<?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-KIMIK2158</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000162384</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.4262"
                        y3="-2.3643"
                        z3="0.8468"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.4413"
                        y3="-3.1355"
                        z3="-1.0615"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.3899"
                        y3="2.8012"
                        z3="-0.3641"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7170"
                        y3="2.9936"
                        z3="0.3771"/>
                  <atom elementType="C" id="a5" x3="0.6412" y3="1.9048" z3="0.3288"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.5546"
                        y3="1.7287"
                        z3="0.5914"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.9726"
                        y3="1.8117"
                        z3="-0.4190"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8966"
                        y3="0.9942"
                        z3="-0.7066"/>
                  <atom elementType="C" id="a9" x3="2.9688" y3="0.8517" z3="0.2414"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.7956"
                        y3="-0.2312"
                        z3="-0.4948"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.2894"
                        y3="0.6463"
                        z3="-0.5059"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2420"
                        y3="-1.3216"
                        z3="0.4302"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.2632"
                        y3="-0.2698"
                        z3="0.2182"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.9771"
                        y3="-1.9564"
                        z3="-0.0728"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.8130"
                        y3="-1.9092"
                        z3="0.5876"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.3833"
                        y3="-2.5440"
                        z3="0.0032"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.5780"
                        y3="2.4269"
                        z3="-1.3769"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.0588"
                        y3="3.7946"
                        z3="-0.4962"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.5159"
                        y3="3.4484"
                        z3="1.3549"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.3197"
                        y3="3.7203"
                        z3="-0.1821"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2260"
                        y3="0.8976"
                        z3="0.4362"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.8235"
                        y3="2.2819"
                        z3="1.3424"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.0127"
                        y3="1.0640"
                        z3="1.2720"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.4831"
                        y3="2.0093"
                        z3="1.1034"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.4237"
                        y3="2.8087"
                        z3="-0.4893"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.7843"
                        y3="1.4750"
                        z3="-1.4459"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.4069"
                        y3="1.6855"
                        z3="-1.3884"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.9805"
                        y3="0.6727"
                        z3="-1.2135"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.4880"
                        y3="-0.1229"
                        z3="0.3635"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.1872"
                        y3="1.2177"
                        z3="1.2526"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.7577"
                        y3="0.1068"
                        z3="-0.0892"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.0156"
                        y3="-0.6707"
                        z3="-1.4763"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.0807"
                        y3="0.2320"
                        z3="-1.4993"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.7693"
                        y3="1.6196"
                        z3="-0.6621"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.9973"
                        y3="-2.1129"
                        z3="0.5185"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.1083"
                        y3="-0.9243"
                        z3="1.4428"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.5245"
                        y3="0.1365"
                        z3="1.2004"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.1846"
                        y3="-0.3805"
                        z3="-0.3616"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.8286"
                        y3="-1.2641"
                        z3="0.3624"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.0472"
                        y3="-2.4691"
                        z3="-1.0291"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.7217"
                        y3="-1.4028"
                        z3="1.5422"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.2517"
                        y3="-2.7671"
                        z3="0.5021"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
               </bondArray>
               <formula concise="C 14 H 26 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13,15H,2-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,15,16,1,2/CRV:12.3,13.3,14.3,16.1/rA:42OO1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s1;/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-2860.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=000162384.