<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229996</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.20914"
                        y3="0.06764"
                        z3="-0.34447"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.22605"
                        y3="0.93589"
                        z3="-0.39169"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.01933"
                        y3="-1.02124"
                        z3="0.4082"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.53607"
                        y3="-0.2290"
                        z3="-0.37794"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.78314"
                        y3="0.0117"
                        z3="0.49288"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.66675"
                        y3="-1.43948"
                        z3="-1.32361"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.01337"
                        y3="0.3799"
                        z3="-0.34649"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.29242"
                        y3="-0.36471"
                        z3="0.52078"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.22767"
                        y3="0.68593"
                        z3="0.54189"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.00958"
                        y3="-2.75563"
                        z3="-0.63145"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.45788"
                        y3="1.04411"
                        z3="-0.28898"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.0975"
                        y3="-0.06309"
                        z3="0.25813"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.04275"
                        y3="0.25643"
                        z3="-0.90116"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.17644"
                        y3="0.16805"
                        z3="0.24959"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.32621"
                        y3="1.02157"
                        z3="0.68351"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.48674"
                        y3="2.32791"
                        z3="-0.0126"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.13065"
                        y3="0.56567"
                        z3="1.64677"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.37105"
                        y3="0.67704"
                        z3="-1.02184"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.57664"
                        y3="0.82541"
                        z3="1.21602"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.99871"
                        y3="-0.88713"
                        z3="1.10177"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.70845"
                        y3="-1.54948"
                        z3="-1.87457"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.43311"
                        y3="-1.2161"
                        z3="-2.09153"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.78709"
                        y3="1.25406"
                        z3="-0.98684"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.2571"
                        y3="-0.44696"
                        z3="-1.04184"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.32439"
                        y3="0.30384"
                        z3="1.3971"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.11092"
                        y3="-1.40167"
                        z3="0.84805"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.4530"
                        y3="-0.18675"
                        z3="1.1855"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.98923"
                        y3="1.51793"
                        z3="1.23302"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.03579"
                        y3="-3.58166"
                        z3="-1.3512"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.99074"
                        y3="-2.71277"
                        z3="-0.14458"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.27058"
                        y3="-3.01428"
                        z3="0.13548"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.74551"
                        y3="0.22531"
                        z3="-0.95828"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.28082"
                        y3="1.92844"
                        z3="-0.91173"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.31932"
                        y3="1.26171"
                        z3="0.35217"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.2417"
                        y3="-1.08579"
                        z3="0.64833"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.19604"
                        y3="0.66993"
                        z3="1.07874"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.61483"
                        y3="1.0192"
                        z3="-1.58144"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.34992"
                        y3="-0.64152"
                        z3="-1.46258"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.53619"
                        y3="2.88811"
                        z3="-0.0341"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.7877"
                        y3="2.18306"
                        z3="-1.06166"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.23981"
                        y3="2.96987"
                        z3="0.46164"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.98298"
                        y3="1.11786"
                        z3="2.01927"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.99484"
                        y3="-0.39821"
                        z3="2.12704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" 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 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <formula concise="C14H26O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O3/c1-5-7-8-13(6-2)11-16-9-10-17-14(15)12(3)4/h13H,3,5-11H2,1-2,4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,17,16,9,6,7,5,12,13,8,15,4,14,3,1,2/CRV:3.3,12.3,14.3,15.1/rA:43OOO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1;s2s12;s2s3;s14;s15;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16260.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=000229996.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000229996</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 12 13 14 14 5 6 8 18 7 19 20 10 21 22 9 23 24 25 26 11 27 28 29 30 31 32 33 34 13 35 36 37 38 15 16 17 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4523 1.4448 1.4565 1.3799 1.2101 1.54 1.5416 1.5404 1.1237 1.5341 1.108 1.1068 1.5261 1.1109 1.1077 1.5354 1.107 1.1075 1.1027 1.1024 1.5271 1.1075 1.1076 1.0959 1.0962 1.096 1.0959 1.096 1.0957 1.5296 1.1041 1.1047 1.108 1.1027 1.4962 1.4889 1.3352 1.1036 1.1009 1.0973 1.0817 1.0854</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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 13 5 5 5 6 6 8 4 4 4 7 7 19 4 4 4 10 10 21 5 5 5 9 9 23 1 1 1 4 4 25 7 7 7 11 11 27 6 6 6 29 29 30 9 9 9 32 32 33 1 1 1 13 13 35 2 2 2 12 12 37 2 2 3 14 14 16 15 15 15 39 39 40 15 15 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">12 14 6 8 18 8 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 4 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 3 15 15 16 17 17 39 40 41 40 41 41 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">113.5249 117.5506 113.6383 109.7341 108.477 110.9258 107.1003 106.6657 112.1799 109.4462 109.9907 109.2851 109.8591 105.8807 114.709 107.9911 109.0003 109.4723 109.448 105.8411 111.4373 110.0052 109.9255 109.814 109.757 105.7449 103.2022 108.3373 109.5171 112.7582 112.8921 109.8252 111.6581 109.8826 109.9077 109.7004 109.6792 105.8471 110.9499 111.642 111.6813 107.4433 107.3268 107.5754 111.6207 111.6077 111.1966 107.3509 107.4216 107.4129 102.9361 110.4466 109.2956 112.3738 111.671 109.9042 109.5358 101.9687 109.3702 111.7442 112.8267 110.8298 121.2245 110.2802 128.4921 116.6004 118.5159 124.8825 111.1999 111.0713 112.6582 106.4797 107.612 107.5285 123.2871 123.1636 113.5483</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">12 12 12 8 8 8 14 14 14 13 13 6 6 6 8 8 8 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 1 1 1 35 35 35 36 36 36 2 2 3 3 14 14 14 17 17 17 14 14 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">8 8 8 12 12 12 13 13 13 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">4 25 26 13 35 36 12 37 38 3 15 7 19 20 7 19 20 7 19 20 10 21 22 10 21 22 10 21 22 1 25 26 1 25 26 1 25 26 9 23 24 9 23 24 9 23 24 29 30 31 29 30 31 29 30 31 11 27 28 11 27 28 11 27 28 32 33 34 32 33 34 32 33 34 2 37 38 2 37 38 2 37 38 16 17 16 17 39 40 41 39 40 41 42 43 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">175.8334 -64.4076 55.3648 -172.212 -52.0494 68.981 -76.3274 165.1799 47.8036 1.549 -179.0394 64.4022 -174.1195 -58.1919 -170.7635 -49.2852 66.6424 -54.5889 66.8894 -177.1831 55.5142 177.8745 -67.5834 -68.6779 53.6823 168.2244 175.2898 -62.3499 52.1922 153.1115 36.4419 -88.7534 -80.5021 162.8283 37.633 35.7986 -80.871 153.9337 177.0966 55.0576 -60.9916 55.526 -66.513 177.4378 -60.2347 177.7263 61.6771 177.038 -63.1448 57.3421 55.4829 175.3001 -64.213 -60.1049 59.7123 -179.8008 179.6212 57.6622 -58.4293 -58.2294 179.8117 63.7201 57.6119 -64.347 179.5614 -60.101 60.0333 179.9563 61.9629 -177.9029 -57.9799 177.8181 -62.0477 57.8753 -146.23 -33.9941 91.6846 94.9434 -152.8208 -27.142 -29.0939 83.1419 -151.1794 20.3376 -160.0484 -160.3053 19.3088 -49.6361 68.7568 -170.5396 130.7773 -110.8298 9.8738 179.9828 -0.3969 -0.4379 179.1824</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">226</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11935 NPrTT= 59088 LenC2= 9603 LenP2D= 29788.</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= 222 RedAO= T EigKep= 1.79D-03 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 226</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="123">0.00129 0.00200 0.00288 0.00299 0.00329 0.00339 0.00395 0.00419 0.00471 0.00556 0.00867 0.00947 0.01077 0.01483 0.02023 0.02924 0.02966 0.03255 0.03393 0.03472 0.03501 0.03599 0.04673 0.04735 0.04784 0.04813 0.04857 0.05063 0.05095 0.05390 0.05425 0.05487 0.05559 0.05575 0.05594 0.05715 0.05731 0.06026 0.06212 0.07193 0.07379 0.08365 0.08392 0.08628 0.08839 0.10786 0.11217 0.11439 0.12231 0.12250 0.12337 0.12437 0.13008 0.13509 0.13568 0.13740 0.15941 0.15999 0.15999 0.16003 0.16003 0.16007 0.16016 0.16019 0.16064 0.16106 0.17211 0.17887 0.21464 0.21812 0.21868 0.21919 0.22319 0.22647 0.23745 0.24753 0.24947 0.25102 0.25267 0.25815 0.27421 0.28421 0.28887 0.28945 0.29352 0.29560 0.29812 0.30795 0.30896 0.31476 0.32058 0.32582 0.32832 0.32841 0.32860 0.32865 0.32874 0.32939 0.32994 0.33153 0.33165 0.33300 0.33382 0.33385 0.33397 0.33547 0.33710 0.33841 0.33990 0.34108 0.34134 0.34145 0.34152 0.34191 0.34310 0.35380 0.35777 0.37677 0.38312 0.41505 0.48989 0.57395 0.90100</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.76971675D-08.</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">0.00127664 0.00000084</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000048 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="216">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="216">2.78015 2.76404 2.81141 2.65431 2.37320 2.93628 2.93998 2.90840 2.09960 2.92024 2.09937 2.09755 2.92134 2.08991 2.09281 2.92121 2.09854 2.09490 2.10436 2.10384 2.91773 2.09674 2.09642 2.08888 2.08975 2.08926 2.09091 2.09099 2.08928 2.89696 2.09862 2.10195 2.07972 2.08407 2.83683 2.86188 2.57368 2.08774 2.08735 2.08466 2.06969 2.07009 1.96350 2.03059 1.99192 1.90878 1.87998 1.95221 1.86643 1.85776 1.99481 1.89590 1.91804 1.89365 1.90497 1.85083 2.01375 1.87803 1.89746 1.90605 1.90360 1.85877 1.96987 1.90876 1.91895 1.90601 1.90155 1.85513 1.89390 1.90977 1.91339 1.92331 1.94065 1.88273 1.97141 1.90545 1.90557 1.91175 1.91225 1.85368 1.92648 1.95404 1.95049 1.87598 1.87062 1.88257 1.93696 1.93704 1.94675 1.87759 1.88127 1.88144 1.84281 1.93535 1.93342 1.92923 1.92288 1.90000 1.92029 1.83156 1.91523 1.93021 1.93041 1.93383 2.14184 1.93435 2.20697 2.07671 2.04313 2.16334 1.93814 1.93739 1.93230 1.85639 1.89825 1.89920 2.11785 2.10332 2.06201 3.10498 -1.07904 0.98246 -3.11843 -1.02835 1.08331 -1.51932 2.68704 0.60851 0.01010 -3.12513 1.01762 3.13467 -1.13083 -3.06400 -0.94696 1.07073 -1.05179 1.06525 3.08295 0.99645 3.12887 -1.14777 -1.18219 0.95022 2.95677 3.07356 -1.07722 0.92934 3.00859 0.91787 -1.16888 -1.05050 -3.14122 1.05522 0.98220 -1.10853 3.08792 3.04236 0.91692 -1.11380 0.92407 -1.20137 3.05110 -1.08533 3.07242 1.04171 3.11819 -1.07593 1.03820 1.00084 3.08991 -1.07915 -1.02404 1.06503 -3.10403 3.13105 0.99961 -1.01996 -1.02514 3.12660 1.10703 0.99425 -1.13720 3.12642 -1.04215 1.04475 -3.14016 1.08576 -3.11053 -1.01225 3.11261 -1.08368 1.01460 -2.99699 -0.98162 1.16740 1.19209 -3.07573 -0.92670 -0.90858 1.10679 -3.02737 -0.01726 3.12379 3.13099 -0.01114 -1.03139 1.02995 3.14122 2.11078 -2.11106 0.00021 -3.13977 -0.00017 0.00125 3.14085</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="216">2.78012 2.76406 2.81138 2.65428 2.37314 2.93626 2.93994 2.90844 2.09961 2.92020 2.09938 2.09756 2.92134 2.08992 2.09282 2.92125 2.09854 2.09490 2.10435 2.10385 2.91771 2.09674 2.09642 2.08889 2.08976 2.08928 2.09092 2.09101 2.08928 2.89698 2.09861 2.10195 2.07972 2.08409 2.83697 2.86183 2.57363 2.08776 2.08733 2.08468 2.06973 2.07011 1.96355 2.03064 1.99188 1.90877 1.87994 1.95225 1.86644 1.85780 1.99480 1.89587 1.91802 1.89369 1.90497 1.85085 2.01379 1.87803 1.89744 1.90603 1.90361 1.85875 1.96984 1.90877 1.91897 1.90600 1.90156 1.85514 1.89386 1.90972 1.91347 1.92330 1.94065 1.88276 1.97140 1.90543 1.90557 1.91178 1.91225 1.85369 1.92646 1.95407 1.95048 1.87597 1.87063 1.88257 1.93698 1.93701 1.94677 1.87758 1.88126 1.88143 1.84277 1.93533 1.93341 1.92923 1.92286 1.90007 1.92036 1.83153 1.91529 1.93021 1.93038 1.93377 2.14193 1.93427 2.20696 2.07668 2.04308 2.16342 1.93814 1.93743 1.93230 1.85640 1.89818 1.89924 2.11798 2.10346 2.06175 3.10467 -1.07942 0.98213 -3.11895 -1.02890 1.08283 -1.51928 2.68706 0.60860 0.01011 -3.12522 1.01741 3.13448 -1.13102 -3.06420 -0.94713 1.07056 -1.05196 1.06511 3.08280 0.99661 3.12904 -1.14763 -1.18202 0.95040 2.95692 3.07365 -1.07711 0.92941 3.00788 0.91724 -1.16952 -1.05124 3.14131 1.05455 0.98151 -1.10913 3.08730 3.04268 0.91726 -1.11347 0.92440 -1.20101 3.05144 -1.08503 3.07274 1.04200 3.11904 -1.07508 1.03906 1.00167 3.09074 -1.07831 -1.02319 1.06588 -3.10317 3.13128 0.99982 -1.01974 -1.02493 3.12679 1.10724 0.99446 -1.13700 3.12663 -1.04233 1.04456 -3.14036 1.08556 -3.11074 -1.01247 3.11244 -1.08386 1.01441 -2.99724 -0.98186 1.16705 1.19188 -3.07593 -0.92702 -0.90887 1.10651 -3.02776 -0.01805 3.12296 3.13010 -0.01207 -1.03150 1.02987 3.14121 2.11072 -2.11110 0.00025 -3.13967 -0.00013 0.00131 3.14085</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000032 0.000006 0.006936 0.001277</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">-4.263252e-08</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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 