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.17059079"
                        y3="-1.26366295"
                        z3="-0.00004639"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.11975665"
                        y3="1.18272213"
                        z3="-0.0000489"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.57867774"
                        y3="-1.2350287"
                        z3="0.00004448"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.52597355"
                        y3="1.21705158"
                        z3="0.00003935"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.27743767"
                        y3="0.0059077"
                        z3="0.00008845"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.71391022"
                        y3="0.03738087"
                        z3="0.000187"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.94909893"
                        y3="0.06542854"
                        z3="0.00024988"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.38044306"
                        y3="-1.99626868"
                        z3="-0.90135189"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.38044164"
                        y3="-1.99552561"
                        z3="0.90205403"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.30560107"
                        y3="1.7893776"
                        z3="-1.27678138"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.33825721"
                        y3="0.23172535"
                        z3="-2.18533281"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.33876748"
                        y3="0.23346038"
                        z3="2.1843161"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.30565122"
                        y3="1.79036411"
                        z3="1.27450473"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.51487357"
                        y3="-1.74150048"
                        z3="-1.30246248"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.90508269"
                        y3="-0.63297432"
                        z3="-1.2304513"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.47834441"
                        y3="-0.19387887"
                        z3="-2.19946924"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.43820392"
                        y3="2.06731431"
                        z3="-0.89480015"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.86438809"
                        y3="1.48857136"
                        z3="-0.00077659"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.43876676"
                        y3="2.06692186"
                        z3="0.89438665"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.47822707"
                        y3="-0.19484214"
                        z3="2.19821248"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.90526833"
                        y3="-0.63280386"
                        z3="1.22911606"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.5155669"
                        y3="-1.74200161"
                        z3="1.30044406"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.6305885"
                        y3="-2.21376508"
                        z3="-0.00007361"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.54236259"
                        y3="2.11155342"
                        z3="-0.00007025"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.15000799"
                        y3="-2.16876102"
                        z3="0.00008476"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.05650021"
                        y3="2.1744772"
                        z3="0.00007468"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.02293645"
                        y3="0.09034425"
                        z3="0.00024381"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18009999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20O3/c1-5-13-6-8-14(9-7-13)17-18-10-16(11-19-17,12-20-17)15(2,3)4/h1,6-9H,10-12H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,11,12,19,16,17,14,15,6,7,8,18,13,5,4,9,1,2,3/E:(2,3,4)(6,7)(8,9)(10,11,12)(18,19,20)/CRV:1.2,5.2,6.3,7.3,8.3,9.3,13.3,14.3/rA:40OOOCCCCCCCCCC3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s1s2s3;s5;s5;s5;s9;s13;s13;s14;s15;s16s17;s18;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s20;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182980</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H20O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.5806"
                        y3="-1.41302"
                        z3="0.00011"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.53706"
                        y3="0.65967"
                        z3="-1.19621"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.53726"
                        y3="0.66033"
                        z3="1.19529"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.63669"
                        y3="0.01101"
                        z3="-0.00046"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.22664"
                        y3="0.0404"