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000162384</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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="42">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="42">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="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">16 42 16 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 37 38 39 15 40 16 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.3534 0.9811 1.2194 1.5322 1.5319 1.096 1.098 1.5321 1.097 1.0973 1.5299 1.0947 1.0967 1.5301 1.0949 1.0968 1.533 1.0966 1.097 1.5345 1.0969 1.0952 1.5312 1.0936 1.0974 1.5333 1.0974 1.0977 1.5205 1.0964 1.0964 1.502 1.0975 1.0959 1.0946 1.0943 1.0947 1.3392 1.0873 1.475 1.0845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">16 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 37 37 38 12 12 15 14 14 16 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">42 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 15 40 40 16 41 41 2 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">112.0165 115.9543 109.9536 107.37 109.4902 107.9847 105.5413 115.9447 108.9336 108.2024 108.5312 108.5274 106.2823 113.5955 109.1149 109.1901 108.7864 109.1484 106.7818 113.5681 108.5168 108.4741 110.2753 109.2437 106.5072 113.1456 109.5128 109.0789 109.2477 108.8205 106.8381 113.403 109.1921 110.2775 108.453 108.6329 106.6459 115.7348 108.6919 108.5078 108.308 108.8335 106.3712 116.0807 108.5825 108.2849 108.2149 109.0895 106.1455 113.6258 109.1912 109.1449 109.0104 108.8073 106.8398 113.7398 108.2283 110.0986 107.5656 111.0941 105.7242 110.8907 110.3591 110.838 108.1799 108.2844 108.1923 123.5041 116.0736 120.4217 119.6337 121.582 118.78 124.8921 108.7162 126.3916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">42 42 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 35 35 36 36 12 12 40 40 14 14 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">16 16 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">2 15 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 37 38 39 37 38 39 37 38 39 15 40 15 40 15 40 16 41 16 41 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">0.1507 -179.8107 -62.7773 59.9443 175.0837 62.0765 -175.2019 -60.0625 176.4215 -60.8569 54.2825 -176.8209 61.6246 -54.7461 58.0879 -63.4667 -179.8373 -56.3504 -177.9049 65.7244 -56.7438 66.2679 -178.4026 -179.6769 -56.6652 58.6643 65.2229 -171.7654 -56.4359 -176.7995 61.0708 -55.5284 -55.0619 -177.1917 66.2091 61.1026 -61.0271 -177.6263 -177.0304 -55.9762 60.8932 60.9288 -178.017 -61.1476 -55.8015 65.2526 -177.878 176.3335 54.2464 -61.0331 -61.3887 176.5242 61.2447 54.9168 -67.1703 177.5502 -58.9054 63.2165 178.0549 179.6255 -58.2527 56.5858 64.0819 -173.7963 -58.9578 177.6734 -60.408 56.0496 -60.0355 61.8831 178.3407 55.2124 177.131 -66.4114 -62.543 177.9878 62.8792 175.1411 55.672 -59.4367 60.0749 -59.3943 -174.5029 -60.2489 179.8938 60.055 177.7321 57.8749 -61.9639 61.5626 -58.2946 -178.1334 118.4851 -61.2504 -121.67 58.5946 -6.4059 173.8586 -178.9906 0.2504 0.7339 179.9749 179.9576 -0.003 0.6953 -179.2653</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">233</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 11026 NPrTT= 54370 LenC2= 10003 LenP2D= 31714.</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= 212 RedAO= T EigKep= 1.37D-03 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 11 out of a maximum of 233</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="120">0.00258 0.00317 0.00332 0.00344 0.00351 0.00353 0.00426 0.00479 0.00495 0.00723 0.00965 0.01119 0.01748 0.02110 0.02310 0.02892 0.03339 0.03387 0.03419 0.03455 0.03486 0.03539 0.03577 0.03750 0.03942 0.04713 0.04737 0.04770 0.04779 0.04806 0.04809 0.04839 0.04867 0.04936 0.05482 0.05523 0.05617 0.05790 0.06964 0.08363 0.08420 0.08434 0.08449 0.08505 0.08522 0.08588 0.08639 0.08761 0.09295 0.12201 0.12260 0.12287 0.12299 0.12354 0.12399 0.12416 0.12546 0.12860 0.13352 0.15205 0.15960 0.16001 0.16004 0.16036 0.16188 0.21173 0.21707 0.21786 0.21906 0.21930 0.21951 0.22094 0.22113 0.22344 0.23212 0.24172 0.24435 0.25527 0.28159 0.29047 0.29171 0.29223 0.29329 0.29365 0.29439 0.29503 0.29650 0.30535 0.32535 0.33519 0.33916 0.33920 0.33946 0.33971 0.33989 0.34003 0.34027 0.34033 0.34041 0.34050 0.34076 0.34087 0.34095 0.34140 0.34153 0.34245 0.34271 0.34284 0.34317 0.34324 0.34412 0.35059 0.35226 0.35486 0.36145 0.47235 0.51278 0.52631 0.58674 0.87445</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.07544609D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00129820 0.00000128 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000071 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="223">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="223">2.66624 1.88106 2.37416 2.93024 2.92184 2.09543 2.09714 2.93025 2.09714 2.09755 2.92075 2.09536 2.09885 2.92300 2.09307 2.09791 2.92105 2.09871 2.09851 2.92605 2.09656 2.09343 2.92154 2.09734 2.09855 2.94750 2.09464 2.09569 2.91827 2.09668 2.09653 2.84613 2.09852 2.08831 2.09098 2.08967 2.09163 2.57621 2.08237 2.79059 2.06934 1.89628 1.99387 1.91983 1.89174 1.90595 1.89799 1.84870 2.01177 1.89554 1.90047 1.89708 1.89641 1.85645 1.97665 1.91664 1.90596 1.89517 1.90878 1.85679 1.98518 1.90693 1.89789 1.91981 1.89630 1.85292 1.97514 1.90792 1.90566 1.91026 1.90672 1.85422 1.99171 1.89560 1.91795 1.89575 1.90236 1.85547 1.97850 1.90774 1.90703 1.90507 1.90478 1.85677 1.99565 1.91231 1.90659 1.88951 1.89405 1.86093 1.97025 1.90471 1.90781 1.91297 1.91110 1.85333 1.96163 1.88044 1.92937 1.89453 1.92855 1.86579 1.93578 1.94898 1.93639 1.88160 1.87473 1.88349 2.19062 2.04197 2.05053 2.11433 2.13245 2.03640 2.12011 1.93307 2.22998 -0.00233 -3.13869 -1.05821 1.07457 3.08925 1.09223 -3.05817 -1.04349 3.10601 -1.04439 0.97029 -3.05687 1.10450 -0.92529 1.06839 -1.05343 -3.08322 -0.94136 -3.06318 1.19022 -1.09495 1.05752 3.07276 3.05628 -1.07444 0.94080 1.04295 -3.08777 -1.07253 -3.12485 1.02447 -0.99716 -0.99102 -3.12489 1.13667 1.02833 -1.10553 -3.12716 -3.05740 -0.93995 1.08307 1.08035 -3.08538 -1.06236 -0.94103 1.17642 -3.08374 3.13785 1.00848 -1.01687 -1.01278 3.14104 1.11569 1.01075 -1.11861 3.13923 -1.14419 0.98027 3.01294 3.02163 -1.13710 0.89557 1.00700 3.13146 -1.11906 3.13833 -1.01316 1.00681 -1.01400 1.11769 3.13766 1.00861 3.14030 -1.12292 -1.08588 3.11090 1.07794 3.06038 0.97398 -1.05899 1.04703 -1.03937 -3.07233 -1.05147 3.13259 1.03063 3.10467 1.00555 -1.09641 1.07820 -1.02092 -3.12288 2.16885 -0.96052 -2.03615 1.11766 0.00458 -3.12479 -3.13133 0.00899 -0.00201 3.13831 3.11955 -0.01639 -0.02084 3.12641</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000048 0.000009 0.004862 0.001298</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.280670e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">16 42 16 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 37 38 39 15 40 16 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4109 0.9954 1.2564 1.5506 1.5462 1.1089 1.1098 1.5506 1.1098 1.11 1.5456 1.1088 1.1107 1.5468 1.1076 1.1102 1.5458 1.1106 1.1105 1.5484 1.1095 1.1078 1.546 1.1099 1.1105 1.5598 1.1084 1.109 1.5443 1.1095 1.1094 1.5061 1.1105 1.1051 1.1065 1.1058 1.1068 1.3633 1.1019 1.4767 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">16 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 37 37 38 12 12 15 14 14 16 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">42 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 