12 13 14 14 5 6 8 18 7 19 20 10 21 22 9 23 24 25 26 11 27 28 29 30 31 32 33 34 13 35 36 37 38 15 16 17 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4712 1.4627 1.4877 1.4046 1.2558 1.5538 1.5558 1.5391 1.1111 1.5453 1.1109 1.11 1.5459 1.1059 1.1075 1.5458 1.1105 1.1086 1.1136 1.1133 1.544 1.1095 1.1094 1.1054 1.1058 1.1056 1.1065 1.1065 1.1056 1.533 1.1105 1.1123 1.1005 1.1028 1.5012 1.5144 1.3619 1.1048 1.1046 1.1032 1.0952 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 13 5 5 5 6 6 8 4 4 4 7 7 19 4 4 4 10 10 21 5 5 5 9 9 23 1 1 1 4 4 25 7 7 7 11 11 27 6 6 6 29 29 30 9 9 9 32 32 33 1 1 1 13 13 35 2 2 2 12 12 37 2 2 3 14 14 16 15 15 15 39 39 40 15 15 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">12 14 6 8 18 8 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 4 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 3 15 15 16 17 17 39 40 41 40 41 41 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">112.5003 116.3444 114.1288 109.3649 107.7148 111.8535 106.9388 106.442 114.294 108.6271 109.8954 108.4979 109.147 106.045 115.3795 107.6032 108.7167 109.2084 109.0683 106.4997 112.8651 109.3641 109.9475 109.2065 108.9507 106.2913 108.5125 109.4215 109.6294 110.1978 111.1913 107.8727 112.9533 109.1744 109.1814 109.5351 109.5637 106.208 110.3793 111.9582 111.7548 107.4859 107.1785 107.8631 110.9796 110.9843 111.5403 107.5777 107.789 107.7985 105.5852 110.8872 110.7767 110.5368 110.1729 108.8619 110.0248 104.9404 109.7348 110.5931 110.6042 110.8004 122.7182 110.8303 126.4503 118.9868 117.0629 123.9503 111.0475 111.0045 110.7124 106.3634 108.7619 108.8162 121.3438 120.5116 118.1444</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">12 12 12 8 8 8 14 14 14 13 13 6 6 6 8 8 8 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 1 1 1 35 35 35 36 36 36 2 2 3 3 14 14 14 17 17 17 14 14 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">8 8 8 12 12 12 13 13 13 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">4 25 26 13 35 36 12 37 38 3 15 7 19 20 7 19 20 7 19 20 10 21 22 10 21 22 10 21 22 1 25 26 1 25 26 1 25 26 9 23 24 9 23 24 9 23 24 29 30 31 29 30 31 29 30 31 11 27 28 11 27 28 11 27 28 32 33 34 32 33 34 32 33 34 2 37 38 2 37 38 2 37 38 16 17 16 17 39 40 41 39 40 41 42 43 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">177.9021 -61.8245 56.2909 -178.673 -58.9203 62.0689 -87.0504 153.9562 34.8653 0.5787 -179.0565 58.3056 179.6032 -64.7916 -175.5543 -54.2567 61.3485 -60.263 61.0346 176.6398 57.0925 179.2708 -65.7622 -67.7346 54.4437 169.4107 176.1018 -61.7199 53.247 172.3795 52.5898 -66.9716 -60.1891 180.0212 60.4597 56.2757 -63.514 176.9246 174.3143 52.5354 -63.8158 52.9454 -68.8335 174.8153 -62.1846 176.0365 59.6854 178.659 -61.6462 59.4843 57.3441 177.0389 -61.8306 -58.6733 61.0216 -177.8479 179.396 57.2732 -58.4395 -58.7362 179.141 63.4283 56.9661 -65.1568 179.1305 -59.7105 59.8597 -179.9178 62.2097 -178.2201 -57.9976 178.3396 -62.0902 58.1323 -171.715 -56.2428 66.8872 68.3016 -176.2261 -53.0962 -52.0578 63.4145 -173.4556 -0.9888 178.9801 179.3927 -0.6385 -59.0944 59.0117 179.9785 120.9391 -120.9548 0.012 -179.8956 -0.0098 0.0715</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.209138"
                                 y3="0.067644"
                                 z3="-0.344474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.226049"
                                 y3="0.935887"
                                 z3="-0.391686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.019333"
                                 y3="-1.021238"
                                 z3="0.408203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.536069"
                                 y3="-0.229003"
                                 z3="-0.377941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.783144"
                                 y3="0.011697"
                                 z3="0.492877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.666751"
                                 y3="-1.43948"
                                 z3="-1.323608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.013369"
                                 y3="0.3799"
                                 z3="-0.346485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.292423"
                                 y3="-0.364711"
                                 z3="0.520784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.227674"
                                 y3="0.685931"
                                 z3="0.541885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.009576"
                                 y3="-2.755631"
                                 z3="-0.631449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.457884"
                                 y3="1.044105"
                                 z3="-0.288981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.0975"
                                 y3="-0.063086"
                                 z3="0.258133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.04275"
                                 y3="0.256427"
                                 z3="-0.901163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.176441"
                                 y3="0.168049"
                                 z3="0.249594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.326208"
                                 y3="1.021566"
                                 z3="0.683505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.486744"
                                 y3="2.327912"
                                 z3="-0.012599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.130647"
                                 y3="0.565665"
                                 z3="1.64677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.371047"
                                 y3="0.677037"
                                 z3="-1.021839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.576644"
                                 y3="0.825413"
                                 z3="1.216019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.998707"
                                 y3="-0.887128"
                                 z3="1.101767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.708445"
                                 y3="-1.54948"
                                 z3="-1.874573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.433106"
                                 y3="-1.216097"
                                 z3="-2.09153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.787089"
                                 y3="1.254063"
                                 z3="-0.986839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.257101"
                                 y3="-0.446961"
                                 z3="-1.041844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.324395"
                                 y3="0.303843"
                                 z3="1.397095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.110917"
                                 y3="-1.401669"
                                 z3="0.84805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.452998"
                                 y3="-0.186749"
                                 z3="1.185502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.989226"
                                 y3="1.517925"
                                 z3="1.23302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.035793"
                                 y3="-3.581658"
                                 z3="-1.351195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.990741"
                                 y3="-2.712767"
                                 z3="-0.144583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.270582"
                                 y3="-3.01428"
                                 z3="0.135482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.74551"
                                 y3="0.225314"
                                 z3="-0.958277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.280823"
                                 y3="1.928441"
                                 z3="-0.911725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.31932"
                                 y3="1.26171"
                                 z3="0.352167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.241703"
                                 y3="-1.085789"
                                 z3="0.648332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.196036"
                                 y3="0.669926"
                                 z3="1.078743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.614825"
                                 y3="1.019197"
                                 z3="-1.581436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.34992"
                                 y3="-0.641516"
                                 z3="-1.462583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.536193"
                                 y3="2.888109"
                                 z3="-0.034104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.787696"
                                 y3="2.183063"
                                 z3="-1.061662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.239807"
                                 y3="2.969874"
                                 z3="0.461636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.982978"
                                 y3="1.11786"
                                 z3="2.019268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.994841"
                                 y3="-0.398214"
                                 z3="2.127045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" 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 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C14H26O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O3/c1-5-7-8-13(6-2)11-16-9-10-17-14(15)12(3)4/h13H,3,5-11H2,1-2,4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,17,16,9,6,7,5,12,13,8,15,4,14,3,1,2/CRV:3.3,12.3,14.3,15.1/rA:43OOO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1;s2s12;s2s3;s14;s15;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.543527 0.000000 4.430819 2.258198 0.000000 2.346002 5.878704 6.649733 0.000000 3.671213 7.124982 7.871008 1.539953 0.000000 3.044665 6.421522 6.919380 1.541628 2.579121 0.000000 4.814368 8.258279 9.171829 2.551229 1.534130 3.125944 0.000000 1.452277 4.789650 5.353359 1.540383 2.519157 2.538836 3.892562 0.000000 6.114792 9.502995 10.389102 3.912944 2.536281 4.547264 1.535380 5.045889 0.000000 3.986940 7.250366 7.313997 2.583084 3.085550 1.526062 3.732016 3.161132 4.855638 0.000000 7.314429 10.684975 11.682389 5.084583 3.896265 5.494871 2.533797 6.376001 1.527103 5.860266 0.000000 1.444828 2.439453 3.078585 3.692552 4.886858 4.308822 6.156665 2.423158 7.368834 4.990915 8.644062 0.000000 2.327346 1.456513 2.693278 4.634111 5.995355 5.023342 7.078964 3.678468 8.406353 5.888229 9.552866 1.529560 0.000000 4.426771 1.379877 1.210059 6.753461 7.964837 7.203360 9.211558 5.501441 10.421096 7.807879 11.679686 3.087616 2.425838 0.000000 5.710233 2.360941 2.440648 8.031562 9.167141 8.600735 10.410546 6.764209 11.559624 9.245627 12.821047 4.386272 3.725279 1.496240 0.000000 6.136939 2.681824 3.680649 8.428334 9.568238 9.076975 10.684503 7.313810 11.841923 9.920325 13.011070 5.005560 4.116029 2.539812 1.488917 0.000000 6.663779 3.567780 2.917183 8.935486 9.996079 9.499366 11.322397 7.565409 12.408196 9.988241 13.734053 5.258917 4.826851 2.434979 1.335233 2.504722 0.000000 2.346068 5.638402 6.765066 1.123719 2.175100 2.158275 2.743403 2.151361 4.161596 3.513308 5.152449 3.770534 4.435435 6.689186 7.891428 8.092517 8.911379 0.000000 3.788067 6.990962 7.858852 2.176074 1.108021 3.522407 2.168889 2.667848 2.738955 4.069224 4.168558 4.853308 6.031898 7.840691 8.920920 9.268873 9.720315 2.546269 0.000000 4.167018 7.599400 8.049098 2.182195 1.106843 2.821638 2.175393 2.816813 2.785009 2.733811 4.198779 5.230878 6.466734 8.286896 9.527439 10.077305 10.247509 3.099289 1.767481 0.000000 2.684067 5.720597 6.188501 2.160678 3.513754 1.110861 4.120690 2.704531 5.591043 2.166356 6.503602 3.825066 4.275546 6.487979 7.914568 8.382831 8.850145 2.474586 4.322273 3.813477 0.000000 3.885121 7.201725 7.862918 2.171501 2.882562 1.107657 2.844226 3.483040 4.285113 2.163649 4.955455 5.232279 5.793988 8.080961 9.456931 9.820676 10.421849 2.419951 3.889505 3.259643 1.769935 0.000000 4.772615 8.041506 9.201967 2.763572 2.177370 3.444477 1.106985 4.135946 2.176018 4.400398 2.768435 6.157372 6.902849 9.113345 10.252945 10.375642 11.251966 2.484239 2.549804 3.093302 4.257461 3.025773 0.000000 5.121823 8.619676 9.406628 2.809322 2.176760 2.788261 1.107533 4.262305 2.175696 3.248038 2.762884 6.497558 7.335010 9.541371 10.823116 11.144033 11.744567 3.097270 3.088821 2.524355 3.808142 2.240618 1.765622 0.000000 2.081502 4.930087 5.593673 2.214234 2.635983 3.499046 4.080978 1.102682 4.991946 4.039209 6.403946 2.701379 4.076997 5.620889 6.727173 7.244012 7.463815 2.661953 2.318933 2.942376 3.779697 4.350561 4.310024 4.688103 0.000000 2.096235 5.080392 5.163105 2.215684 3.043772 2.671731 4.453093 1.102420 5.534710 2.761709 6.896277 2.648945 3.969212 5.547821 6.880096 7.627557 7.546430 3.066828 3.342919 2.944224 2.791337 3.750750 4.892236 4.655535 1.804382 0.000000 6.433609 9.870754 10.534243 4.217638 2.765363 4.711755 2.177293 5.206252 1.107513 4.664506 2.167694 7.608241 8.759470 10.676459 11.851655 12.260359 12.614556 4.720255 3.049396 2.553642 5.807915 4.573647 3.093583 2.541446 5.156357 5.488874 0.000000 6.164513 9.375486 10.358519 4.191807 2.771882 5.130442 2.177667 5.109947 1.107583 5.533339 2.167475 7.326096 8.405876 10.301945 11.339638 11.571756 12.164264 4.345423 2.510063 3.124688 6.114834 5.006122 2.538214 3.093831 4.823024 5.698257 1.767274 0.000000 4.724497 7.780716 7.708828 3.526648 4.107473 2.173909 4.540285 4.110036 5.655455 1.095921 6.486977 5.661660 6.381616 8.284875 9.759751 10.456983 10.498176 4.322828 5.128877 3.768915 2.483047 2.510345 5.155967 3.854378 5.057578 3.646118 5.444036 6.434802 0.000000 4.697996 8.090475 8.205372 2.887838 2.805736 2.182730 3.263606 3.638269 4.126288 1.096157 5.114296 5.750929 6.766945 8.669333 10.071569 10.735389 10.788863 3.857947 3.813323 2.210522 3.091113 2.518249 4.132712 2.746383 4.311161 3.316276 3.769961 4.877549 1.767147 0.000000 3.738738 6.789306 6.603758 2.844619 3.401781 2.183092 4.390402 2.850521 5.432799 1.095990 6.599906 4.479795 5.511532 7.190573 8.619722 9.420035 9.256384 3.869794 4.197213 2.906011 2.549894 3.089418 5.080469 4.110538 3.673810 2.110235 5.156557 5.964376 1.765694 1.768698 0.000000 7.562970 11.009135 11.909353 5.261318 4.225142 5.357126 2.804065 6.646660 2.183227 5.605526 1.095949 8.930938 9.788476 11.983119 13.198457 13.431596 14.122671 5.393788 4.739950 4.418126 6.358903 4.686017 3.132315 2.578976 6.839931 7.065955 2.536961 3.091466 6.068678 4.836601 6.454929 0.000000 7.334376 10.566455 11.753142 5.239483 4.228543 