                        z3="-0.00059"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.07248"
                        y3="-1.43776"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.03003"
                        y3="0.72021"
                        z3="-1.24401"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.03024"
                        y3="0.72113"
                        z3="1.24267"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.07253"
                        y3="-0.05088"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.80074"
                        y3="-0.67546"
                        z3="-1.25929"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.75913"
                        y3="1.50416"
                        z3="-0.00043"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.80094"
                        y3="-0.6758"
                        z3="1.25782"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.43729"
                        y3="-0.05677"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.17059"
                        y3="-1.26366"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.11976"
                        y3="1.18272"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.57868"
                        y3="-1.23503"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.52597"
                        y3="1.21705"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.27744"
                        y3="0.00591"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.71391"
                        y3="0.03738"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.9491"
                        y3="0.06543"
                        z3="0.00025"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.38044"
                        y3="-1.99627"
                        z3="-0.90135"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.38044"
                        y3="-1.99553"
                        z3="0.90205"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.3056"
                        y3="1.78938"
                        z3="-1.27678"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.33826"
                        y3="0.23173"
                        z3="-2.18533"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.33877"
                        y3="0.23346"
                        z3="2.18432"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.30565"
                        y3="1.79036"
                        z3="1.2745"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.51487"
                        y3="-1.7415"
                        z3="-1.30246"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.90508"
                        y3="-0.63297"
                        z3="-1.23045"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.47834"
                        y3="-0.19388"
                        z3="-2.19947"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.4382"
                        y3="2.06731"
                        z3="-0.8948"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.86439"
                        y3="1.48857"
                        z3="-0.00078"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.43877"
                        y3="2.06692"
                        z3="0.89439"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.47823"
                        y3="-0.19484"
                        z3="2.19821"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.90527"
                        y3="-0.6328"
                        z3="1.22912"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.51557"
                        y3="-1.7420"
                        z3="1.30044"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.63059"
                        y3="-2.21376"
                        z3="-0.00007"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.54236"
                        y3="2.11155"
                        z3="-0.00007"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.15001"
                        y3="-2.16876"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.0565"
                        y3="2.17448"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.02294"
                        y3="0.09034"
                        z3="0.00024"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18009999999987</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/C17H20O3/c1-5-13-6-8-14(9-7-13)17-18-10-16(11-19-17,12-20-17)15(2,3)4/h1,6-9H,10-12H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,11,12,19,16,17,14,15,6,7,8,18,13,5,4,9,1,2,3/E:(2,3,4)(6,7)(8,9)(10,11,12)(18,19,20)/CRV:1.2,5.2,6.3,7.3,8.3,9.3,13.3,14.3/rA:40OOOCCCCCCCCCC3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s1s2s3;s5;s5;s5;s9;s13;s13;s14;s15;s16s17;s18;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s20;/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-11179.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=000182980-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">000182980</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 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="40">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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">0.000259 0.000053 0.008629 0.002043</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.445464e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1559.9220341333</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.580604"