15 40 40 16 41 41 2 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">108.6491 114.2406 109.9979 108.389 109.2028 108.747 105.9227 115.2658 108.6065 108.8892 108.6947 108.6562 106.367 113.2539 109.8153 109.2037 108.5851 109.3653 106.3865 113.7427 109.2593 108.7412 109.9969 108.6497 106.1645 113.1673 109.3156 109.1863 109.4501 109.2472 106.2391 114.1164 108.6097 109.8905 108.6184 108.9971 106.3106 113.3598 109.3056 109.2647 109.1527 109.1361 106.385 114.3422 109.5676 109.2393 108.261 108.521 106.6235 112.887 109.1317 109.3092 109.605 109.4982 106.1879 112.3932 107.7415 110.5447 108.5488 110.4978 106.9017 110.9118 111.6683 110.947 107.8075 107.4142 107.9163 125.5133 116.9963 117.4869 121.1422 122.1805 116.6773 121.4736 110.757 127.7686</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">42 42 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 35 35 36 36 12 12 40 40 14 14 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">16 16 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">2 15 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 37 38 39 37 38 39 37 38 39 15 40 15 40 15 40 16 41 16 41 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-0.1335 -179.8335 -60.6313 61.5685 177.0009 62.58 -175.2202 -59.7878 177.9612 -59.839 55.5934 -175.1455 63.2831 -53.0151 61.2142 -60.3572 -176.6554 -53.9357 -175.5071 68.1947 -62.7359 60.5914 176.0562 175.1117 -61.5609 53.9038 59.7565 -176.9161 -61.4514 -179.0407 58.6977 -57.1332 -56.7814 -179.0429 65.1261 58.9191 -63.3424 -179.1733 -175.176 -53.8549 62.0556 61.8998 -176.7792 -60.8686 -53.9171 67.404 -176.6855 179.7853 57.7818 -58.2622 -58.0282 179.9683 63.9243 57.9119 -64.0916 179.8644 -65.5572 56.1654 172.6289 173.1266 -65.1509 51.3127 57.6966 179.4192 -64.1173 179.8133 -58.0499 57.6858 -58.0979 64.0389 179.7746 57.7891 179.9258 -64.3385 -62.2165 178.2415 61.7614 175.3467 55.8047 -60.6754 59.9904 -59.5517 -176.0317 -60.245 179.4841 59.051 177.8845 57.6136 -62.8195 61.7763 -58.4946 -178.9277 124.2662 -55.0336 -116.6631 64.0371 0.2623 -179.0375 -179.4121 0.5152 -0.1154 179.8119 178.7373 -0.939 -1.1939</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.4262"
                                 y3="-2.3643"
                                 z3="0.8468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.4413"
                                 y3="-3.1355"
                                 z3="-1.0615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.3899"
                                 y3="2.8012"
                                 z3="-0.3641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.7170"
                                 y3="2.9936"
                                 z3="0.3771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.6412" y3="1.9048" z3="0.3288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.5546"
                                 y3="1.7287"
                                 z3="0.5914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.9726"
                                 y3="1.8117"
                                 z3="-0.4190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8966"
                                 y3="0.9942"
                                 z3="-0.7066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.9688" y3="0.8517" z3="0.2414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.7956"
                                 y3="-0.2312"
                                 z3="-0.4948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.2894"
                                 y3="0.6463"
                                 z3="-0.5059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2420"
                                 y3="-1.3216"
                                 z3="0.4302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.2632"
                                 y3="-0.2698"
                                 z3="0.2182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.9771"
                                 y3="-1.9564"
                                 z3="-0.0728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.8130"
                                 y3="-1.9092"
                                 z3="0.5876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.3833"
                                 y3="-2.5440"
                                 z3="0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.5780"
                                 y3="2.4269"
                                 z3="-1.3769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.0588"
                                 y3="3.7946"
                                 z3="-0.4962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.5159"
                                 y3="3.4484"
                                 z3="1.3549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.3197"
                                 y3="3.7203"
                                 z3="-0.1821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.2260"
                                 y3="0.8976"
                                 z3="0.4362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.8235"
                                 y3="2.2819"
                                 z3="1.3424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.0127"
                                 y3="1.0640"
                                 z3="1.2720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.4831"
                                 y3="2.0093"
                                 z3="1.1034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.4237"
                                 y3="2.8087"
                                 z3="-0.4893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.7843"
                                 y3="1.4750"
                                 z3="-1.4459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.4069"
                                 y3="1.6855"
                                 z3="-1.3884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.9805"
                                 y3="0.6727"
                                 z3="-1.2135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.4880"
                                 y3="-0.1229"
                                 z3="0.3635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.1872"
                                 y3="1.2177"
                                 z3="1.2526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.7577"
                                 y3="0.1068"
                                 z3="-0.0892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.0156"
                                 y3="-0.6707"
                                 z3="-1.4763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.0807"