5.727320 2.803359 6.570507 2.183102 6.345285 1.095998 8.690860 9.472315 11.649744 12.739875 12.805420 13.721173 5.067942 4.411905 4.770101 6.638856 5.107346 2.584403 3.123286 6.591586 7.228705 3.091550 2.537061 6.969548 5.740554 7.115451 1.765996 0.000000 8.227160 11.573894 12.548201 6.016750 4.707359 6.485074 3.492136 7.214635 2.177728 6.730521 1.095671 9.510017 10.485892 12.543949 13.651662 13.851976 14.524532 6.132837 4.840410 4.883349 7.520959 5.998856 3.777519 3.773594 7.137111 7.700686 2.505122 2.504174 7.367178 5.897442 7.410686 1.766533 1.766474 0.000000 2.102620 3.017688 2.788738 4.007353 5.145651 4.391999 6.501064 2.637805 7.677364 4.743373 9.005433 1.104070 2.200944 3.216176 4.596234 5.487309 5.256040 4.353044 5.214540 5.263741 3.909403 5.420117 6.670459 6.745313 3.012737 2.382118 7.765645 7.707627 5.340828 5.536627 4.039584 9.223350 9.173484 9.849448 0.000000 2.088733 2.520684 3.358670 4.105924 5.056554 5.014181 6.377468 2.752130 7.443114 5.687387 8.769322 1.104725 2.192700 3.134036 4.163915 4.727591 4.968291 4.139635 4.777185 5.423127 4.699346 5.919178 6.356542 6.883844 2.566698 3.109141 7.697598 7.236774 6.472167 6.312036 5.145926 9.181415 8.797895 9.561387 1.808279 0.000000 2.400494 2.004617 3.728766 4.498480 5.869915 4.944033 6.772500 3.845338 8.131688 6.044575 9.164339 2.196127 1.108020 3.261748 4.347911 4.377869 5.569529 4.039480 5.900395 6.507334 4.210481 5.544217 6.433756 7.047279 4.245279 4.380943 8.613943 8.123514 6.545924 6.885817 5.857741 9.414587 8.967039 10.123481 3.089021 2.715498 0.000000 2.881294 2.098243 2.535935 5.021902 6.470316 5.081638 7.517113 4.156564 8.908149 5.821036 10.020563 2.205448 1.102655 2.631183 4.028626 4.556273 5.041752 4.921419 6.667155 6.851371 4.179050 5.845435 7.399760 7.621131 4.751005 4.230160 9.203832 9.026119 6.136998 6.799352 5.434414 10.145118 9.982952 10.988552 2.425177 3.083775 1.820016 0.000000 5.528971 2.378132 3.968094 7.736375 8.818323 8.501368 9.878402 6.697873 11.001917 9.441782 12.137677 4.540877 3.727573 2.758375 2.150132 1.103554 3.280452 7.319455 8.463784 9.401443 7.878771 9.197132 9.513222 10.394558 6.563022 7.146345 11.476259 10.689596 10.046272 10.202481 9.011057 12.600984 11.888358 12.963741 5.206846 4.161179 3.797560 4.390740 0.000000 6.399326 2.926833 3.944002 8.693135 9.936418 9.201582 10.973873 7.689172 12.214004 10.097910 13.316893 5.365164 4.214535 2.894100 2.146545 1.100948 3.173200 8.296673 9.732518 10.482375 8.413372 9.881200 10.615777 11.353632 7.756210 8.005508 12.668873 12.016816 10.543709 10.973970 9.663404 13.674470 13.071859 14.207593 5.854530 5.287179 4.363210 4.467358 1.766133 0.000000 7.117699 3.734702 4.567530 9.378364 10.450423 10.097340 11.575621 8.237563 12.675209 10.932855 13.852752 5.973574 5.180280 3.486067 2.163283 1.097323 2.682663 9.033527 10.076235 10.959626 9.437009 10.844642 11.253201 12.087767 8.074649 8.561124 13.099448 12.339061 11.499812 11.718533 10.408804 14.322634 13.630045 14.659399 6.439278 5.577653 5.419386 5.645881 1.776160 1.773108 0.000000 7.643086 4.467698 3.994304 9.908224 10.929906 10.527681 12.249641 8.539656 13.300021 11.039990 14.624361 6.255804 5.803175 3.451165 2.130357 2.798468 1.081731 9.845834 10.594166 11.200857 9.890275 11.438567 12.148650 12.713717 8.370315 8.557506 13.524889 13.002166 11.568114 11.822794 10.307842 15.052932 14.584368 15.393513 6.300617 5.879960 6.464663 6.056725 3.651969 3.472101 2.531497 0.000000 6.694385 3.973668 2.691693 8.892694 9.922073 9.381600 11.309487 7.462266 12.372468 9.708050 13.743845 5.252532 5.021715 2.674333 2.132288 3.502571 1.085435 9.003317 9.692294 10.057894 8.756653 10.361057 11.343558 11.689758 7.388973 7.289345 12.485188 12.169171 10.187483 10.499014 8.895355 14.096285 13.816320 14.518979 5.025104 5.026767 5.911550 5.121530 4.195013 4.107767 3.765317 1.812874 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1954544 0.1126812 0.1079912</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.94003 -9.93139 -9.92763 -9.90338 -9.89142 -9.89040 -9.88386 -9.88186 -9.88145 -9.88100 -9.87407 -9.87282 -1.02721 -0.94606 -0.93786 -0.75050 -0.74126 -0.70811 -0.69070 -0.65688 -0.63647 -0.62896 -0.59511 -0.56480 -0.55487 -0.54475 -0.51421 -0.49086 -0.48179 -0.45303 -0.43994 -0.43271 -0.42650 -0.41776 -0.41031 -0.40296 -0.39093 -0.38304 -0.37814 -0.37427 -0.36485 -0.35610 -0.35216 -0.34601 -0.34322 -0.33916 -0.33163 -0.32708 -0.32479 -0.30293 -0.29542 -0.29295 -0.28630 -0.28081 -0.27417 -0.26958 -0.26470 -0.25536 -0.24983 -0.24235 -0.22723 -0.20210</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.07566 0.02639 0.03641 0.07792 0.08501 0.09084 0.09669 0.10451 0.11207 0.11488 0.12210 0.12271 0.12762 0.13002 0.13886 0.14098 0.14342 0.14632 0.15216 0.15515 0.16054 0.16236 0.17071 0.17803 0.17927 0.18302 0.18375 0.18755 0.18988 0.19220 0.19716 0.20542 0.21151 0.21422 0.22212 0.22794 0.22910 0.23702 0.23774 0.24124 0.24947 0.25917 0.26019 0.27209 0.27614 0.28303 0.28440 0.28844 0.29123 0.29774 0.30456 0.30965 0.31527 0.31793 0.33537 0.33841 0.34442 0.34655 0.35227 0.35918 0.37203 0.37457 0.38320 0.39670 0.40908 0.41318 0.42127 0.44340 0.45018 0.45319 0.45947 0.48852 0.49113 0.49996 0.50414 0.50863 0.51604 0.52365 0.54399 0.55523 0.56670 0.57223 0.60192 0.60737 0.61991 0.64912 0.68354 0.71390 0.76285 0.77636 0.79611 0.82232 0.85724 0.86800 0.87500 0.87835 0.89834 0.92033 0.92411 0.94189 0.94405 0.94928 0.97304 0.97755 0.98906 0.99182 1.01081 1.02381 1.04175 1.05884 1.07846 1.08027 1.08949 1.09205 1.09737 1.10881 1.12313 1.12638 1.14010 1.14756 1.16602 1.17787 1.19496 1.20442 1.21187 1.22042 1.22712 1.23975 1.25234 1.30821 1.32703 1.33391 1.38543 1.41982 1.51178 1.67900 1.74498 1.79037 22.32513 22.47561 22.50271 22.54993 22.55417 22.57836 22.61204 22.62274 22.63152 22.65875 22.68305 22.69372 22.70257 22.70833 41.52073 41.54666 41.56489</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3215 1.2192 0.6942</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4393</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.6680 -107.2003 -103.7080</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.6033 -0.9429 0.9364</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8575 -3.6749 -0.1826 -9.6033 -0.9429 0.9364</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-154.9404 -19.7392 -3.2746 -24.7708 40.2709 22.1561 -40.4896 -9.8941 -2.2134 -2.7990</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11583.8650 -1054.1166 -520.2016 81.1909 173.5382 394.7336 -73.3195 338.7342 -84.0419 -2157.6851 -2003.0771 -255.1132 8.0989 110.7695 143.7382</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.231064"
                                 y3="0.413211"
                                 z3="-0.630785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.428855"
                                 y3="0.992529"
                                 z3="-0.438476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.801187"
                                 y3="-1.206656"
                                 z3="0.255705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.654732"
                                 y3="0.114996"
                                 z3="-0.542051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.907357"
                                 y3="0.300306"
                                 z3="0.358457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.576124"
                                 y3="-1.27072"
                                 z3="-1.244923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.25324"
                                 y3="0.133261"
                                 z3="-0.3823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.387498"
                                 y3="0.4138"
                                 z3="0.278647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.473651"
                                 y3="0.46093"
                                 z3="0.508121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.60174"
                                 y3="-2.494805"
                                 z3="-0.301113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="7.820132"
                                 y3="0.280386"
                                 z3="-0.225582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.032327"
                                 y3="0.641236"
                                 z3="0.070096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.119483"
                                 y3="0.575773"
                                 z3="-1.008749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.191189"
                                 y3="-0.015696"
                                 z3="0.174091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.491899"
                                 y3="0.533775"
                                 z3="0.683793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-5.785428"
                                 y3="2.008833"
                                 z3="0.506112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.342513"
                                 y3="-0.344056"
                                 z3="1.284401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.698322"
                                 y3="0.882731"
                                 z3="-1.344012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.875254"
                                 y3="1.316484"
                                 z3="0.806272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.869402"
                                 y3="-0.411314"
                                 z3="1.209459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.645188"
                                 y3="-1.290755"
                                 z3="-1.841616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.413304"
                                 y3="-1.351765"
                                 z3="-1.965371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.265799"
                                 y3="0.79207"
                                 z3="-1.276183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.351074"
                                 y3="-0.904567"
                                 z3="-0.759488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.472776"
                                 y3="1.410175"
                                 z3="0.76857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.236071"
                                 y3="-0.34752"
                                 z3="1.076713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.452091"
                                 y3="-0.186815"
                                 z3="1.408706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.387508"
                                 y3="1.504329"
                                 z3="0.875018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="2.517846"
                                 y3="-3.431094"
                                 z3="-0.882668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.54028"
                                 y3="-2.54835"
                                 z3="0.28127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.759091"
                                 y3="-2.478235"
                                 z3="0.414428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.943639"
                                 y3="-0.761784"
                                 z3="-0.576131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="7.88015"
                                 y3="0.940338"
                                 z3="-1.111706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="8.676063"
                                 y3="0.51917"
                                 z3="0.432225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.202754"
                                 y3="-0.138069"
                                 z3="0.842714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.037312"
                                 y3="1.640042"
                                 z3="0.559574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.914521"
                                 y3="1.302473"
                                 z3="-1.80943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.199464"
                                 y3="-0.44533"
                                 z3="-1.417673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.016726"
                                 y3="2.628823"
                                 z3="1.001346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.77089"
                                 y3="2.289549"
                                 z3="-0.562102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.772508"
                                 y3="2.263757"
                                 z3="0.927585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.310711"
                                 y3="-0.019082"
                                 z3="1.680029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.072832"
                                 y3="-1.401262"