                                 y3="-1.413015"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.537062"
                                 y3="0.659672"
                                 z3="-1.196209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.537264"
                                 y3="0.660328"
                                 z3="1.195292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.63669"
                                 y3="0.011009"
                                 z3="-0.000459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.226636"
                                 y3="0.040396"
                                 z3="-0.000587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.072477"
                                 y3="-1.437758"
                                 z3="0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.030034"
                                 y3="0.720207"
                                 z3="-1.244008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.030237"
                                 y3="0.721126"
                                 z3="1.242667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.072527"
                                 y3="-0.050882"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.800738"
                                 y3="-0.675456"
                                 z3="-1.259285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.759134"
                                 y3="1.504159"
                                 z3="-0.00043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.800941"
                                 y3="-0.675804"
                                 z3="1.257822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.437286"
                                 y3="-0.056771"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.170591"
                                 y3="-1.263663"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.119757"
                                 y3="1.182722"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.578678"
                                 y3="-1.235029"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.525974"
                                 y3="1.217052"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.277438"
                                 y3="0.005908"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.71391"
                                 y3="0.037381"
                                 z3="0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.949099"
                                 y3="0.065429"
                                 z3="0.00025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.380443"
                                 y3="-1.996269"
                                 z3="-0.901352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.380442"
                                 y3="-1.995526"
                                 z3="0.902054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.305601"
                                 y3="1.789378"
                                 z3="-1.276781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.338257"
                                 y3="0.231725"
                                 z3="-2.185333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.338767"
                                 y3="0.23346"
                                 z3="2.184316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.305651"
                                 y3="1.790364"
                                 z3="1.274505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.514874"
                                 y3="-1.7415"
                                 z3="-1.302462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.905083"
                                 y3="-0.632974"
                                 z3="-1.230451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.478344"
                                 y3="-0.193879"
                                 z3="-2.199469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.438204"
                                 y3="2.067314"
                                 z3="-0.8948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.864388"
                                 y3="1.488571"
                                 z3="-0.000777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.438767"
                                 y3="2.066922"
                                 z3="0.894387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.478227"
                                 y3="-0.194842"
                                 z3="2.198212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.905268"
                                 y3="-0.632804"
                                 z3="1.229116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.515567"