                                 y3="0.2320"
                                 z3="-1.4993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.7693"
                                 y3="1.6196"
                                 z3="-0.6621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.9973"
                                 y3="-2.1129"
                                 z3="0.5185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.1083"
                                 y3="-0.9243"
                                 z3="1.4428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.5245"
                                 y3="0.1365"
                                 z3="1.2004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.1846"
                                 y3="-0.3805"
                                 z3="-0.3616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.8286"
                                 y3="-1.2641"
                                 z3="0.3624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.0472"
                                 y3="-2.4691"
                                 z3="-1.0291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.7217"
                                 y3="-1.4028"
                                 z3="1.5422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.2517"
                                 y3="-2.7671"
                                 z3="0.5021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13,15H,2-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,15,16,1,2/CRV:12.3,13.3,14.3,16.1/rA:42OO1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.281751 0.000000 5.607753 6.035037 0.000000 6.229560 6.655351 1.532185 0.000000 4.371472 5.232353 1.531930 2.597869 0.000000 5.715299 5.947095 2.597915 1.532146 3.211403 0.000000 4.397702 5.218474 2.561939 3.955226 1.529869 4.639325 0.000000 5.690270 5.321837 3.109035 2.561925 3.797009 1.530117 4.945718 0.000000 3.617842 4.897302 3.930400 5.153918 2.556243 5.603533 1.533017 5.943225 0.000000 5.798034 5.167923 4.561943 3.934479 4.992595 2.561468 6.119748 1.534492 6.889976 0.000000 4.369373 5.423889 5.153596 6.508944 3.948406 7.015411 2.594855 7.197215 1.531219 8.132488 0.000000 4.801340 4.368306 5.075713 4.577051 5.049671 3.130948 6.142537 2.602796 6.582774 1.533320 7.840338 0.000000 4.416405 5.753311 6.459695 7.707024 5.109208 8.077826 3.945468 8.308748 2.553933 9.086898 1.520476 8.572611 0.000000 3.548873 2.866437 5.023825 4.977204 4.682483 3.788750 5.469786 3.154873 5.696146 2.541917 6.799312 1.501983 7.439842 0.000000 2.299634 2.407615 4.824170 4.989887 4.090021 4.033299 4.755829 3.800799 4.695150 3.589314 5.810405 2.504015 6.304308 1.339211 0.000000 1.353364 1.219353 5.413309 5.934313 4.468148 5.218544 4.655776 4.876517 4.274614 4.802109 5.069005 3.849596 5.388101 2.433626 1.475001 0.000000 5.649536 5.663810 1.096014 2.166792 2.160660 2.875524 2.793135 2.806749 4.204752 4.265741 5.255546 4.941028 6.628435 4.782413 4.766157 5.247725 0.000000 6.450231 6.963631 1.098010 2.134882 2.142699 3.504380 2.756897 4.076873 4.203905 5.573461 5.273506 6.158652 6.641950 6.115403 5.870945 6.366518 1.746926 0.000000 6.534646 7.281302 2.154462 1.096985 2.844057 2.149232 4.242068 3.489873 5.300497 4.707216 6.709385 5.156296 7.814940 5.609180 5.457719 6.429845 3.063633 2.454813 0.000000 7.218917 7.443014 2.145227 1.097290 3.510554 2.149407 4.703479 2.835407 6.031289 4.229706 7.296199 5.162006 8.577967 5.688079 5.878253 6.825101 2.476681 2.400300 1.755675 0.000000 3.499866 4.307593 2.154880 2.858664 1.094704 2.906295 2.148850 3.326553 2.750092 4.279511 4.178747 4.117270 5.175300 3.641160 2.996760 3.472296 2.504497 3.047939 3.222546 3.851041 0.000000 4.711267 5.939111 2.157349 2.809352 1.096733 3.504510 2.155006 4.437986 2.803567 5.570194 4.254863 5.508685 5.242703 5.273456 4.562146 5.027578 3.062649 2.500695 2.614129 3.777936 1.759117 0.000000 4.874430 5.394732 2.885856 2.147473 2.939346 1.094851 4.393308 2.168181 5.091419 2.824510 6.561392 2.812631 7.471830 3.306444 3.278354 4.513129 3.306438 3.856659 2.437016 3.043778 2.395418 3.087437 0.000000 6.579928 6.823245 3.514050 2.148364 4.197711 1.096810 5.667575 2.156504 6.611361 2.769791 8.053532 3.406791 9.081610 4.402074 4.769709 6.073881 3.842640 4.276806 2.450334 2.435884 3.929180 4.321832 1.756159 0.000000 5.435080 6.292125 2.816394 4.234411 2.159544 5.207474 1.096559 5.625409 2.158913 6.922479 2.856061 7.071422 4.247408 6.499745 5.821900 5.749538 3.153380 2.562186 4.396674 4.839962 3.055935 2.488631 5.082106 6.169767 0.000000 4.486082 4.817481 2.766992 4.229489 2.154290 4.800105 1.096972 4.763251 2.153723 5.911937 2.801048 6.050158 4.232765 5.273333 4.725875 4.496115 2.547810 3.042996 4.757111 4.845759 2.510775 3.057587 4.687548 5.876216 1.761440 0.000000 6.689982 6.177180 3.375836 2.771981 4.402724 2.155896 5.467603 1.096883 6.633327 2.150197 7.816123 3.518117 9.031888 4.127780 4.853325 5.847293 2.924463 4.153962 3.769535 2.603378 4.141004 5.070429 3.067211 2.513905 6.005485 5.195784 0.000000 5.007376 4.515596 2.789624 2.825954 3.281779 2.168500 4.189934 1.095239 5.161816 2.151314 6.309758 2.875824 7.443740 2.865899 3.357562 4.173136 2.251871 3.797305 3.810124 3.235229 2.764187 4.121233 2.516319 3.067952 4.948125 3.856347 1.758116 0.000000 2.526830 3.910929 4.166782 5.234003 2.742889 5.376632 2.149563 5.602405 1.093582 6.342873 2.143028 5.854420 2.782881 4.846566 3.760012 3.228204 4.350957 4.689019 5.456031 6.179146 2.482609 3.084132 4.742405 6.383398 3.053798 2.514440 6.410094 4.804935 0.000000 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8.921261 7.252482 2.603987 3.105798 9.694352 9.052779 2.502718 3.060856 8.867995 8.017301 1.774317 1.773037 0.000000 3.948986 2.576387 5.564614 5.650444 5.310592 4.528245 5.903919 3.580493 6.148344 2.889736 7.080392 2.207682 7.735284 1.087329 2.109611 2.641701 5.123508 6.629718 6.401761 6.253026 4.318473 6.036301 4.216521 5.163858 6.937975 5.514530 4.386181 3.147914 5.292639 6.796881 3.855578 2.703485 6.713284 7.957187 2.514922 3.102036 8.312067 8.518823 7.117930 0.000000 2.453882 3.336776 4.627925 4.655793 3.777572 3.750978 4.630180 3.941180 4.516043 3.869222 5.788320 2.755912 6.233433 2.119134 1.084453 2.211760 4.817509 5.637129 4.919347 5.636752 2.722721 4.000572 2.797283 4.411383 5.635359 4.846701 5.033519 3.672351 3.650980 4.714911 4.607565 4.527371 5.914925 6.644164 3.504534 2.436124 6.442149 7.236472 5.676002 3.083104 0.000000 0.981079 2.420354 6.223690 6.996561 4.944734 6.581847 4.678860 6.489478 3.698366 6.632830 4.101169 5.681142 3.922530 4.344018 3.183660 1.946688 6.206084 6.990087 7.318095 7.965688 4.187819 5.313968 5.784045 7.487556 5.665863 4.691330 7.444420 5.717257 2.658353 