                                 z3="1.38233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C14H26O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O3/c1-5-7-8-13(6-2)11-16-9-10-17-14(15)12(3)4/h13H,3,5-11H2,1-2,4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,17,16,9,6,7,5,12,13,8,15,4,14,3,1,2/CRV:3.3,12.3,14.3,15.1/rA:43OOO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1;s2s12;s2s3;s14;s15;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.710472 0.000000 4.434961 2.336008 0.000000 2.443557 6.147424 6.637926 0.000000 3.808737 7.411767 7.855135 1.553810 0.000000 2.951625 6.467799 6.551799 1.555769 2.609815 0.000000 5.036107 8.724694 9.175243 2.603479 1.545324 3.143602 0.000000 1.471193 4.903719 5.435886 1.539061 2.523676 2.563534 3.931859 0.000000 6.345807 9.961841 10.412341 3.975761 2.575667 4.611127 1.545839 5.091544 0.000000 3.766344 6.967672 6.554910 2.621435 3.154729 1.545904 3.734137 3.204760 4.937907 0.000000 7.601038 11.273517 11.725953 5.177728 3.956173 5.562788 2.575877 6.453745 1.543998 5.910922 0.000000 1.462665 2.474954 3.334027 3.774395 4.959825 4.290195 6.322267 2.439422 7.520910 4.814457 8.864744 0.000000 2.386285 1.487735 2.757540 4.819050 6.186108 5.051142 7.412510 3.739324 8.726742 5.676191 9.974796 1.533003 0.000000 4.515320 1.404603 1.255845 6.884517 8.106806 7.027461 9.461977 5.596173 10.680710 7.246771 12.021616 3.228124 2.457827 0.000000 5.873241 2.392926 2.463914 8.248980 9.407782 8.489355 10.805322 6.892362 11.967061 8.697663 13.345462 4.502883 3.773547 1.501187 0.000000 6.327458 2.734695 3.786725 8.713298 9.843320 9.150800 11.232063 7.351649 12.356416 9.554002 13.734416 4.965118 4.217537 2.598183 1.514439 0.000000 6.888637 3.639254 2.874132 9.192229 10.311761 9.316559 11.724642 7.831920 12.864862 9.334841 14.256595 5.535649 4.892710 2.443114 1.361933 2.540111 0.000000 2.610843 6.194704 7.012007 1.111062 2.167806 2.159190 2.830936 2.138031 4.226277 3.536201 5.276992 3.996970 4.839201 7.111763 8.444731 8.755860 9.494749 0.000000 4.020094 7.416492 8.099204 2.179730 1.110939 3.548065 2.170614 2.698547 2.751823 4.168220 4.207171 5.008220 6.307125 8.200114 9.400595 9.690109 10.362855 2.489383 0.000000 4.159789 7.612557 7.770467 2.195499 1.109977 2.904331 2.178364 2.776161 2.834572 2.868750 4.259819 5.141300 6.462316 8.136439 9.423560 9.978354 10.212412 3.092927 1.774227 0.000000 2.523759 5.738302 5.836851 2.164297 3.534007 1.105931 4.144329 2.732659 5.648337 2.176667 6.573430 3.815275 4.283730 6.304931 7.787466 8.462456 8.629693 2.465916 4.333843 3.876803 0.000000 3.875940 7.392041 7.550040 2.180060 2.893718 1.107468 2.845485 3.500961 4.332407 2.175990 5.011080 5.280040 5.936519 8.011910 9.480294 10.100422 10.332109 2.426986 3.874914 3.342457 1.773491 0.000000 5.090052 8.737217 9.410198 2.795542 2.181569 3.389754 1.110501 4.195450 2.179977 4.341834 2.808950 6.442175 7.393287 9.601584 10.937838 11.259961 11.941537 2.569973 2.558368 3.094588 4.215056 2.915947 0.000000 5.288440 8.988280 9.213346 2.890856 2.187656 2.840786 1.108571 4.304154 2.175223 3.209018 2.790236 6.620085 7.619892 9.628938 11.032767 11.580644 11.884092 3.251645 3.092364 2.513046 3.879913 2.325745 1.775619 0.000000 2.119901 5.065311 5.909782 2.189118 2.706878 3.529693 4.152942 1.113580 5.096827 4.203291 6.523319 2.711951 4.093826 5.870862 7.020111 7.287578 8.026341 2.498632 2.404600 3.042372 3.760029 4.343777 4.353171 4.768038 0.000000 2.122333 5.084591 5.175532 2.201571 2.841010 2.835143 4.300874 1.113304 5.330021 2.893837 6.740927 2.671431 4.057260 5.511804 6.796812 7.428286 7.581431 3.084088 3.131666 2.637447 3.094142 3.873387 4.803488 4.540394 1.800131 0.000000 6.574247 10.121069 10.368182 4.279776 2.795707 4.820759 2.178852 5.223779 1.109546 4.803697 2.181905 7.648141 8.938540 10.716015 11.987646 12.465649 12.796174 4.776208 3.043505 2.600073 5.906741 4.687828 3.094209 2.535443 5.268181 5.229045 0.000000 6.431157 9.917066 10.561367 4.227523 2.804934 5.169303 2.178816 5.152185 1.109376 5.631021 2.182148 7.513107 8.762402 10.710304 11.920522 12.188970 12.870026 4.349778 2.520204 3.181571 6.138582 5.007092 2.528480 3.090079 4.916786 5.477894 1.774531 0.000000 4.480122 7.424891 6.795159 3.565040 4.170669 2.191310 4.520772 4.172475 5.721061 1.105388 6.505466 5.485924 6.129902 7.602160 9.073588 10.023267 9.629744 4.342176 5.218675 3.914431 2.502432 2.509522 5.053832 3.798117 5.220790 3.871763 5.590530 6.513229 0.000000 4.533608 7.850141 7.463105 2.924973 2.873247 2.211606 3.250477 3.661804 4.208550 1.105845 5.155170 5.579139 6.592208 8.136427 9.552057 10.382067 10.175205 3.888798 3.914687 2.353036 3.111200 2.548595 4.069580 2.657851 4.492434 3.284169 3.914921 4.988331 1.783076 0.000000 3.433336 6.299876 5.706031 2.905490 3.512616 2.208865 4.434385 2.918969 5.556487 1.105591 6.689979 4.200200 5.137678 6.444198 7.856311 8.778494 8.423038 3.907731 4.362520 3.059027 2.552023 3.109469 5.084296 4.093513 3.914988 2.291750 5.316338 6.123332 1.779356 1.787536 0.000000 7.801757 11.507832 11.782648 5.361198 4.277039 5.432911 2.841993 6.715328 2.198067 5.622711 1.106461 9.107912 10.160839 12.180868 13.556533 14.047593 14.412850 5.550444 4.773049 4.462126 6.446064 4.775144 3.174171 2.602961 6.956846 6.920620 2.548506 3.108480 6.054619 4.828719 6.494309 0.000000 7.682295 11.329146 11.955460 5.320779 4.284169 5.747975 2.843248 6.660694 2.198161 6.349715 1.106506 8.995464 10.006805 12.177212 13.498178 13.802428 14.480164 5.187352 4.456379 4.827097 6.662228 5.092661 2.623712 3.150232 6.694074 7.112773 3.108425 2.548164 6.922152 5.739843 7.175172 1.785523 0.000000 8.512298 12.145420 12.597277 6.113019 4.774296 6.574632 3.539504 7.290944 2.204489 6.820501 1.105597 9.715909 10.891438 12.880951 14.170203 14.538200 15.067482 6.246645 4.880921 4.957205 7.607850 6.078281 3.824007 3.808249 7.265973 7.517978 2.529423 2.530630 7.433517 5.984040 7.538518 1.787196 1.787340 0.000000 2.128601 2.806284 2.870246 4.106313 5.151690 4.463300 6.576788 2.707792 7.707006 4.619169 9.095539 1.110540 2.185836 3.064764 4.344353 5.071824 5.162814 4.587177 5.282349 5.092733 4.079839 5.537724 6.870012 6.790230 3.092089 2.458961 7.675895 7.765989 5.259641 5.349864 3.798990 9.276780 9.353174 9.909162 0.000000 2.128578 2.671115 3.979325 4.143734 5.126899 4.978520 6.536709 2.731720 7.603125 5.574984 8.995524 1.112306 2.182521 3.582876 4.591579 4.762716 5.710269 4.260531 4.929387 5.357822 4.642315 5.927414 6.619537 7.001888 2.529241 3.063675 7.755617 7.432757 6.358901 6.210832 4.980074 9.365687 9.099664 9.778662 1.808098 0.000000 2.604520 2.066105 3.757661 4.888192 6.292721 5.206330 7.401389 4.006637 8.743035 6.090234 9.915478 2.179018 1.100542 3.294715 4.427719 4.565589 5.647121 4.655225 6.353234 6.745704 4.404247 5.954411 7.218162 7.665655 4.258106 4.580232 9.087055 8.727582 6.550681 6.996765 5.721427 10.147192 9.826165 10.853527 3.100910 2.548652 0.000000 2.695135 2.130180 2.438304 4.964262 6.403427 4.849469 7.546494 4.059792 8.930448 5.338410 10.116326 2.180892 1.102844 2.585588 4.026777 4.752157 4.947355 5.075183 6.704634 6.613178 3.959271 5.711809 7.568443 7.593071 4.659174 4.246696 9.105199 9.099104 5.608390 6.344586 4.812428 10.182872 10.179013 11.073819 2.489416 3.099818 1.813692 0.000000 5.925545 2.696642 4.091994 8.219042 9.245245 8.826297 10.659011 6.814889 11.703494 9.273025 13.107457 4.548973 4.080382 2.891253 2.171602 1.104784 3.267391 8.250545 8.990417 9.394095 8.235692 9.783245 10.690702 11.093991 6.607035 6.925443 11.816409 11.460235 9.850983 10.027162 8.505187 13.489096 13.177457 13.866037 4.714577 4.124146 4.391280 4.820688 0.000000 6.288785 2.680050 4.095362 8.701734 9.923355 9.100242 11.234472 7.447672 12.426504 9.646714 13.742848 5.056736 4.058238 2.889912 2.170906 1.104578 3.266833 8.620793 9.791190 10.167021 8.333904 9.978865 11.160684 11.573220 7.417188 7.664029 12.626073 12.268191 10.076292 10.526844 8.965823 14.049880 13.728558 14.588947 5.360476 4.907827 4.171538 4.578935 1.768683 0.000000 7.409660 3.829119 4.617785 9.780074 10.873755 10.227865 12.283054 8.392208 13.374859 10.584429 14.771888 6.026403 5.315009 3.525176 2.166155 1.103155 2.667002 9.836869 10.690504 10.976598 9.547808 11.188921 12.326528 12.643801 8.290874 8.424864 13.458335 13.182014 11.046221 11.398583 9.774354 15.099008 14.852963 15.554655 6.066146 5.780737 5.658212 5.809657 1.794849 1.795291 0.000000 7.899690 4.536543 3.969357 10.211056 11.300160 10.386118 12.733000 8.821003 13.842413 10.407248 15.253309 6.515059 5.876413 3.463997 2.146209 2.795892 1.095233 10.494705 11.299248 11.196884 9.707073 11.404801 12.944720 12.925019 8.945567 8.574342 13.766498 13.806159 10.714932 11.229325 9.482114 15.438169 15.475029 16.044428 6.166230 6.585107 6.560618 5.991852 3.568526 3.567629 2.463166 0.000000 6.861781 4.004520 2.543133 9.064912 10.175845 9.040129 11.564972 7.756874 12.714017 8.903820 14.086439 5.594679 5.025425 2.630629 2.137710 3.532578 1.095447 9.464814 10.328717 9.992892 8.365039 10.059638 11.850863 11.633559 8.075709 7.390794 12.583690 12.804682 9.113187 9.743719 7.964654 14.167073 14.366245 14.903713 5.060089 5.939942 5.898226 4.874095 4.183550 4.182591 3.758817 1.879200 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4097155 0.1071887 0.1037850</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= 207 207 207 207 207 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 11935 NPrTT= 59088 LenC2= 9497 LenP2D= 29500.</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= 222 RedAO= T EigKep= 1.70D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 205 205 206 206 206 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-773.245925465808</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.406205222250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160279756442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.556566535015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150361312766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-772.376425332769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.180141202246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.560419672624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.183994339855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.695726336516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135306663892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.697174780193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001448443677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.697552138133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000377357940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.697632267285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080129152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.697636135611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003868326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.697677014749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040879138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.697676710262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000304487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.697677290115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000579853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.697677325592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.697677363555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.697677364378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.697677364457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.697677364457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-773.697677364</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.705476279040e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.190858440297e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.453143761268e+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=312081705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169152 IEndB=      169152 NGot=   402653184 MDV=    96116152</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116152 LenY=    96066427</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.26486315e-01 4.79653979e-01 2.73121547e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000738689 -0.000713643 -0.007809994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007595905 0.021133352 -0.005987536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002266656 -0.070062971 0.013791396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000489777 0.005284359 0.008171219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000381929 0.000595935 -0.003718537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003698006 0.002816477 -0.010068888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001212153 -0.002247097 0.004542583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002885074 0.006908328 -0.014175952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000703888 0.000076791 -0.000468539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002217149 -0.003519568 0.000173269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005615645 0.001477518 0.001980682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004013804 -0.001284166 -0.009329404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001204804 0.003991705 -0.002185652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008689879 0.050492225 -0.004530153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012618689 0.000934269 -0.011832308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120522 0.016399725 -0.003769025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014288097 -0.011611517 0.018118699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057400 -0.005663783 0.007498304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055122 0.001624604 -0.000286863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001257500 -0.000598011 0.001137371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001446136 0.000827571 0.001013287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000216430 -0.000534506 -0.000325832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000935645 0.002092558 0.000044573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001607529 -0.000821240 0.000505585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003872712 0.001623841 0.006248883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001275826 -0.004549718 0.004120954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000491272 -0.001458982 0.000059705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001323392 0.000920993 0.000048736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000094714 -0.004595311 -0.003931668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005386108 -0.000689151 0.002382187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003922563 -0.002355437 0.004326814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000947426 -0.005512662 -0.003877566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001993979 0.005423167 -0.003562113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006072312 0.001557334 0.003343116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003663876 -0.001900414 0.002227677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005268477 0.002446533 0.003219655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004888651 -0.006831901 0.003835346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002290477 -0.001709902 0.000117975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031667 -0.000842432 -0.000640846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000101347 -0.000692881 -0.003807041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004350672 0.000232207 0.002930818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006825964 0.009138422 0.000461352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005329229 -0.007802621 0.000007729</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070062971</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009312348</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713523487287</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713539235546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015748258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713539266116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713539315868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713539334237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713539337089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713539337237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713539337242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713539337243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-773.713539337</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.697302348063e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.160289132686e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.438367560006e+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=312081705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169152 IEndB=      169152 NGot=   402653184 MDV=    96116152</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116152 LenY=    96066427</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.807599 -18.761746 -18.758367 -10.028002 -9.952955 -9.945344 -9.936792 -9.934346 -9.910842 -9.897052 -9.896107 -9.887739 -9.887579 -9.885362 -9.879656 -9.878537 -9.874732 -1.006066 -0.933385 -0.927077 -0.744921 -0.737151 -0.704782 -0.687860 -0.653195 -0.633090 -0.628381 -0.594425 -0.563715 -0.554636 -0.542369 -0.513283 -0.489164 -0.479678 -0.448439 -0.436857 -0.431727 -0.419651 -0.413423 -0.407789 -0.401563 -0.393256 -0.379400 -0.375814 -0.371860 -0.361761 -0.352711 -0.350749 -0.346616 -0.342487 -0.338123 -0.331561 -0.325588 -0.321486 -0.304248 -0.295945 -0.293692 -0.286653 -0.278899 -0.276310 -0.267057 -0.264848 -0.258249 -0.254546 -0.239817 -0.229208 -0.204442 -0.087328 0.023433 0.025522 0.075283 0.083479 0.087322 0.095869 0.099609 0.108534 0.112541 0.116275 0.119136 0.124038 0.132491 0.134955 0.136999 0.143684 0.146039 0.148356 0.156195 0.157245 0.161938 0.164809 0.171917 0.175344 0.178361 0.180267 0.187564 0.188695 0.189927 0.197466 0.198925 0.204466 0.212608 0.214402 0.223160 0.226005 0.226815 0.230351 0.232816 0.244176 0.251216 0.255869 0.259472 0.270246 0.274470 0.276089 0.276923 0.288123 0.296607 0.301712 0.307661 0.311013 0.316518 0.330681 0.337421 0.339705 0.345217 0.348224 0.350383 0.363496 0.371897 0.380509 0.388075 0.400668 0.411782 0.417255 0.428718 0.443367 0.447808 0.450085 0.468327 0.472558 0.481078 0.488402 0.497387 0.503757 0.506024 0.544904 0.549599 0.553095 0.568323 0.589518 0.593254 0.617239 0.642517 0.692279 0.725537 0.758384 0.775002 0.803797 0.834761 0.851680 0.866823 0.875245 0.884822 0.893627 0.918599 0.920809 0.931811 0.934344 0.942033 0.969431 0.978861 0.982965 0.998716 1.010127 1.019479 1.031840 1.059086 1.063767 1.076938 1.086685 1.096717 1.098176 1.103315 1.112153 1.118952 1.133681 1.139176 1.145378 1.167846 1.192761 1.195030 1.204748 1.210565 1.220591 1.227795 1.261500 1.308024 1.314644 1.347507 1.369737 1.388921 1.512183 1.670869 1.742859 1.788441 22.316094 22.472666 22.506793 22.541629 22.551854 22.578733 22.603121 22.617694 22.622514 22.653820 22.674302 22.683420 22.683707 22.697595 41.511676 41.542769 41.553513</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.115733 29.117947 29.117090 15.956859 15.957974 15.958468 15.958595 15.956235 15.955448 15.956070 15.958385 15.957800 15.958875 15.958092 15.958446 15.957699 15.957729 2.478694 2.538806 2.746893 1.550245 1.369498 1.417996 1.587351 1.391367 1.509301 1.483251 1.670073 1.466841 1.422875 1.484836 1.274947 1.560990 1.337520 1.218009 1.499082 1.061618 1.210984 1.205547 1.670717 1.355616 1.084622 1.364354 1.219516 1.079677 1.261978 1.285720 1.181295 1.194394 1.199754 1.262354 1.313513 1.264259 1.190095 1.162811 1.894288 1.293288 1.252186 1.587402 1.144646 1.190459 1.536603 1.631297 2.043273 1.378618 2.423252 2.154960 1.783838 1.971364 2.061268 1.083237 1.352440 1.286155 1.207662 1.272515 1.132802 1.276133 1.230416 1.260525 1.486141 1.266401 1.171416 1.447236 1.309517 1.164131 1.047417 1.011580 1.289007 1.216837 1.221058 1.168900 0.918588 1.072806 1.405591 1.141317 1.325497 1.095660 1.162203 1.262561 1.237528 1.260734 1.355437 1.443802 1.578328 1.515553 1.459709 1.613832 1.479690 1.566438 1.536299 1.424662 1.335898 1.430754 1.292991 1.378019 1.747302 1.895851 1.364836 1.322838 1.455190 1.550494 1.504222 1.455134 1.501845 1.567779 1.660911 1.775742 1.614956 1.609750 1.644823 1.993506 2.011669 1.798013 2.081060 2.470902 2.229995 2.149566 2.119125 2.286074 2.095479 1.979209 2.206101 2.318543 2.414979 2.335258 1.974453 2.093159 2.345901 1.869616 1.830229 2.766339 1.581718 2.045249 2.086601 2.447045 2.424536 2.465009 2.703525 2.792652 2.891778 2.959040 2.864932 3.074836 2.815985 2.906176 2.879250 2.987143 2.915130 3.049121 2.916038 3.037394 2.836476 2.892404 2.652575 2.827481 2.708488 2.645533 2.838081 2.619049 2.622613 2.757449 2.607934 2.618549 2.685336 2.627757 2.681241 2.691987 2.706000 2.686279 2.645751 2.691204 2.644804 2.781285 2.660307 2.751630 2.911892 2.789905 2.773258 3.032907 3.046986 2.766422 2.925844 5.042888 5.328002 5.069987 57.409787 57.410249 57.411940 57.391906 57.414233 57.385817 57.397193 57.403566 57.397750 57.389966 57.386452 57.384802 57.391234 57.370803 105.849197 105.845637 105.840769</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.697302348063D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3926.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 23:06:44 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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">16  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">17  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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13238 0.85939 0.94203 0.92037 0.93958 1.35350 1.11941 0.16537 0.46826 0.38336 1.13240 0.85927 0.94954 0.90657 1.04537 1.18133 1.18649 0.25571 0.36027 0.39810 1.13253 0.85916 0.97563 0.85446 1.23173 1.05938 1.08537 0.40953 0.24030 0.39851 1.17434 0.81407 0.72390 0.57719 0.84878 0.88749 0.87593 0.01457 0.05122 0.05254 1.17430 0.81419 0.72079 0.64791 0.85873 0.91365 0.88156 0.06714 0.19220 0.15516 1.17429 0.81427 0.72201 0.64480 0.93283 0.84048 0.88276 0.18343 0.04820 0.16347 1.17431 0.81423 0.72436 0.61485 0.85716 0.91461 0.88109 0.03827 0.20266 0.14139 1.17444 0.81409 0.74311 0.63575 0.78184 0.95000 0.84302 0.03975 0.21868 0.12043 1.17431 0.81427 0.72378 0.61164 0.85333 0.91272 0.88284 0.04266 0.19004 0.14973 1.17425 0.81439 0.72367 0.68891 0.91601 0.88723 0.90026 0.24184 0.17789 0.19859 1.17426 0.81436 0.72489 0.68495 0.88012 0.91546 0.90349 0.16180 0.23157 0.20654 1.17440 0.81418 0.74742 0.59889 0.74706 0.96132 0.88242 -0.00058 0.18979 0.11478 1.17442 0.81410 0.74980 0.62968 0.70703 0.98270 0.89379 0.03806 0.19707 0.13139 1.17465 0.81390 0.80749 0.26406 0.86370 0.82448 0.75227 0.10517 0.07701 0.15580 1.17446 0.81404 0.76434 0.36194 0.85791 0.90918 0.79714 -0.01250 -0.16674 0.15721 1.17420 0.81431 0.72486 0.72497 0.93150 0.86451 0.93447 0.21334 0.14202 0.22934 1.17446 0.81417 0.75833 0.63874 0.89849 0.94713 0.75419 0.21137 0.21089 0.22283 0.51446 0.27756 0.51358 0.30388 0.51389 0.28831 0.51183 0.25787 0.51619 0.28101 0.51329 0.29750 0.51499 0.28204 0.51562 0.29272 0.51494 0.29669 0.51402 0.29102 0.51413 0.29271 0.51089 0.27239 0.51277 0.27083 0.51244 0.26806 0.51085 0.27879 0.51093 0.27880 0.51136 0.27300 0.51328 0.26607 0.51318 0.29495 0.51342 0.24924 0.50834 0.24841 0.50651 0.25478 0.50618 0.25102 0.51024 0.27522 0.51285 0.25779 0.50729 0.23725</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.283637 -0.275051 -0.246604 -0.020023 -0.425627 -0.406554 -0.362924 -0.321108 -0.355320 -0.723016 -0.697437 -0.229679 -0.318022 0.161478 0.343012 -0.753512 -0.630601 0.207983 0.182541 0.197803 0.230299 0.202802 0.189215 0.202973 0.191657 0.188367 0.194962 0.193161 0.216725 0.216402 0.219492 0.210359 0.210277 0.215637 0.220648 0.191870 0.237338 0.243247 0.238708 0.242805 0.214539 0.229354 0.255459</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">2.20830694e-02 7.95916154e-01 4.31227729e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0561 2.0230 1.0961</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3015</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.9072 -107.5662 -105.7259</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.8924 -2.4242 0.9742</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4925 -5.1664 -3.3261 -6.8924 -2.4242 0.9742</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-191.1179 -18.6605 4.0971 -21.5685 24.3757 35.6933 -33.6166 -8.5548 3.1832 -1.4456</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11956.5520 -880.6262 -468.7571 162.7325 100.5818 304.4135 -35.8924 354.0171 -54.7549 -2251.3063 -2168.9630 -214.1005 -15.9954 99.0006 107.9638</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">-773.7135393</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.576E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.161E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.3140031,-3.8411189,-2.4728842,-5.1243506,-1.8023185,0.7243038</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H26O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0220831 0.7959162 0.4312277</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="0.23106427"
                        y3="0.41321071"
                        z3="-0.63078489">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000012559 0.000011640 0.000004275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005680 -0.000000722 -0.000003439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009083 0.000031232 0.000010755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005557 -0.000005712 -0.000009651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010703 0.000003611 -0.000008471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008327 0.000003283 0.000009639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000018476 -0.000006506 -0.000008168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014738 -0.000007353 0.000006714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012350 0.000003952 0.000005394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002841 0.000001159 0.000001847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004951 -0.000000212 0.000001912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003901 -0.000004879 0.000014796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014675 0.000006527 0.000014294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000039741 -0.000051164 -0.000029550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000045624 0.000024049 0.000026582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008823 -0.000010716 -0.000011516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000044525 0.000026134 -0.000025130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007131 -0.000001731 -0.000001197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004684 0.000006610 -0.000001937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002806 -0.000001965 -0.000004661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003859 0.000002355 0.000000694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001207 -0.000002702 -0.000003504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000540 -0.000000623 0.000000405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001280 -0.000003807 -0.000003525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002593 -0.000000623 -0.000005753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001492 0.000000661 0.000004602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001696 -0.000000241 -0.000002576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000222 0.000001725 -0.000001402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004348 -0.000002077 -0.000000576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000830 0.000001070 0.000006997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004813 -0.000001837 0.000002796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001739 -0.000002778 -0.000001167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002808 0.000001207 -0.000004421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002006 0.000001660 -0.000002418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000283 -0.000001132 -0.000002590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003462 0.000001098 -0.000006609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005589 -0.000002019 -0.000000783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000007729 -0.000003483 -0.000004614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000608 0.000003053 0.000001616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000831 -0.000001057 0.000003794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001297 0.000001013 0.000004946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000013026 -0.000013649 0.000009651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000014756 -0.000005048 0.000011950</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.42885529"
                        y3="0.992529"
                        z3="-0.43847581"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.80118659"
                        y3="-1.20665595"
                        z3="0.25570456"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.65473167"
                        y3="0.11499557"
                        z3="-0.54205107"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.90735717"
                        y3="0.3003061"
                        z3="0.35845706"/>
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                        id="a6"
                        x3="2.5761237"
                        y3="-1.2707201"
                        z3="-1.24492336"/>
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                        id="a7"
                        x3="5.25324039"
                        y3="0.13326146"
                        z3="-0.38230048"/>
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                        id="a8"
                        x3="1.38749844"
                        y3="0.4137997"
                        z3="0.27864746"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.47365068"
                        y3="0.46093046"
                        z3="0.50812091"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.60174026"
                        y3="-2.49480524"
                        z3="-0.3011128"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.8201322"
                        y3="0.28038569"
                        z3="-0.22558186"/>
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                        id="a12"
                        x3="-1.03232742"
                        y3="0.64123588"
                        z3="0.07009629"/>
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                        id="a13"
                        x3="-2.11948257"
                        y3="0.57577275"
                        z3="-1.00874936"/>
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                        id="a14"
                        x3="-4.19118914"
                        y3="-0.01569624"
                        z3="0.17409121"/>
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                        x3="-5.49189918"
                        y3="0.53377535"
                        z3="0.68379323"/>
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                        id="a16"
                        x3="-5.78542784"
                        y3="2.00883345"
                        z3="0.50611181"/>
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                        x3="-6.34251341"
                        y3="-0.34405584"
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                        z3="-1.34401173"/>
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                        z3="0.80627179"/>
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                        z3="-1.84161607"/>
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                        y3="-1.35176532"
                        z3="-1.96537115"/>
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                        z3="0.7685701"/>
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                        y3="-0.3475196"
                        z3="1.07671269"/>
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                        id="a27"