                                 y3="-1.742002"
                                 z3="1.300444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.630588"
                                 y3="-2.213765"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.542363"
                                 y3="2.111553"
                                 z3="-0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.150008"
                                 y3="-2.168761"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.0565"
                                 y3="2.174477"
                                 z3="0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.022936"
                                 y3="0.090344"
                                 z3="0.000244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O3/c1-5-13-6-8-14(9-7-13)17-18-10-16(11-19-17,12-20-17)15(2,3)4/h1,6-9H,10-12H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,11,12,19,16,17,14,15,6,7,8,18,13,5,4,9,1,2,3/E:(2,3,4)(6,7)(8,9)(10,11,12)(18,19,20)/CRV:1.2,5.2,6.3,7.3,8.3,9.3,13.3,14.3/rA:40OOOCCCCCCCCCC3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s1s2s3;s5;s5;s5;s9;s13;s13;s14;s15;s16s17;s18;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.393554 0.000000 2.393553 2.391501 0.000000 2.501067 2.501803 2.501804 0.000000 3.925042 3.927591 3.927583 1.590218 0.000000 1.492078 2.861454 2.861341 1.554755 2.612535 0.000000 2.863443 1.494963 2.860443 1.554801 2.614058 2.491280 0.000000 2.863555 2.860326 1.494961 1.554803 2.614047 2.491281 2.486675 0.000000 1.453805 1.466652 1.466646 2.564910 4.155112 2.433768 2.444058 2.444053 0.000000 4.465377 4.468275 5.097693 2.595955 1.557677 3.100100 3.102404 3.985710 4.932678 0.000000 5.096079 4.468662 4.468332 2.595046 1.557612 3.984094 3.099847 3.099243 4.937858 2.517373 0.000000 4.465039 5.097689 4.468568 2.595952 1.557678 3.099500 3.985715 3.102973 4.932656 2.517107 2.517377 0.000000 2.431312 2.417031 2.417027 4.074540 5.664755 3.771679 3.764749 3.764743 1.509824 6.393847 6.390002 6.393827 0.000000 2.755246 3.530072 3.530305 4.973403 6.528789 4.246638 4.809203 4.809436 2.549984 7.108523 7.462032 7.108451 1.412206 0.000000 3.745637 2.960248 2.959982 4.898643 6.448381 4.943859 4.356847 4.356589 2.515529 7.275421 6.886397 7.275467 1.414959 2.446913 0.000000 4.163088 4.686174 4.686360 6.339039 7.908833 5.654790 6.068629 6.068820 3.838424 8.491975 8.776233 8.491923 2.444146 1.408378 2.823822 0.000000 4.876601 4.271995 4.271823 6.279567 7.841395 6.196020 5.715219 5.715028 3.815346 8.631432 8.290081 8.631479 2.446476 2.826837 1.406636 2.452647 0.000000 5.061019 5.003793 5.003812 6.914130 8.504144 6.511958 6.468555 6.468563 4.350336 9.190406 9.159934 9.190408 2.840844 2.459800 2.457738 1.424145 1.425331 0.000000 6.459455 6.394784 6.394804 8.350642 9.940546 7.924888 7.872925 7.872933 5.787110 10.613775 10.575258 10.613782 4.277660 3.774629 3.772233 2.485607 2.485697 1.436817 0.000000 7.673475 7.604423 7.604450 9.585944 11.175763 9.145950 9.088550 9.088565 7.022589 11.840355 11.796299 11.840370 5.513167 4.959902 4.956903 3.612607 3.611651 2.672324 1.235507 0.000000 2.095766 3.246385 3.853665 2.215048 2.892717 1.104279 2.760334 3.479037 3.150087 2.780376 4.326988 3.502067 4.375955 4.696911 5.583022 6.074794 6.784077 7.010612 8.394466 9.597074 0.000000 2.095768 3.853678 3.246052 2.215034 2.892779 1.104278 3.479019 2.760228 3.149954 3.503113 4.326713 2.779758 4.375807 4.696947 5.582727 6.074791 6.783807 7.010467 8.394320 9.596933 1.803406 0.000000 3.855046 2.100109 3.242362 2.213869 2.894475 3.478395 1.104599 2.750383 3.162718 3.507338 2.780332 4.327592 4.364333 5.566633 4.645629 6.738105 5.997090 6.938844 8.307388 9.500120 3.804954 4.367885 0.000000 3.251256 2.099002 3.854335 2.216180 2.894080 2.762974 1.104404 3.476431 3.160398 2.782868 3.500505 4.329404 4.371869 5.228898 5.055072 6.475906 6.335292 6.970974 8.345757 9.542505 2.571837 3.807149 1.803556 0.000000 3.251581 3.854315 2.098999 2.216187 2.893981 2.763075 3.476441 1.104406 3.160521 4.329644 3.499424 2.783425 4.372007 5.229448 5.054798 6.476392 6.335117 6.971141 8.345926 9.542685 3.807200 2.571830 3.794888 4.369649 0.000000 3.855063 3.242036 2.100107 2.213871 2.894552 3.478390 2.750292 1.104598 3.162587 4.327334 2.779739 3.508381 4.364181 5.566714 4.645207 6.738144 5.996732 6.938695 8.307237 9.499975 4.367898 3.804902 2.551286 3.794851 1.803553 0.000000 4.157291 4.647570 5.275314 2.879944 2.225559 2.784652 3.498264 4.326156 4.928333 1.104551 3.505603 2.787938 6.321605 6.827888 7.366524 8.213320 8.666301 9.058412 10.463715 11.678387 2.186685 3.078997 4.165171 3.067693 4.559992 4.898519 0.000000 5.520219 5.521572 6.030783 3.551054 2.187048 4.104979 4.104545 4.792111 5.989241 1.105538 2.719097 2.722585 7.467006 8.193179 8.319177 9.582187 9.689249 10.276484 11.703198 12.931836 3.793411 4.339034 4.338918 3.792328 5.012978 5.010318 1.779521 0.000000 4.638621 4.155573 5.271260 2.875641 2.225606 3.489073 2.782567 4.321893 4.926294 1.104446 2.792481 3.505593 6.312744 7.084507 7.089952 8.416499 8.420075 9.030043 10.429478 11.640123 3.055308 4.155306 3.083095 2.182043 4.896731 4.552616 1.789158 1.779715 0.000000 5.272061 4.158270 4.643859 2.876402 2.225483 4.322393 2.781353 