4.161375 7.598725 6.898406 4.042950 5.190068 6.283172 5.745470 4.430546 4.680763 2.986459 4.573174 3.432817 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5211110 0.3006697 0.2044182</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.90129 -9.89410 -9.88298 -9.88054 -9.87981 -9.87812 -9.87617 -9.87488 -9.87445 -9.87399 -9.87201 -1.03411 -0.94875 -0.75450 -0.73267 -0.71911 -0.70104 -0.67647 -0.64754 -0.62007 -0.59544 -0.57134 -0.53720 -0.52263 -0.50693 -0.50251 -0.48441 -0.46049 -0.42802 -0.42150 -0.41871 -0.40834 -0.40435 -0.39744 -0.38679 -0.37903 -0.37253 -0.36434 -0.35506 -0.34456 -0.34064 -0.33699 -0.32525 -0.32074 -0.30872 -0.30713 -0.29966 -0.29239 -0.28369 -0.28234 -0.27563 -0.27174 -0.26509 -0.26175 -0.26118 -0.25436 -0.24088 -0.23168</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.07703 0.03202 0.03434 0.07985 0.08289 0.09245 0.09606 0.10398 0.11321 0.11629 0.12496 0.12670 0.13853 0.15101 0.15310 0.15476 0.15606 0.16107 0.16201 0.16454 0.17229 0.17489 0.17859 0.18306 0.18771 0.18903 0.19592 0.19904 0.20643 0.20755 0.20909 0.21806 0.22234 0.22708 0.23399 0.23530 0.24508 0.25012 0.25240 0.26009 0.26402 0.26774 0.27863 0.28295 0.28743 0.29348 0.30123 0.31384 0.32332 0.32435 0.32685 0.33451 0.33750 0.34321 0.35298 0.35962 0.37169 0.37789 0.38275 0.39063 0.40149 0.41599 0.42299 0.43917 0.44668 0.44946 0.46038 0.46559 0.47528 0.48674 0.49786 0.50671 0.51127 0.51838 0.53634 0.53756 0.54610 0.55844 0.56912 0.59079 0.60536 0.61004 0.63533 0.66675 0.68156 0.70739 0.72822 0.76511 0.76656 0.78499 0.79138 0.81525 0.83932 0.86861 0.88399 0.90003 0.92520 0.93538 0.95494 0.97687 0.98379 1.00737 1.01791 1.02434 1.03879 1.04579 1.07525 1.09251 1.09698 1.10790 1.12911 1.13564 1.14041 1.14221 1.15250 1.16734 1.18126 1.20322 1.21318 1.23053 1.26090 1.28859 1.30433 1.30847 1.32212 1.36184 1.37262 1.37552 1.42304 1.49485 1.53030 1.57488 1.73413 22.33874 22.48016 22.50452 22.53671 22.57853 22.60588 22.64026 22.66011 22.67730 22.68467 22.69812 22.70732 22.71789 22.72745 41.46495 41.54858</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="212">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="212">-18.80974 -18.75608 -10.02963 -9.92010 -9.90889 -9.90129 -9.89410 -9.88298 -9.88054 -9.87981 -9.87812 -9.87617 -9.87488 -9.87445 -9.87399 -9.87201 -1.03411 -0.94875 -0.75450 -0.73267 -0.71911 -0.70104 -0.67647 -0.64754 -0.62007 -0.59544 -0.57134 -0.53720 -0.52263 -0.50693 -0.50251 -0.48441 -0.46049 -0.42802 -0.42150 -0.41871 -0.40834 -0.40435 -0.39744 -0.38679 -0.37903 -0.37253 -0.36434 -0.35506 -0.34456 -0.34064 -0.33699 -0.32525 -0.32074 -0.30872 -0.30713 -0.29966 -0.29239 -0.28369 -0.28234 -0.27563 -0.27174 -0.26509 -0.26175 -0.26118 -0.25436 -0.24088 -0.23168 -0.07703 0.03202 0.03434 0.07985 0.08289 0.09245 0.09606 0.10398 0.11321 0.11629 0.12496 0.12670 0.13853 0.15101 0.15310 0.15476 0.15606 0.16107 0.16201 0.16454 0.17229 0.17489 0.17859 0.18306 0.18771 0.18903 0.19592 0.19904 0.20643 0.20755 0.20909 0.21806 0.22234 0.22708 0.23399 0.23530 0.24508 0.25012 0.25240 0.26009 0.26402 0.26774 0.27863 0.28295 0.28743 0.29348 0.30123 0.31384 0.32332 0.32435 0.32685 0.33451 0.33750 0.34321 0.35298 0.35962 0.37169 0.37789 0.38275 0.39063 0.40149 0.41599 0.42299 0.43917 0.44668 0.44946 0.46038 0.46559 0.47528 0.48674 0.49786 0.50671 0.51127 0.51838 0.53634 0.53756 0.54610 0.55844 0.56912 0.59079 0.60536 0.61004 0.63533 0.66675 0.68156 0.70739 0.72822 0.76511 0.76656 0.78499 0.79138 0.81525 0.83932 0.86861 0.88399 0.90003 0.92520 0.93538 0.95494 0.97687 0.98379 1.00737 1.01791 1.02434 1.03879 1.04579 1.07525 1.09251 1.09698 1.10790 1.12911 1.13564 1.14041 1.14221 1.15250 1.16734 1.18126 1.20322 1.21318 1.23053 1.26090 1.28859 1.30433 1.30847 1.32212 1.36184 1.37262 1.37552 1.42304 1.49485 1.53030 1.57488 1.73413 22.33874 22.48016 22.50452 22.53671 22.57853 22.60588 22.64026 22.66011 22.67730 22.68467 22.69812 22.70732 22.71789 22.72745 41.46495 41.54858</array>
                     <matrix cols="212"
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                        <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>
                     </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="212">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="212">1.13230 0.85940 0.95159 0.87725 1.01906 1.24411 1.21392 0.20503 0.48086 0.42747 1.13246 0.85923 0.97388 0.83121 1.28956 1.05178 1.06532 0.44728 0.33152 0.24538 1.17426 0.81421 0.72373 0.61269 0.87241 0.90562 0.89728 0.06712 0.15345 0.17560 1.17427 0.81419 0.72345 0.62753 0.87780 0.88329 0.90951 0.10312 0.14226 0.17062 1.17425 0.81416 0.72431 0.61206 0.87228 0.91269 0.89364 0.06745 0.16823 0.15817 1.17425 0.81424 0.72470 0.60800 0.90763 0.88688 0.88364 0.15167 0.09690 0.14013 1.17426 0.81419 0.72507 0.60459 0.87410 0.90307 0.89689 0.06928 0.15693 0.16007 1.17425 0.81423 0.72436 0.61039 0.90864 0.88207 0.88745 0.15943 0.09107 0.12939 1.17426 0.81416 0.72448 0.60988 0.87608 0.90830 0.89220 0.05703 0.14901 0.15393 1.17428 0.81421 0.72504 0.62350 0.89723 0.86863 0.90145 0.16972 0.09172 0.15236 1.17426 0.81426 0.72592 0.58752 0.87418 0.90450 0.89650 0.08428 0.15831 0.15688 1.17422 0.81420 0.72614 0.64598 0.89006 0.89576 0.91077 0.11882 0.14007 0.16447 1.17422 0.81432 0.72738 0.66718 0.90545 0.90190 0.91341 0.19005 0.19014 0.20743 1.17450 0.81399 0.76766 0.48116 0.91829 0.75416 0.89638 0.00069 0.16742 0.11881 1.17436 0.81408 0.75834 0.49800 0.90017 0.82777 0.91197 0.05511 0.24083 0.16604 1.17455 0.81400 0.81009 0.17924 0.86834 0.78902 0.83156 0.13487 0.14984 0.09412 0.52072 0.27053 0.51936 0.28932 0.51957 0.27946 0.51966 0.28294 0.52250 0.25729 0.51931 0.28317 0.52253 0.26543 0.51964 0.28391 0.51923 0.29192 0.51863 0.28858 0.51914 0.27986 0.52016 0.25628 0.52046 0.27162 0.51902 0.29350 0.51844 0.27545 0.51901 0.27202 0.51941 0.27872 0.51947 0.28309 0.51412 0.27238 0.51864 0.25717 0.51536 0.26957 0.51580 0.26400 0.51676 0.29007 0.51631 0.21290 0.51483 0.21982 0.47959 0.14592</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0653 1.2096 1.0638</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9312</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.4713 -106.0498 -104.1219</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4440 0.7470 -3.6174</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.7430 -5.8355 -3.9075 -0.4440 0.7470 -3.6174</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.9391 -7.8291 0.2066 1.5702 -28.3624 -2.5786 -11.0523 1.2618 16.9124 -2.3927</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4520.9176 -2482.0068 -368.2264 6.4021 -11.6550 -10.3867 -53.3177 1.1722 7.9610 -1100.8391 -829.3560 -499.0675 8.4191 26.3443 14.7400</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="1.496637"
                                 y3="-2.659469"