                        x3="6.452091"
                        y3="-0.18681453"
                        z3="1.40870589"/>
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                        id="a28"
                        x3="6.38750778"
                        y3="1.5043288"
                        z3="0.87501849"/>
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                        id="a29"
                        x3="2.51784586"
                        y3="-3.43109405"
                        z3="-0.88266847"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.54028038"
                        y3="-2.54835031"
                        z3="0.28126979"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.75909093"
                        y3="-2.47823502"
                        z3="0.41442831"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.94363942"
                        y3="-0.76178402"
                        z3="-0.5761312"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.88014979"
                        y3="0.9403384"
                        z3="-1.11170647"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.67606298"
                        y3="0.51916996"
                        z3="0.43222495"/>
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                        id="a35"
                        x3="-1.20275362"
                        y3="-0.13806925"
                        z3="0.8427143"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.03731233"
                        y3="1.64004153"
                        z3="0.55957359"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.91452053"
                        y3="1.30247297"
                        z3="-1.8094304"/>
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                        id="a38"
                        x3="-2.19946409"
                        y3="-0.44532951"
                        z3="-1.41767324"/>
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                        id="a39"
                        x3="-5.01672558"
                        y3="2.62882293"
                        z3="1.00134583"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.77088975"
                        y3="2.28954915"
                        z3="-0.56210155"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.77250754"
                        y3="2.26375665"
                        z3="0.92758521"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.31071079"
                        y3="-0.01908208"
                        z3="1.68002874"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.0728315"
                        y3="-1.4012621"
                        z3="1.38232975"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O3/c1-5-7-8-13(6-2)11-16-9-10-17-14(15)12(3)4/h13H,3,5-11H2,1-2,4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,17,16,9,6,7,5,12,13,8,15,4,14,3,1,2/CRV:3.3,12.3,14.3,15.1/rA:43OOO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1;s2s12;s2s3;s14;s15;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229996</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H26O3)]</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>
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                        id="a1"
                        x3="0.23106"
                        y3="0.41321"
                        z3="-0.63079"/>
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                        id="a2"
                        x3="-3.42885"
                        y3="0.99253"
                        z3="-0.43848"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.80119"
                        y3="-1.20666"
                        z3="0.25571"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.65473"
                        y3="0.1150"
                        z3="-0.54205"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.90736"
                        y3="0.30031"
                        z3="0.35846"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.57612"
                        y3="-1.27072"
                        z3="-1.24492"/>
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                        id="a7"
                        x3="5.25324"
                        y3="0.13326"
                        z3="-0.3823"/>
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                        id="a8"
                        x3="1.3875"
                        y3="0.4138"
                        z3="0.27865"/>
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                        id="a9"
                        x3="6.47365"
                        y3="0.46093"
                        z3="0.50812"/>
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                        id="a10"
                        x3="2.60174"
                        y3="-2.49481"
                        z3="-0.30111"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.82013"
                        y3="0.28039"
                        z3="-0.22558"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.03233"
                        y3="0.64124"
                        z3="0.0701"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.11948"
                        y3="0.57577"
                        z3="-1.00875"/>
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                        id="a14"
                        x3="-4.19119"
                        y3="-0.0157"
                        z3="0.17409"/>
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                        id="a15"
                        x3="-5.4919"
                        y3="0.53378"
                        z3="0.68379"/>
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                        id="a16"
                        x3="-5.78543"
                        y3="2.00883"
                        z3="0.50611"/>
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                        id="a17"
                        x3="-6.34251"
                        y3="-0.34406"
                        z3="1.2844"/>
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                        id="a18"
                        x3="2.69832"
                        y3="0.88273"
                        z3="-1.34401"/>
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                        id="a19"
                        x3="3.87525"
                        y3="1.31648"
                        z3="0.80627"/>
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                        id="a20"
                        x3="3.8694"
                        y3="-0.41131"
                        z3="1.20946"/>
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                        id="a21"
                        x3="1.64519"
                        y3="-1.29076"
                        z3="-1.84162"/>
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                        id="a22"
                        x3="3.4133"
                        y3="-1.35177"
                        z3="-1.96537"/>
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                        id="a23"
                        x3="5.2658"
                        y3="0.79207"
                        z3="-1.27618"/>
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                        id="a24"
                        x3="5.35107"
                        y3="-0.90457"
                        z3="-0.75949"/>
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                        id="a25"
                        x3="1.47278"
                        y3="1.41018"
                        z3="0.76857"/>
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                        id="a26"
                        x3="1.23607"
                        y3="-0.34752"
                        z3="1.07671"/>
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                        id="a27"
                        x3="6.45209"
                        y3="-0.18682"
                        z3="1.40871"/>
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                        id="a28"
                        x3="6.38751"
                        y3="1.50433"
                        z3="0.87502"/>
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                        id="a29"
                        x3="2.51785"
                        y3="-3.43109"
                        z3="-0.88267"/>
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                        id="a30"
                        x3="3.54028"
                        y3="-2.54835"
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                        id="a31"
                        x3="1.75909"
                        y3="-2.47824"
                        z3="0.41443"/>
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                        id="a32"
                        x3="7.94364"
                        y3="-0.76178"
                        z3="-0.57613"/>
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                        id="a33"
                        x3="7.88015"
                        y3="0.94034"
                        z3="-1.11171"/>
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                        id="a34"
                        x3="8.67606"
                        y3="0.51917"
                        z3="0.43223"/>
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                        id="a35"
                        x3="-1.20275"
                        y3="-0.13807"
                        z3="0.84271"/>
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                        id="a36"
                        x3="-1.03731"
                        y3="1.64004"
                        z3="0.55957"/>
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                        id="a37"
                        x3="-1.91452"
                        y3="1.30247"
                        z3="-1.80943"/>
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                        id="a38"
                        x3="-2.19946"
                        y3="-0.44533"
                        z3="-1.41767"/>
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                        id="a39"
                        x3="-5.01673"
                        y3="2.62882"
                        z3="1.00135"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.77089"
                        y3="2.28955"
                        z3="-0.5621"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.77251"
                        y3="2.26376"
                        z3="0.92759"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.31071"
                        y3="-0.01908"
                        z3="1.68003"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.07283"
                        y3="-1.40126"
                        z3="1.38233"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <formula concise="C14H26O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O3/c1-5-7-8-13(6-2)11-16-9-10-17-14(15)12(3)4/h13H,3,5-11H2,1-2,4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,17,16,9,6,7,5,12,13,8,15,4,14,3,1,2/CRV:3.3,12.3,14.3,15.1/rA:43OOO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1;s2s12;s2s3;s14;s15;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17108.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=000229996-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000229996</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000281 0.000070 0.086959 0.026332</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.426316e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1178.4778370492</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.231064"
                                 y3="0.413211"
                                 z3="-0.630785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.428855"
                                 y3="0.992529"
                                 z3="-0.438476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.801187"
                                 y3="-1.206656"
                                 z3="0.255705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.654732"
                                 y3="0.114996"
                                 z3="-0.542051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.907357"
                                 y3="0.300306"
                                 z3="0.358457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.576124"
                                 y3="-1.27072"
                                 z3="-1.244923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.25324"
                                 y3="0.133261"
                                 z3="-0.3823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.387498"
                                 y3="0.4138"
                                 z3="0.278647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.473651"
                                 y3="0.46093"
                                 z3="0.508121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.60174"
                                 y3="-2.494805"
                                 z3="-0.301113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.820132"
                                 y3="0.280386"
                                 z3="-0.225582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.032327"
                                 y3="0.641236"
                                 z3="0.070096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.119483"
                                 y3="0.575773"
                                 z3="-1.008749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.191189"
                                 y3="-0.015696"
                                 z3="0.174091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.491899"
                                 y3="0.533775"
                                 z3="0.683793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.785428"
                                 y3="2.008833"
                                 z3="0.506112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.342513"
                                 y3="-0.344056"
                                 z3="1.284401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.698322"
                                 y3="0.882731"
                                 z3="-1.344012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.875254"
                                 y3="1.316484"
                                 z3="0.806272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.869402"
                                 y3="-0.411314"
                                 z3="1.209459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.645188"
                                 y3="-1.290755"
                                 z3="-1.841616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.413304"
                                 y3="-1.351765"