3.489884 4.934183 2.790532 1.104553 3.505718 6.311388 7.454674 6.677570 8.716456 8.059269 9.000702 10.391682 11.596522 4.554902 4.895890 2.184297 3.073213 4.153506 3.054565 3.831335 3.091270 2.610894 0.000000 6.028066 5.522367 5.522211 3.549820 2.186194 4.789780 4.103447 4.103150 5.992960 2.719964 1.105364 2.720204 7.463412 8.493273 7.990001 9.827995 9.394287 10.249630 11.668888 12.892276 5.009293 5.009183 3.792576 4.334230 4.333583 3.792365 3.734827 2.452490 3.096127 1.779950 0.000000 5.272108 4.644809 4.158218 2.876632 2.225485 4.322247 3.491184 2.780914 4.934518 3.505704 1.104552 2.790305 6.311748 7.454959 6.678028 8.716774 8.059729 9.001099 10.392087 11.596937 4.896008 4.554146 3.056370 4.155089 3.071726 2.184298 4.397274 3.735567 3.832066 1.789187 1.779945 0.000000 4.637572 5.271154 4.155521 2.875376 2.225613 3.487703 4.322018 2.782933 4.925852 3.505608 2.792766 1.104447 6.312281 7.083890 7.089670 8.415916 8.419777 9.029602 10.429041 11.639697 4.153689 3.053390 4.553351 4.896621 2.181954 3.084536 3.827298 3.739466 4.397681 3.832189 3.096914 2.610956 0.000000 5.520076 6.030782 5.521667 3.551049 2.187047 4.104712 4.792121 4.104775 5.989221 2.722856 2.718826 1.105537 7.466985 8.193187 8.319135 9.582198 9.689217 10.276476 11.703192 12.931836 4.338470 3.793202 5.010398 5.012927 3.792460 4.339475 3.093750 2.459567 3.739514 3.735496 2.452456 3.090500 1.779720 0.000000 4.157288 5.275397 4.648563 2.880204 2.225557 2.784258 4.326036 3.499600 4.928714 2.787661 3.505590 1.104551 6.322013 6.828235 7.367009 8.213700 8.666801 9.058866 10.464180 11.678865 3.077550 2.186721 4.898641 4.559267 3.069550 4.166775 2.602906 3.092916 3.827200 4.397268 3.734849 3.831277 1.789158 1.779516 0.000000 2.351717 3.792899 3.793269 4.812409 6.276011 3.783501 4.853423 4.853826 2.752937 6.731565 7.392666 6.731433 2.165638 1.092839 3.431532 2.180133 3.919565 3.454383 4.662743 5.786301 4.116792 4.117016 5.757492 5.148544 5.149393 5.757741 6.299679 7.797376 6.799730 7.480535 8.359543 7.480736 6.798980 7.797402 6.299931 0.000000 4.114556 2.804053 2.803532 4.677261 6.129522 5.066032 4.030539 4.030031 2.698888 7.041873 6.330702 7.041957 2.170869 3.433184 1.093669 3.917421 2.175970 3.451721 4.658755 5.780953 5.751080 5.750680 4.067015 4.834081 4.833420 4.066315 7.296051 8.031856 6.811849 6.047287 7.432904 6.047806 6.811711 8.031787 7.296557 4.326218 0.000000 4.790599 5.603550 5.603819 7.128160 8.663056 6.265276 6.934466 6.934759 4.723898 9.161431 9.636553 9.161349 3.437930 2.176533 3.918464 1.094657 3.442840 2.178399 2.704229 3.581412 6.594629 6.594720 7.679332 7.255065 7.255738 7.679476 8.772648 10.245863 9.120672 9.617824 10.661342 9.618100 9.120009 10.245890 8.772984 2.519822 5.012075 0.000000 5.862835 4.982624 4.982355 7.034159 8.553633 7.114253 6.380324 6.380018 4.690532 9.389290 8.841082 9.389371 3.440748 3.921410 2.175902 3.442825 1.094587 2.179795 2.704475 3.579834 7.722819 7.722481 6.500384 7.031587 7.031209 6.499898 9.513145 10.422529 9.126372 8.542381 9.944571 8.542887 9.126174 10.422485 9.513680 5.014152 2.514924 4.344244 0.000000 8.733899 8.661940 8.661989 10.659921 12.249674 10.210409 10.149241 10.149275 8.096695 12.908117 12.860023 12.908149 6.587293 6.006936 6.003400 4.637676 4.635961 3.746450 2.309633 1.074126 10.648809 10.648680 10.544960 10.590140 10.590351 10.544834 12.737715 14.000983 12.696516 12.648697 13.957536 12.649126 12.696120 14.000998 12.738213 6.794927 6.788454 4.483651 4.480650 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H20O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.314274"
                                 y3="1.416876"
                                 z3="-0.000371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.275936"
                                 y3="-0.655914"
                                 z3="1.195946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.276139"
                                 y3="-0.65657"
                                 z3="-1.195555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.373928"
                                 y3="-0.001982"
                                 z3="0.000196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.963943"
                                 y3="-0.027377"
                                 z3="0.000324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.80608"
                                 y3="1.445364"
                                 z3="-0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.769055"
                                 y3="-0.712701"
                                 z3="1.243745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.76926"
                                 y3="-0.713619"
                                 z3="-1.24293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.190382"
                                 y3="0.053471"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.536246"
                                 y3="0.689914"
                                 z3="1.259022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.500114"
                                 y3="-1.489798"
                                 z3="0.000167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.536448"