                                 z3="0.22032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.127986"
                                 y3="-3.282082"
                                 z3="-1.557099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.362943"
                                 y3="2.773246"
                                 z3="-0.551981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.699076"
                                 y3="3.070951"
                                 z3="0.176392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.641474"
                                 y3="1.941771"
                                 z3="0.278945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.523069"
                                 y3="1.822284"
                                 z3="0.584175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.008013"
                                 y3="1.759553"
                                 z3="-0.419788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.995374"
                                 y3="0.968594"
                                 z3="-0.61611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.002561"
                                 y3="0.90826"
                                 z3="0.402118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.91692"
                                 y3="-0.213615"
                                 z3="-0.227951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.369324"
                                 y3="0.718742"
                                 z3="-0.295164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.223597"
                                 y3="-1.313014"
                                 z3="0.634286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.355743"
                                 y3="-0.1292"
                                 z3="0.537175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.082211"
                                 y3="-1.976035"
                                 z3="-0.090967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.798751"
                                 y3="-2.059792"
                                 z3="0.360946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.250583"
                                 y3="-2.72359"
                                 z3="-0.438405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.561514"
                                 y3="2.25321"
                                 z3="-1.510983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.111371"
                                 y3="3.739484"
                                 z3="-0.822127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.480838"
                                 y3="3.666127"
                                 z3="1.087269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.327539"
                                 y3="3.714094"
                                 z3="-0.47434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.216062"
                                 y3="0.939786"
                                 z3="0.489956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.793978"
                                 y3="2.431253"
                                 z3="1.264198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.924911"
                                 y3="1.200775"
                                 z3="1.278955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.414628"
                                 y3="2.154493"
                                 z3="1.156214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.453396"
                                 y3="2.756755"
                                 z3="-0.621369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.850647"
                                 y3="1.283672"
                                 z3="-1.410718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.540999"
                                 y3="1.625195"
                                 z3="-1.324666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.118499"
                                 y3="0.576232"
                                 z3="-1.167794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.554933"
                                 y3="-0.087337"
                                 z3="0.602659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.162036"
                                 y3="1.385211"
                                 z3="1.392223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.792911"
                                 y3="0.167566"
                                 z3="0.334162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.312701"
                                 y3="-0.686378"
                                 z3="-1.149754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.21003"
                                 y3="0.240991"
                                 z3="-1.2838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.817329"
                                 y3="1.712702"
                                 z3="-0.500558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.985101"
                                 y3="-2.084649"
                                 z3="0.874872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.878439"
                                 y3="-0.891499"
                                 z3="1.595745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.559653"
                                 y3="0.348008"
                                 z3="1.514431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.322408"
                                 y3="-0.259607"
                                 z3="0.016253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.939834"
                                 y3="-1.134698"
                                 z3="0.739894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.305115"
                                 y3="-2.420189"
                                 z3="-1.074488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.491674"
                                 y3="-1.642243"
                                 z3="1.325563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.17931"
                                 y3="-3.112256"