                                 z3="-1.965371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.265799"
                                 y3="0.79207"
                                 z3="-1.276183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.351074"
                                 y3="-0.904567"
                                 z3="-0.759488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.472776"
                                 y3="1.410175"
                                 z3="0.76857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.236071"
                                 y3="-0.34752"
                                 z3="1.076713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.452091"
                                 y3="-0.186815"
                                 z3="1.408706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.387508"
                                 y3="1.504329"
                                 z3="0.875018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.517846"
                                 y3="-3.431094"
                                 z3="-0.882668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.54028"
                                 y3="-2.54835"
                                 z3="0.28127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.759091"
                                 y3="-2.478235"
                                 z3="0.414428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.943639"
                                 y3="-0.761784"
                                 z3="-0.576131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.88015"
                                 y3="0.940338"
                                 z3="-1.111706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.676063"
                                 y3="0.51917"
                                 z3="0.432225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.202754"
                                 y3="-0.138069"
                                 z3="0.842714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.037312"
                                 y3="1.640042"
                                 z3="0.559574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.914521"
                                 y3="1.302473"
                                 z3="-1.80943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.199464"
                                 y3="-0.44533"
                                 z3="-1.417673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.016726"
                                 y3="2.628823"
                                 z3="1.001346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.77089"
                                 y3="2.289549"
                                 z3="-0.562102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.772508"
                                 y3="2.263757"
                                 z3="0.927585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.310711"
                                 y3="-0.019082"
                                 z3="1.680029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.072832"
                                 y3="-1.401262"
                                 z3="1.38233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C14H26O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O3/c1-5-7-8-13(6-2)11-16-9-10-17-14(15)12(3)4/h13H,3,5-11H2,1-2,4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,17,16,9,6,7,5,12,13,8,15,4,14,3,1,2/CRV:3.3,12.3,14.3,15.1/rA:43OOO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1;s2s12;s2s3;s14;s15;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.710472 0.000000 4.434961 2.336008 0.000000 2.443557 6.147424 6.637927 0.000000 3.808737 7.411766 7.855135 1.553809 0.000000 2.951626 6.467799 6.551800 1.555769 2.609814 0.000000 5.036106 8.724693 9.175243 2.603478 1.545324 3.143602 0.000000 1.471192 4.903718 5.435886 1.539062 2.523676 2.563534 3.931859 0.000000 6.345808 9.961841 10.412341 3.975761 2.575668 4.611127 1.545839 5.091545 0.000000 3.766344 6.967671 6.554910 2.621435 3.154729 1.545903 3.734136 3.204760 4.937907 0.000000 7.601038 11.273517 11.725954 5.177728 3.956173 5.562788 2.575877 6.453745 1.543997 5.910923 0.000000 1.462664 2.474954 3.334028 3.774395 4.959825 4.290195 6.322266 2.439421 7.520910 4.814457 8.864743 0.000000 2.386285 1.487734 2.757540 4.819051 6.186108 5.051142 7.412510 3.739323 8.726743 5.676191 9.974796 1.533004 0.000000 4.515319 1.404603 1.255846 6.884517 8.106805 7.027461 9.461976 5.596173 10.680710 7.246771 12.021615 3.228124 2.457827 0.000000 5.873241 2.392926 2.463913 8.248980 9.407782 8.489355 10.805322 6.892361 11.967061 8.697662 13.345461 4.502883 3.773546 1.501187 0.000000 6.327458 2.734695 3.786725 8.713298 9.843320 9.150800 11.232063 7.351649 12.356416 9.554002 13.734415 4.965118 4.217537 2.598183 1.514439 0.000000 6.888636 3.639254 2.874132 9.192229 10.311761 9.316559 11.724641 7.831919 12.864862 9.334840 14.256595 5.535649 4.892709 2.443113 1.361933 2.540111 0.000000 2.610844 6.194703 7.012008 1.111062 2.167807 2.159190 2.830936 2.138031 4.226278 3.536201 5.276992 3.996969 4.839201 7.111763 8.444731 8.755860 9.494749 0.000000 4.020094 7.416492 8.099204 2.179730 1.110940 3.548065 2.170614 2.698547 2.751824 4.168221 4.207171 5.008220 6.307125 8.200113 9.400595 9.690109 10.362855 2.489384 0.000000 4.159789 7.612557 7.770467 2.195498 1.109977 2.904331 2.178363 2.776161 2.834572 2.868751 4.259819 5.141299 6.462316 8.136438 9.423560 9.978354 10.212411 3.092927 1.774227 0.000000 2.523759 5.738301 5.836851 2.164298 3.534007 1.105932 4.144329 2.732659 5.648338 2.176667 6.573430 3.815274 4.283730 6.304930 7.787465 8.462456 8.629692 2.465916 4.333844 3.876803 0.000000 3.875940 7.392040 7.550041 2.180059 2.893718 1.107467 2.845484 3.500961 4.332407 2.175990 5.011079 5.280039 5.936519 8.011909 9.480294 10.100422 10.332108 2.426986 3.874914 3.342457 1.773491 0.000000 5.090052 8.737216 9.410198 2.795541 2.181569 3.389754 1.110502 4.195450 2.179977 4.341834 2.808950 6.442174 7.393287 9.601583 10.937837 11.259960 11.941536 2.569972 2.558368 3.094588 4.215056 2.915947 0.000000 5.288441 8.988280 9.213347 2.890856 2.187656 2.840786 1.108571 4.304155 2.175223 3.209019 2.790236 6.620085 7.619892 9.628938 11.032767 11.580644 11.884092 3.251645 3.092364 2.513047 3.879914 2.325746 1.775619 0.000000 2.119901 5.065311 5.909782 2.189118 2.706878 3.529692 4.152941 1.113580 5.096827 4.203290 6.523319 2.711950 4.093826 5.870861 7.020111 7.287579 8.026341 2.498632 2.404600 3.042371 3.760029 4.343777 4.353170 4.768038 0.000000 2.122334 5.084591 5.175533 2.201571 2.841010 2.835143 4.300874 1.113305 5.330022 2.893836 6.740927 2.671431 4.057261 5.511804 6.796812 7.428286 7.581430 3.084089 3.131666 2.637446 3.094142 3.873387 4.803488 4.540395 1.800131 0.000000 6.574248 10.121068 10.368182 4.279775 2.795708 4.820759 2.178852 5.223780 1.109546 4.803697 2.181905 7.648141 8.938541 10.716014 11.987646 12.465649 12.796174 4.776208 3.043505 2.600073 5.906741 4.687828 3.094210 2.535443 5.268181 5.229045 0.000000 6.431157 9.917066 10.561368 4.227523 2.804934 5.169303 2.178816 5.152185 1.109376 5.631021 2.182148 7.513107 8.762402 10.710304 11.920522 12.188970 12.870025 4.349778 2.520205 3.181571 6.138582 5.007092 2.528480 3.090079 4.916786 5.477895 1.774531 0.000000 4.480123 7.424891 6.795160 3.565040 4.170669 2.191310 4.520772 4.172475 5.721061 1.105387 6.505466 5.485924 6.129902 7.602160 9.073588 10.023267 9.629743 4.342176 5.218675 3.914431 2.502432 2.509522 5.053832 3.798117 5.220790 3.871763 5.590530 6.513228 0.000000 4.533608 7.850140 7.463105 2.924973 2.873246 2.211606 3.250476 3.661804 4.208550 1.105846 5.155170 5.579139 6.592208 8.136427 9.552056 10.382066 10.175204 3.888798 3.914687 2.353036 3.111200 2.548595 4.069580 2.657852 4.492433 3.284168 3.914921 4.988331 1.783076 0.000000 3.433336 6.299876 5.706032 2.905490 3.512616 2.208864 4.434384 2.918970 5.556487 1.105591 6.689979 4.200200 5.137678 6.444198 7.856311 8.778494 8.423037 3.907731 4.362520 3.059027 2.552022 3.109469 5.084296 4.093513 3.914987 2.291750 5.316337 6.123333 1.779356 1.787535 0.000000 7.801757 11.507831 11.782648 5.361198 4.277039 5.432910 2.841993 6.715328 2.198067 5.622711 1.106461 9.107911 10.160839 12.180867 13.556532 14.047592 14.412849 5.550443 4.773049 4.462126 6.446065 4.775144 3.174171 2.602960 6.956845 6.920620 2.548506 3.108480 6.054619 4.828719 6.494309 0.000000 7.682296 11.329146 11.955460 5.320779 4.284169 5.747975 2.843249 6.660695 2.198161 6.349715 1.106506 8.995464 10.006806 12.177212 13.498178 13.802429 14.480164 5.187353 4.456379 4.827097 6.662229 5.092661 2.623712 3.150231 6.694074 7.112773 3.108425 2.548164 6.922151 5.739843 7.175172 1.785523 0.000000 8.512298 12.145420 12.597278 6.113019 4.774296 6.574632 3.539505 7.290944 2.204489 6.820501 1.105597 9.715908 10.891438 12.880951 14.170203 14.538201 15.067481 6.246646 4.880921 4.957205 7.607850 6.078281 3.824007 3.808249 7.265973 7.517978 2.529423 2.530630 7.433516 5.984040 7.538518 1.787196 1.787340 0.000000 2.128601 2.806283 2.870246 4.106314 5.151690 4.463300 6.576788 2.707792 7.707006 4.619169 9.095539 1.110541 2.185836 3.064764 4.344352 5.071823 5.162813 4.587177 5.282350 5.092733 4.079839 5.537724 6.870012 6.790231 3.092090 2.458962 7.675896 7.765989 5.259641 5.349864 3.798991 9.276780 9.353174 9.909162 0.000000 2.128579 2.671115 3.979325 4.143734 5.126899 4.978520 6.536709 2.731720 7.603126 5.574984 8.995524 1.112307 2.182521 3.582877 4.591580 4.762717 5.710269 4.260531 4.929387 5.357822 4.642315 5.927414 6.619537 7.001888 2.529241 3.063675 7.755617 7.432757 6.358902 6.210832 4.980075 9.365686 9.099664 9.778662 1.808098 0.000000 2.604520 2.066104 3.757661 4.888192 6.292721 5.206331 7.401389 4.006636 8.743035 6.090234 9.915478 2.179018 1.100542 3.294714 4.427718 4.565589 5.647120 4.655225 6.353234 6.745704 4.404247 5.954411 7.218162 7.665656 4.258106 4.580232 9.087055 8.727582 6.550681 6.996765 5.721427 10.147192 9.826166 10.853527 3.100910 2.548652 0.000000 2.695135 2.130180 2.438304 4.964262 6.403427 4.849469 7.546493 4.059791 8.930449 5.338409 10.116326 2.180892 1.102845 2.585588 4.026777 4.752158 4.947354 5.075183 6.704634 6.613177 3.959270 5.711809 7.568443 7.593071 4.659174 4.246696 9.105199 9.099104 5.608389 6.344585 4.812427 10.182872 10.179013 11.073819 2.489416 3.099819 1.813693 0.000000 5.925545 2.696642 4.091994 8.219043 9.245245 8.826298 10.659011 6.814889 11.703495 9.273025 13.107457 4.548974 4.080382 2.891253 2.171602 1.104784 3.267391 8.250546 8.990417 9.394095 8.235692 9.783246 10.690703 11.093992 6.607036 6.925444 11.816409 11.460236 9.850984 10.027162 8.505187 13.489096 13.177457 13.866038 4.714577 4.124147 4.391280 4.820688 0.000000 6.288785 2.680051 4.095362 8.701735 9.923355 9.100242 11.234471 7.447672 12.426504 9.646714 13.742848 5.056737 4.058238 2.889912 2.170906 1.104579 3.266834 8.620793 9.791190 10.167021 8.333903 9.978865 11.160684 11.573220 7.417188 7.664030 12.626073 12.268192 10.076292 10.526843 8.965823 14.049880 13.728559 14.588947 5.360476 4.907828 4.171538 4.578935 1.768683 0.000000 7.409660 3.829120 4.617785 9.780075 10.873756 10.227866 12.283054 8.392208 13.374859 10.584429 14.771889 6.026404 5.315009 3.525176 2.166156 1.103156 2.667002 9.836870 10.690504 10.976598 9.547808 11.188921 12.326528 12.643802 8.290874 8.424865 13.458336 13.182015 11.046222 11.398583 9.774354 15.099008 14.852964 15.554656 6.066146 5.780737 5.658211 5.809657 1.794849 1.795291 0.000000 7.899690 4.536543 3.969356 10.211056 11.300160 10.386118 12.732999 8.821003 13.842414 10.407248 15.253309 6.515060 5.876413 3.463997 2.146209 2.795891 1.095234 10.494705 11.299248 11.196884 9.707073 11.404801 12.944719 12.925019 8.945567 8.574342 13.766498 13.806159 10.714932 11.229325 9.482114 15.438169 15.475029 16.044428 6.166230 6.585108 6.560617 5.991852 3.568526 3.567629 2.463166 0.000000 6.861782 4.004520 2.543133 9.064913 10.175845 9.040129 11.564972 7.756874 12.714017 8.903820 14.086439 5.594680 5.025425 2.630630 2.137710 3.532578 1.095446 9.464814 10.328717 9.992892 8.365039 10.059639 11.850863 11.633560 8.075709 7.390794 12.583691 12.804683 9.113187 9.743719 7.964655 14.167073 14.366246 14.903713 5.060089 5.939943 5.898226 4.874095 4.183550 4.182591 3.758817 1.879199 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H26O3</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="0.043428"
                                 y3="-0.258609"
                                 z3="0.623052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.647513"
                                 y3="-0.635711"
                                 z3="0.671479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.936755"
                                 y3="1.486332"
                                 z3="-0.261367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.471512"
                                 y3="-0.118666"
                                 z3="0.386833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.662543"
                                 y3="-0.48211"
                                 z3="-0.542509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.50553"
                                 y3="1.3415"
                                 z3="0.922721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.053026"
                                 y3="-0.311224"
                                 z3="0.109703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.148065"
                                 y3="-0.434182"
                                 z3="-0.332646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.204772"
                                 y3="-0.812702"
                                 z3="-0.791198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.547039"
                                 y3="2.443946"
                                 z3="-0.160195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.596206"
                                 y3="-0.629287"
                                 z3="-0.147616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.265977"
                                 y3="-0.490271"
                                 z3="0.013809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.289004"
                                 y3="-0.234863"
                                 z3="1.12659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.38572"
                                 y3="0.338466"
                                 z3="-0.020575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.739547"
                                 y3="-0.187444"
                                 z3="-0.400223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.102571"
                                 y3="-1.611604"
                                 z3="-0.034834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.572196"
                                 y3="0.664142"
                                 z3="-1.060795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.516145"
                                 y3="-0.789301"
                                 z3="1.271545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.551708"