                                 y3="0.690263"
                                 z3="-1.258085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.700205"
                                 y3="0.05557"
                                 z3="-0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.436538"
                                 y3="1.260617"
                                 z3="-0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.379562"
                                 y3="-1.185633"
                                 z3="-0.000214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.844548"
                                 y3="1.228448"
                                 z3="-0.000307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.785688"
                                 y3="-1.223493"
                                 z3="-0.000302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.540191"
                                 y3="-0.014239"
                                 z3="-0.000351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.976579"
                                 y3="-0.049319"
                                 z3="-0.00045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.211694"
                                 y3="-0.080468"
                                 z3="-0.000513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.112643"
                                 y3="2.004647"
                                 z3="0.901089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.112644"
                                 y3="2.003904"
                                 z3="-0.902317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.047305"
                                 y3="-1.781176"
                                 z3="1.276518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.07605"
                                 y3="-0.223446"
                                 z3="2.18507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.076565"
                                 y3="-0.22518"
                                 z3="-2.184579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.047358"
                                 y3="-1.782162"
                                 z3="-1.274768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.247707"
                                 y3="1.755237"
                                 z3="1.302199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.640694"
                                 y3="0.650205"
                                 z3="1.230188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.215062"
                                 y3="0.207529"
                                 z3="2.199206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.180599"
                                 y3="-2.053757"
                                 z3="0.894537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.605326"
                                 y3="-1.471436"
                                 z3="0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.181161"
                                 y3="-2.053364"
                                 z3="-0.89465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.214943"
                                 y3="0.208492"
                                 z3="-2.198475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.64088"
                                 y3="0.650035"
                                 z3="-1.229379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.248398"
                                 y3="1.755741"
                                 z3="-1.300707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.898922"
                                 y3="2.212072"
                                 z3="-0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.799838"
                                 y3="-2.113011"
                                 z3="-0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.418221"
                                 y3="2.160743"
                                 z3="-0.000348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.313809"
                                 y3="-2.182247"
                                 z3="-0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.285465"
                                 y3="-0.108079"
                                 z3="-0.000507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O3/c1-5-13-6-8-14(9-7-13)17-18-10-16(11-19-17,12-20-17)15(2,3)4/h1,6-9H,10-12H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,11,12,19,16,17,14,15,6,7,8,18,13,5,4,9,1,2,3/E:(2,3,4)(6,7)(8,9)(10,11,12)(18,19,20)/CRV:1.2,5.2,6.3,7.3,8.3,9.3,13.3,14.3/rA:40OOOCCCCCCCCCC3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s1s2s3;s5;s5;s5;s9;s13;s13;s14;s15;s16s17;s18;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2697305 0.1474258 0.1435895</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= 12880 NPrTT= 65460 LenC2= 11146 LenP2D= 35938.</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= 240 RedAO= T EigKep= 7.65D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 229 229 229 229 229 MxSgAt= 40 MxSgA2= 40.