                                 z3="-0.345185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13,15H,2-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,15,16,1,2/CRV:12.3,13.3,14.3,16.1/rA:42OO1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.328105 0.000000 5.793865 6.157781 0.000000 6.561419 6.834045 1.550615 0.000000 4.680400 5.560878 1.546170 2.600719 0.000000 6.031297 6.137401 2.619413 1.550619 3.181474 0.000000 4.494329 5.499642 2.581953 3.977147 1.545594 4.641399 0.000000 5.834434 5.358085 3.192268 2.593907 3.869737 1.546785 5.069323 0.000000 3.876795 5.446162 3.964227 5.180113 2.580319 5.603675 1.545754 6.084049 0.000000 5.957327 5.248179 4.653718 3.983805 5.067701 2.597548 6.247802 1.548397 7.038097 0.000000 4.464343 5.965570 5.165394 6.525391 3.965131 7.035348 2.583527 7.375921 1.546014 8.338804 0.000000 4.925944 4.462343 5.127192 4.664010 5.065439 3.212997 6.158043 2.611764 6.614606 1.559752 7.914820 0.000000 4.625511 6.454153 6.504907 7.755101 5.155573 8.117030 3.961119 8.501551 2.575272 9.304560 1.544284 8.661174 0.000000 3.656793 2.956394 5.071892 5.068564 4.785864 3.882963 5.549114 3.127376 5.866617 2.547753 6.994700 1.506105 7.689507 0.000000 2.376593 2.455958 4.937775 5.212405 4.253643 4.253660 4.803630 3.866641 4.822966 3.671260 5.904213 2.551915 6.452599 1.363272 0.000000 1.410915 1.256352 5.532135 6.144579 4.736347 5.422526 4.815338 4.919354 4.633594 4.869533 5.369748 3.900041 5.809068 2.474163 1.476717 0.000000 5.600698 5.578261 1.108852 2.193167 2.178995 2.902255 2.834938 2.893910 4.262802 4.357769 5.305279 4.940326 6.699609 4.713330 4.707695 5.155431 0.000000 6.629650 7.059947 1.109761 2.172946 2.173739 3.548748 2.771147 4.167990 4.227716 5.675136 5.247165 6.226628 6.657166 6.165513 5.988288 6.475952 1.770962 0.000000 7.044865 7.606484 2.175791 1.109756 2.851491 2.176949 4.251861 3.531573 5.308119 4.766204 6.694968 5.294738 7.838746 5.795160 5.811965 6.793673 3.097160 2.487228 0.000000 7.465197 7.493226 2.179647 1.109978 3.538870 2.176609 4.756071 2.829112 6.086941 4.244260 7.338407 5.225303 8.650254 5.708303 6.030974 6.934824 2.515483 2.463713 1.777027 0.000000 3.829780 4.692799 2.186882 2.882349 1.108816 2.879326 2.170424 3.396695 2.788061 4.350549 4.232595 4.114268 5.249884 3.757865 3.169221 3.779335 2.516638 3.093676 3.266372 3.885429 0.000000 5.243936 6.406673 2.180352 2.794254 1.110664 3.440360 2.181942 4.475949 2.817895 5.604855 4.259977 5.527861 5.281494 5.434439 4.849962 5.455873 3.093654 2.555421 2.594418 3.796322 1.777051 0.000000 5.265851 5.688022 2.874845 2.182706 2.852267 1.107604 4.320399 2.188851 5.013421 2.870430 6.505967 2.901952 7.438212 3.463171 3.569632 4.804451 3.278754 3.873762 2.512350 3.090780 2.296606 2.984401 0.000000 6.940508 7.033386 3.551558 2.177858 4.155336 1.110166 5.660812 2.173307 6.580431 2.788574 8.047222 3.511767 9.083934 4.515756 5.023491 6.306526 3.906910 4.342660 2.455471 2.504561 3.886042 4.219078 1.773104 0.000000 5.564109 6.538400 2.817242 4.240066 2.181244 5.204976 1.110592 5.734688 2.183127 7.039802 2.816148 7.097038 4.253772 6.576653 5.894110 5.909319 3.183497 2.547772 4.384586 4.878058 3.089026 2.532782 5.020147 6.160862 0.000000 4.281818 4.882120 2.802899 4.279465 2.179485 4.837261 1.110481 4.920833 2.180416 6.075002 2.811999 6.055806 4.251610 5.275870 4.619183 4.423092 2.601650 3.066356 4.797377 4.923515 2.530354 3.096558 4.636384 5.922043 1.776613 0.000000 6.791399 6.131626 3.466281 2.781379 4.490531 2.172257 5.623912 1.109452 6.805436 2.173781 8.028371 3.545605 9.257234 4.076633 4.892887 5.837250 3.050647 4.250008 3.771883 2.561062 4.228256 5.113118 3.093658 2.539861 6.140670 5.403137 0.000000 5.046368 4.481611 2.878901 2.864677 3.402234 2.187628 4.357506 1.107797 5.366574 2.177495 6.547797 2.835135 7.698626 2.770368 3.320754 4.127152 2.313922 3.885610 3.878062 3.220365 2.886258 4.223531 2.532610 3.093844 5.094652 4.039010 1.774384 0.000000 2.807496 4.556426 4.246190 5.315362 2.807738 5.425228 2.180716 5.779818 1.109865 6.526158 2.178960 5.907173 2.801889 5.054839 3.898230 3.652899 4.433722 4.758736 5.532701 6.280870 2.556951 3.143548 4.710160 6.400615 3.097970 2.535620 6.618741 5.041407 0.000000 4.528393 6.299808 4.258174 5.286811 2.811117 5.758853 2.180662 6.490044 1.110506 7.435915 2.179220 6.973607 2.799446 6.403120 5.349711 5.358171 4.800714 4.444379 5.181877 6.248454 3.113077 2.591967 5.091549 6.625707 2.537294 3.096212 7.236695 5.923865 1.777747 0.000000 6.896630 6.300171 5.215308 4.245746 5.716940 2.820068 7.025342 2.185361 7.830877 1.108436 9.200348 2.178288 10.155022 3.481904 4.573309 5.864510 5.065491 6.176374 4.876160 4.394269 5.070544 6.099392 3.191486 2.554078 7.754090 6.958964 2.538440 3.094409 7.357165 8.116855 0.000000 6.286382 5.159778 5.284593 4.765210 5.787245 3.535913 6.816660 2.181527 7.646191 1.108994 8.836417 2.182113 9.830310 2.785558 4.064029 5.047754 4.779443 6.266420 5.654027 4.874547 5.083578 6.451741 3.893780 3.767568 7.610153 6.475806 2.443254 2.531608 7.112960 8.162403 1.778153 0.000000 4.247062 5.399057 5.278253 6.712553 4.250813 7.164108 2.810947 7.272762 2.178428 8.207850 1.109515 7.832803 2.183037 6.777193 5.752102 5.018032 5.183461 5.408475 7.052623 7.446977 4.425642 4.791550 6.717618 8.231073 3.139052 2.582630 7.873763 6.338463 2.530983 3.093320 9.147466 8.574085 0.000000 5.537376 6.932105 5.287969 6.690787 4.254158 7.420923 2.810867 7.848909 2.180672 8.948303 1.109437 8.665987 2.181600 7.834423 6.820135 6.367080 5.499551 5.133935 6.782622 7.419932 4.769714 4.451745 6.991890 8.408637 2.587049 3.132676 8.399313 7.059920 3.094457 2.535718 9.769387 9.462267 1.774321 0.000000 5.550523 4.926034 6.225358 5.682781 6.162174 4.181647 7.236812 3.539050 7.616326 2.172932 8.889567 1.110491 9.549303 2.136734 3.227625 4.480398 6.019159 7.319933 6.275976 6.180073 5.190871 6.586695 3.898933 4.286597 8.193423 7.115158 4.335682 3.838877 6.843639 7.961730 2.453038 2.482255 8.787982 9.684754 0.000000 4.915161 4.969296 4.936679 4.371095 4.706503 2.917907 5.913363 2.892390 6.264985 2.205411 7.661494 1.105085 8.336872 2.157590 2.686027 4.157536 4.990901 6.019225 4.794141 5.079392 3.761956 4.963593 2.321031 3.123900 6.830360 6.011193 3.911718 3.220076 5.581615 6.458495 2.525552 3.104343 7.734384 8.390542 1.779878 0.000000 5.218021 7.219063 6.725250 7.867269 5.315543 8.268571 4.283435 8.838146 2.844265 9.651775 2.197490 8.982157 1.106497 8.147182 6.896182 6.436964 7.088838 6.829743 7.794928 8.803042 5.472999 5.207128 7.536668 9.161301 4.473538 4.815464 9.618397 8.136365 3.170047 2.615204 10.421190 10.277705 3.108542 2.544330 9.870623 8.529032 0.000000 5.393426 7.069770 7.363083 8.686913 6.098203 9.104903 4.783423 9.419629 3.540365 10.242343 2.206509 9.623817 1.105805 8.578766 7.353256 6.568484 7.485658 7.434553 8.800517 9.531660 6.241025 6.273884 8.470265 10.096398 4.947146 4.941112 10.131008 8.564432 3.816728 3.819250 11.128066 10.707345 2.530390 2.534237 10.502987 9.356798 1.787604 0.000000 3.801380 5.748158 6.712705 7.879095 5.305943 8.028880 4.279851 8.320463 2.835629 8.956965 2.198196 8.166062 1.106843 7.120905 5.825011 5.089405 6.841725 7.036449 8.024563 8.820422 5.165266 5.493543 7.271158 8.988277 4.814438 4.474004 