                                 y3="-1.539647"
                                 z3="-0.864251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.617881"
                                 y3="0.126859"
                                 z3="-1.469445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.610139"
                                 y3="1.486506"
                                 z3="1.55544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.383044"
                                 y3="1.455285"
                                 z3="1.588684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.077507"
                                 y3="-0.861331"
                                 z3="1.074066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.226813"
                                 y3="0.755632"
                                 z3="0.355763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.153102"
                                 y3="-1.484019"
                                 z3="-0.703966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.995766"
                                 y3="0.237015"
                                 z3="-1.207715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.170361"
                                 y3="-0.273802"
                                 z3="-1.760473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.042889"
                                 y3="-1.884587"
                                 z3="-1.026932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.545011"
                                 y3="3.444769"
                                 z3="0.309091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.454755"
                                 y3="2.373093"
                                 z3="-0.787831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.667822"
                                 y3="2.39498"
                                 z3="-0.828708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.794408"
                                 y3="0.43724"
                                 z3="0.070312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.667533"
                                 y3="-1.184276"
                                 z3="0.80698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.401719"
                                 y3="-0.993763"
                                 z3="-0.811432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.434892"
                                 y3="0.202852"
                                 z3="-0.837278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.35105"
                                 y3="-1.53705"
                                 z3="-0.352583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.081312"
                                 y3="-0.874646"
                                 z3="1.997644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.291734"
                                 y3="0.829765"
                                 z3="1.414387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.396002"
                                 y3="-2.329903"
                                 z3="-0.487994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.046379"
                                 y3="-1.766736"
                                 z3="1.057352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.123039"
                                 y3="-1.854065"
                                 z3="-0.376611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.57625"
                                 y3="0.354101"
                                 z3="-1.369482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.251311"
                                 y3="1.684727"
                                 z3="-1.296258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C14H26O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O3/c1-5-7-8-13(6-2)11-16-9-10-17-14(15)12(3)4/h13H,3,5-11H2,1-2,4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,17,16,9,6,7,5,12,13,8,15,4,14,3,1,2/CRV:3.3,12.3,14.3,15.1/rA:43OOO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1;s2s12;s2s3;s14;s15;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4097157 0.1071887 0.1037850</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= 11935 NPrTT= 59088 LenC2= 9497 LenP2D= 29500.</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= 222 RedAO= T EigKep= 1.70D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 205 205 206 206 206 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-773.277288168853</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.423587468853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146299300001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.498377641781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074790172928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-772.776275299577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.722102342204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.648580337823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.872305038246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.688678876901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040098539077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.712635990610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023957113710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713137509272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000501518661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713206815720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069306448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713214171161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007355441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713493269716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279098555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713493143438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000126278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713493571068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000427630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713493626112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713493675098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713493677915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713493678093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.713493678108</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">-773.713493678</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.697304759154e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.160289605863e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.438367799221e+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=312082081.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169528 IEndB=      169528 NGot=   402653184 MDV=    96115776</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96115776 LenY=    96066051</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652528 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=311925134.</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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 2.03D+02 7.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 9.65D+01 2.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.56D-01 5.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 6.67D-05 7.73D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 4.74D-09 8.62D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.05D-13 4.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.26D-16 1.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 575 with 132 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 165.96 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">219.466 -6.781 148.929 14.199 -7.719 129.494</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">282.655 -13.325 265.490 31.713 -28.614 224.447</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">PT2375.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 23:16:53 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.80759 -18.76172 -18.75836 -10.02800 -9.95295 -9.94534 -9.93679 -9.93434 -9.91084 -9.89705 -9.89611 -9.88775 -9.88758 -9.88536 -9.87966 -9.87854 -9.87473 -1.00606 -0.93338 -0.92707 -0.74492 -0.73716 -0.70478 -0.68786 -0.65319 -0.63309 -0.62838 -0.59442 -0.56372 -0.55464 -0.54237 -0.51328 -0.48916 -0.47968 -0.44844 -0.43685 -0.43173 -0.41965 -0.41342 -0.40779 -0.40156 -0.39326 -0.37940 -0.37581 -0.37186 -0.36176 -0.35271 -0.35075 -0.34662 -0.34249 -0.33812 -0.33156 -0.32559 -0.32149 -0.30425 -0.29594 -0.29369 -0.28665 -0.27890 -0.27631 -0.26706 -0.26485 -0.25825 -0.25454 -0.23982 -0.22920 -0.20443</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.08732 0.02343 0.02552 0.07529 0.08348 0.08732 0.09587 0.09961 0.10853 0.11254 0.11627 0.11914 0.12403 0.13250 0.13496 0.13700 0.14368 0.14603 0.14835 0.15619 0.15724 0.16194 0.16481 0.17193 0.17534 0.17836 0.18027 0.18756 0.18869 0.18993 0.19747 0.19893 0.20447 0.21262 0.21439 0.22316 0.22600 0.22681 0.23035 0.23282 0.24417 0.25122 0.25587 0.25947 0.27026 0.27447 0.27611 0.27692 0.28812 0.29661 0.30169 0.30767 0.31096 0.31652 0.33067 0.33742 0.33972 0.34522 0.34823 0.35039 0.36351 0.37187 0.38051 0.38810 0.40066 0.41179 0.41727 0.42872 0.44338 0.44782 0.45009 0.46833 0.47257 0.48110 0.48840 0.49738 0.50375 0.50604 0.54493 0.54960 0.55311 0.56833 0.58953 0.59327 0.61726 0.64252 0.69229 0.72554 0.75839 0.77498 0.80378 0.83475 0.85167 0.86682 0.87525 0.88482 0.89363 0.91861 0.92082 0.93181 0.93434 0.94204 0.96943 0.97886 0.98296 0.99872 1.01014 1.01948 1.03185 1.05909 1.06377 1.07694 1.08669 1.09671 1.09818 1.10331 1.11215 1.11895 1.13368 1.13918 1.14538 1.16784 1.19276 1.19504 1.20475 1.21057 1.22059 1.22780 1.26150 1.30802 1.31466 1.34751 1.36972 1.38894 1.51219 1.67088 1.74285 1.78843 22.31609 22.47267 22.50680 22.54163 22.55186 22.57874 22.60313 22.61770 22.62251 22.65382 22.67431 22.68342 22.68371 22.69759 41.51168 41.54279 41.55352</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.283709 -0.275025 -0.246581 -0.020457 -0.425582 -0.406238 -0.362949 -0.320760 -0.355203 -0.722965 -0.697474 -0.229838 -0.318004 0.161414 0.343187 -0.753623 -0.630650 0.208047 0.182528 0.197820 0.230207 0.202761 0.189204 0.202985 0.191651 0.188325 0.194932 0.193145 0.216697 0.216380 0.219452 0.210366 0.210276 0.215636 0.220678 0.191907 0.237328 0.243247 0.238714 0.242810 0.214544 0.229369 0.255451</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.283709 -0.275025 -0.246581 0.187589 -0.045233 0.026730 0.029239 0.059216 0.032874 -0.070437 -0.061196 0.182746 0.162571 0.161414 0.343187 -0.057555 -0.145831</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">-4.38739154e-02 -8.40484348e-01 -3.34010220e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.19466146e+02 -6.78138501e+00 1.48929471e+02 1.41988301e+01 -7.71857545e+00 1.29494240e+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">-13.0719 -3.5177 -0.0008 -0.0003 0.0003 2.5391 8.9697 20.7320 30.4495</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">-5.9058 17.2518 28.4712 34.8609 41.3292 61.5049 63.4088 74.8217 91.4519 108.8838 122.8726 136.1509 154.5579 168.1331 174.9401 219.2799 227.6596 234.5594 245.5614 269.6218 302.5469 317.6954 357.5967 365.3676 389.2191 418.4914 454.2217 503.4236 531.6652 546.2803 591.5597 633.6907 729.7485 755.4760 760.2855 772.9240 784.2321 806.1747 829.5330 888.3565 910.1566 916.2898 932.2708 966.6701 971.9499 980.8793 989.3470 989.4138 1007.6873 1023.4997 1037.3626 1052.9603 1055.7866 1077.6307 1084.2230 1093.1588 1112.9609 1120.2183 1136.1625 1154.2734 1164.1805 1197.2616 1204.2855 1212.0965 1248.7165 1266.9473 1274.0682 1278.8636 1288.9583 1290.3202 1294.8739 1320.1643 1329.7651 1343.9439 1357.4780 1358.4112 1366.1671 1388.5069 1388.9348 1394.9637 1405.3910 1414.7548 1455.0664 1456.9085 1462.2964 1466.5890 1471.1346 1471.6892 1475.7326 1477.1911 1478.7837 1484.9188 1487.4449 1491.9982 1495.1402 1612.5741 1653.7529 2914.3453 2937.6064 2952.6864 2954.9911 2958.0715 2967.3572 2972.1615 2972.6909 2977.2058 2990.2930 2990.6072 2994.0142 2997.4724 3008.4612 3035.0416 3040.3066 3046.5226 3068.6998 3070.6468 3070.9524 3073.1509 3074.6095 3097.6803 3104.2445 3129.1198 3216.6756</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">3.5053 3.7942 3.3622 3.4381 3.4379 2.1133 3.2325 3.1720 3.1674 2.6891 2.9145 2.5288 1.7021 1.2159 2.6602 3.1777 1.1845 1.6744 2.1701 2.4312 2.5747 3.1919 3.5521 3.4021 3.1020 3.6709 3.1925 3.5323 2.3204 3.2413 3.7923 1.5542 1.0898 3.4520 1.3114 1.6865 2.0762 1.3952 1.2953 1.8822 3.7494 1.3671 2.8131 3.0721 1.6424 2.2755 1.8748 1.3494 1.3940 1.4103 2.6090 1.5152 5.9788 2.6148 3.2477 2.1050 2.7935 2.0608 1.7907 2.0982 2.4261 1.1909 1.2418 1.3764 1.2513 1.2081 1.1213 1.1444 1.0949 2.5838 1.3388 1.3035 1.4885 1.4951 1.3813 1.4933 1.4004 1.2321 1.2179 1.1688 1.4553 1.2495 1.0454 1.0971 1.0690 1.0732 1.0596 1.0639 1.0639 1.0442 1.0747 1.0676 1.0566 1.0820 1.0747 9.9828 5.1971 1.0546 1.0558 1.0645 1.0857 1.0615 1.0604 1.0363 1.0922 1.0365 1.0361 1.0764 1.1060 1.0853 1.1000 1.1035 1.0985 1.0578 1.1006 1.0984 1.0993 1.1005 1.0970 1.1009 1.0618 1.1087 1.1157</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0001 0.0007 0.0016 0.0025 0.0035 0.0047 0.0077 0.0105 0.0156 0.0188 0.0259 0.0276 0.0240 0.0203 0.0480 0.0900 0.0362 0.0543 0.0771 0.1041 0.1389 0.1898 0.2676 0.2676 0.2769 0.3788 0.3881 0.5274 0.3865 0.5699 0.7819 0.3677 0.3419 1.1608 0.4466 0.5936 0.7523 0.5342 0.5252 0.8752 1.8300 0.6763 1.4405 1.6914 0.9142 1.2899 1.0812 0.7783 0.8340 0.8704 1.6542 0.9898 3.9266 1.7891 2.2494 1.4821 2.0388 1.5237 1.3619 1.6470 1.9373 1.0058 1.0611 1.1914 1.1495 1.1425 1.0724 1.1028 1.0718 2.5346 1.3226 1.3384 1.5508 1.5911 1.4997 1.6236 1.5400 1.3996 1.3843 1.3401 1.6935 1.4735 1.3040 1.3720 1.3468 1.3600 1.3511 1.3576 1.3651 1.3425 1.3847 1.3870 1.3773 1.4191 1.4154 15.2947 8.3743 5.2776 5.3679 5.4680 5.5856 5.4727 5.5015 5.3938 5.6865 5.4131 5.4587 5.6719 5.8412 5.7455 5.8661 5.9891 5.9823 5.7847 6.1063 6.1022 6.1083 6.1235 6.1102 6.2242 6.0285 6.3960 6.8014</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.3222 0.1896 1.2937 0.4057 0.2448 0.4564 1.1368 0.3346 0.6751 5.4131 0.1356 1.8987 0.7096 0.4004 1.4377 2.5318 0.4011 2.0597 3.0539 2.5441 0.7235 5.0453 12.0099 4.8936 1.0290 2.3824 1.9200 3.9581 5.6142 5.0984 2.0810 11.8019 9.1947 8.7753 10.8380 8.4859 9.5593 2.9041 0.1106 7.8419 8.4654 4.1503 6.7691 19.9506 0.2649 4.2277 12.0313 51.4078 16.7866 4.2779 20.8917 5.1443 184.7303 4.1246 140.3230 21.4345 188.5984 107.5906 5.2089 2.8749 0.9850 6.8951 11.2134 2.4407 3.2754 1.4403 5.2144 3.3919 4.7791 71.3904 4.1691 4.1911 1.1731 5.8572 0.5103 2.3330 12.0184 19.1358 12.4286 23.3864 0.5317 13.3501 15.9044 14.7584 0.9495 2.2162 40.1270 7.5358 1.0761 12.6388 17.7736 16.1579 10.0403 5.0462 7.3621 126.1125 3.4955 39.2370 63.6170 9.4518 13.5519 5.6489 91.7281 38.2038 45.9031 31.7240 16.9741 12.9469 33.3714 42.6973 17.3440 85.0788 4.9596 26.0559 87.7140 48.2617 57.5523 72.2997 16.6968 27.2367 5.3792 11.0557 5.8543</array>
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