</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">-883.889021053335</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.991721610345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102700557009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.210582635148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218861024804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.218733856605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008151221457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.222983976168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004250119563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223461474231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000477498063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223501462353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039988122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223505556834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004094481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223415226442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000090330391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223415442447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223415404124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223415916858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000512734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223415932608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223415933144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223415933287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.223415933273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-884.223415933</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.797412009629e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.180135337259e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.856248686230e+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=425391010.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194710 IEndB=      194710 NGot=   939524096 MDV=   521131727</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131727 LenY=   521073686</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=  28920 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523452 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=425208128.</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= 28920 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.24D+02 1.68D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.81D+02 3.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.88D+00 2.40D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.51D-03 6.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.36D-07 4.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 6.17D-11 6.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 6.76D-15 8.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 570 with 123 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 197.45 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">311.954 0.646 159.509 0.014 0.000 120.899</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">496.413 1.926 309.342 0.021 0.000 201.381</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">PT3490.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T10:06:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.77652 -18.77204 -18.77203 -10.05043 -9.95815 -9.95503 -9.95503 -9.94436 -9.94390 -9.93052 -9.91560 -9.91104 -9.90708 -9.90702 -9.90418 -9.90310 -9.90171 -9.90079 -9.90078 -9.90076 -1.00861 -0.91673 -0.91127 -0.79206 -0.77936 -0.73173 -0.70449 -0.67577 -0.66127 -0.64324 -0.64213 -0.62001 -0.61742 -0.61377 -0.55697 -0.54785 -0.51531 -0.49094 -0.48913 -0.47452 -0.47445 -0.44925 -0.43561 -0.42498 -0.42187 -0.41162 -0.40555 -0.39607 -0.38997 -0.38839 -0.37532 -0.37221 -0.35544 -0.35451 -0.35368 -0.35044 -0.35011 -0.33437 -0.33337 -0.32044 -0.31212 -0.31124 -0.30286 -0.29077 -0.28816 -0.28284 -0.27033 -0.23938 -0.22908 -0.22848 -0.22477 -0.20432 -0.20151</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.06227 -0.03374 0.01146 0.03048 0.03447 0.05233 0.05309 0.06915 0.07377 0.08723 0.08908 0.09736 0.10093 0.10183 0.10419 0.11009 0.11705 0.11867 0.12211 0.12328 0.13752 0.14611 0.14878 0.15706 0.15779 0.16091 0.16443 0.17154 0.17669 0.17860 0.18056 0.18486 0.19056 0.19665 0.20186 0.21183 0.21613 0.21744 0.23270 0.24038 0.24394 0.26232 0.26965 0.28162 0.28296 0.28345 0.28641 0.28963 0.29336 0.29874 0.30680 0.30783 0.32484 0.32634 0.32734 0.33083 0.33894 0.34201 0.36299 0.36338 0.36534 0.36809 0.37958 0.38167 0.38683 0.39245 0.39668 0.39771 0.40554 0.40559 0.41060 0.41683 0.43012 0.43210 0.43484 0.45061 0.45608 0.45839 0.46031 0.48811 0.50371 0.52796 0.53310 0.53746 0.53979 0.56988 0.57067 0.60158 0.60681 0.61745 0.63246 0.65555 0.65567 0.66957 0.69285 0.70234 0.75997 0.78388 0.80960 0.82357 0.85575 0.86159 0.88304 0.89603 0.91489 0.92803 0.93080 0.94616 0.95720 0.96089 0.96108 0.98872 0.99133 1.00022 1.01490 1.02031 1.03081 1.05079 1.06224 1.06784 1.09979 1.10383 1.10931 1.12332 1.12748 1.14984 1.15289 1.17846 1.20016 1.20960 1.21052 1.21524 1.24068 1.27341 1.27369 1.28891 1.30573 1.31394 1.33287 1.33908 1.34655 1.36397 1.41118 1.50100 1.74856 1.82058 2.02147 22.28884 22.44567 22.51344 22.55477 22.57524 22.58359 22.58502 22.58813 22.64562 22.64616 22.65235 22.65628 22.67543 22.68576 22.73754 22.76841 22.79351 41.54394 41.58040 41.66037</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.252765 -0.224818 -0.224835 0.167105 0.232701 -0.339302 -0.334958 -0.334961 0.071016 -0.743391 -0.744185 -0.743392 0.422761 -0.409115 -0.316113 -0.376693 -0.387229 0.301117 0.113115 -0.472810 0.221259 0.221312 0.217702 0.219279 0.219234 0.217750 0.219287 0.218987 0.219703 0.219461 0.218781 0.219500 0.219668 0.218988 0.219323 0.275766 0.255528 0.247970 0.247704 0.279551</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O 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="20">-0.252765 -0.224818 -0.224835 0.167105 0.232701 0.103269 0.102023 0.102023 0.071016 -0.085414 -0.086442 -0.085414 0.422761 -0.133350 -0.060584 -0.128723 -0.139525 0.301117 0.113115 -0.193259</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.21122072e+00 -1.10082548e-02 2.00143562e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.11953713e+02 6.46226523e-01 1.59508677e+02 1.40771087e-02 2.77711207e-05 1.20899060e+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">-133.1567 -50.7772 -5.4092 0.0006 0.0008 0.0011 6.3865 8.6190 13.4366</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">-133.1344 -50.2739 -3.1153 43.7660 67.3564 121.1404 137.6970 195.0930 196.9268 202.7268 213.1782 224.3139 246.7003 272.5525 295.1840 315.6507 322.5455 352.9591 359.0158 371.9919 402.1172 403.1602 436.8540 448.7918 473.6388 486.9890 516.0089 516.6983 548.3182 556.6006 560.7187 567.7674 612.2652 635.7598 647.1832 694.0964 738.7993 767.9600 791.3318 822.1286 830.7366 853.5733 884.0202 902.6030 916.2271 917.4075 919.4298 925.7190 928.6564 933.7300 936.1277 959.9137 961.7004 972.7897 990.1975 1009.0827 1017.3487 1022.1573 1052.2276 1082.7831 1117.6742 1138.9168 1140.4874 1180.7991 1188.4700 1205.9143 1214.8535 1214.9714 1232.1901 1270.0754 1270.2958 1302.5142 1316.0101 1330.8911 1334.0860 1358.7755 1369.4555 1379.9025 1384.1811 1407.8500 1411.2506 1465.5644 1466.4103 1467.1878 1476.7228 1478.7499 1489.4479 1491.3308 1491.9375 1503.8778 1505.7308 1568.7779 1624.5892 2129.5712 2982.7617 2983.0444 2988.1012 3001.1811 3002.7127 3009.1271 3058.6437 3064.4603 3065.2522 3074.9257 3074.9911 3080.7590 3081.3893 3086.9370 3088.2684 3149.6886 3151.7193 3174.9258 3181.8806 3431.1635</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">2.5261 2.6669 3.7716 5.4234 5.0096 5.0433 4.3408 2.9628 3.3472 1.1771 5.1418 1.1605 1.1186 4.2599 2.7590 2.2980 2.9506 4.2641 2.4873 2.4746 3.2318 3.2050 3.2260 3.2041 4.7245 5.3363 3.1741 5.9085 5.8075 7.2516 4.4948 3.2600 1.2452 5.4217 1.2967 8.4796 3.7341 6.2551 2.8982 4.7168 2.3423 1.3095 2.7594 6.5860 1.3370 1.8429 2.1564 3.6596 5.8041 1.2157 5.0728 2.1596 2.0762 1.4303 1.3745 3.9277 1.4530 1.4316 3.5758 5.4712 1.3702 1.7308 1.7428 1.0686 1.1854 2.9655 2.1784 2.1709 2.6751 1.9727 1.9606 1.2796 4.1942 1.3102 1.2422 5.0706 1.3197 1.2010 1.1940 3.6176 1.1986 1.0500 1.0508 1.0517 1.0759 1.0750 1.0745 1.0540 1.0532 1.6201 1.4948 7.4610 6.3743 6.2704 1.0355 1.0357 1.0370 1.0560 1.0561 1.0574 1.1086 1.1067 1.1064 1.1014 1.1009 1.0975 1.1006 1.0986 1.0984 1.0889 1.0896 1.0963 1.0960 1.1556</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0264 0.0040 0.0000 0.0061 0.0134 0.0436 0.0485 0.0664 0.0765 0.0285 0.1377 0.0344 0.0401 0.1864 0.1416 0.1349 0.1809 0.3130 0.1889 0.2018 0.3079 0.3069 0.3627 0.3802 0.6245 0.7456 0.4980 0.9294 1.0287 1.3236 0.8326 0.6192 0.2750 1.2911 0.3200 2.4069 1.2009 2.1735 1.0693 1.8784 0.9524 0.5621 1.2706 3.1613 0.6613 0.9139 1.0740 1.8478 2.9491 0.6245 2.6192 1.1724 1.1313 0.7975 0.7940 2.3563 0.8861 0.8812 2.3326 3.7793 1.0085 1.3228 1.3356 0.8778 0.9865 2.5409 1.8942 1.8881 2.3931 1.8749 1.8640 1.2790 4.2798 1.3674 1.3026 5.5157 1.4582 1.3474 1.3479 4.2246 1.4064 1.3288 1.3313 1.3339 1.3824 1.3850 1.4045 1.3812 1.3812 2.1589 1.9967 10.8185 9.9122 16.7544 5.4279 5.4300 5.4554 5.6038 5.6101 5.6411 6.1103 6.1233 6.1248 6.1358 6.1331 6.1370 6.1569 6.1680 6.1720 6.3646 6.3768 6.5111 6.5380 8.0156</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.0043 0.0001 0.0007 1.0056 1.0820 0.0362 0.1943 1.4198 1.9800 0.0021 0.6268 0.1136 0.0004 15.0430 9.1132 0.1635 4.5734 1.4958 0.2504 1.4717 0.0450 0.1628 2.3261 0.5276 0.5813 0.0003 0.4216 0.6705 1.4802 1.1603 5.7973 12.2445 66.1609 1.1315 66.4036 0.9059 6.4848 0.3345 0.0354 1.9671 221.7304 8.8096 11.9827 112.0654 0.0280 5.3236 7.8503 6.5389 30.8687 0.0576 32.3313 22.8632 9.5176 2.3873 0.0863 79.3439 1.9053 0.9292 95.7168 133.0349 3.5179 0.0396 0.0655 0.0264 19.2794 0.7256 6.5442 6.2841 72.4486 1.9996 2.0542 0.7042 233.8028 13.8153 0.5732 1.9222 5.4238 25.4333 25.8212 10.1913 31.1450 0.0384 0.2287 0.0188 6.1016 6.2864 12.5570 9.9358 8.8150 19.8593 3.7210 0.9123 5.4511 11.1878 20.9998 19.8035 6.7665 42.9221 41.4935 123.1411 0.8569 20.7230 16.2229 41.4471 35.7425 97.2483 0.6265 41.6230 42.6112 6.1095 7.5128 8.4484 0.9288 101.0568</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 8 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</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