9.154449 7.509102 2.608362 3.152148 9.827860 9.454162 2.553521 3.108281 8.976363 7.868737 1.783956 1.789120 0.000000 4.023320 2.625976 5.569274 5.664327 5.435150 4.560400 6.041684 3.488612 6.436642 2.860683 7.416763 2.233686 8.156889 1.101940 2.111751 2.651084 5.007128 6.621531 6.511211 6.163612 4.482550 6.213721 4.335278 5.209104 7.046240 5.576916 4.237350 3.003677 5.645802 7.103201 3.856151 2.653708 7.040795 8.254659 2.595177 3.129815 8.730407 8.960579 7.578506 0.000000 2.491925 3.373839 4.799821 4.999261 3.901870 4.084014 4.568030 4.105494 4.423516 4.023270 5.641835 2.837193 6.091235 2.155872 1.095047 2.198145 4.819277 5.825738 5.405000 5.941414 2.804640 4.272006 3.184195 4.794533 5.640494 4.640547 5.195984 3.712819 3.496017 4.745473 4.770632 4.652002 5.697487 6.540327 3.550054 2.516598 6.373016 7.075145 5.486519 3.107091 0.000000 0.995417 2.388621 6.414433 7.317511 5.319555 6.879373 4.875391 6.595763 4.171421 6.751288 4.413073 5.778239 4.446000 4.417713 3.236533 1.969705 6.136728 7.172879 7.835502 8.180918 4.579394 5.936308 6.171280 7.828473 5.881896 4.535147 7.491646 5.723005 3.192121 4.920523 7.735025 6.976993 4.031016 5.501227 6.367455 5.854895 5.182502 5.043164 3.564916 4.595749 3.476563 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4812300 0.2908640 0.1946347</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= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 11026 NPrTT= 54370 LenC2= 9931 LenP2D= 31329.</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= 212 RedAO= T EigKep= 1.49D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 209 209 209 209 209 MxSgAt= 42 MxSgA2= 42.</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">-698.094534128699</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.170924765958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076390637259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.459630681507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.288705915549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.286978057501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.172652624006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.448398977575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.161420920074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.584027947283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135628969708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.584480723144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000452775861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.584829427249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348704104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.584848400765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018973516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.584830699148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017701617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.584830284609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000414539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.584831275676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000991067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.584831362551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.584831429979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.584831432834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.584831433111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.584831433142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-698.584831433</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.958572944354e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.900966048904e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.369127672630e+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=259883305.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      157282 IEndB=      157282 NGot=  2818572288 MDV=  2563520676</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2563520676 LenY=  2563475291</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.19108361e-01 4.75892287e-01 4.18539425e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">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">0.027301154 0.005887000 0.025522145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007943668 -0.027669256 -0.047548753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004044825 0.004044020 -0.000855924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000846772 0.001012432 0.000661268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003172106 -0.000263819 -0.000167791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003133857 0.000731613 -0.001860267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002987745 -0.002241724 -0.001582134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000201987 -0.004527938 0.003848731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066118 0.000235363 0.002037380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004971815 0.003242137 -0.006138611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004568121 0.006033399 -0.003135277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002313684 -0.004261609 0.003093070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001991835 -0.000746158 0.000630758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023317592 0.007635549 0.000229896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011032124 -0.002353696 -0.000704414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031983843 0.022311935 0.028463082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001313154 -0.003484276 -0.007318263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003556602 0.007240043 -0.002027136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001770906 0.003987954 0.007104368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004410721 0.005795029 -0.004003951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002504671 -0.008624928 0.001980161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000900189 0.002283199 0.008520466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003150248 -0.006090286 0.004711022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007188113 0.000992535 0.004121661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003090055 0.008069949 -0.001769765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001508576 -0.001425624 -0.008604753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003127932 0.004982586 -0.005086506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007366040 -0.001024246 -0.003030780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005009291 -0.008225237 0.002881834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001776576 0.001766816 0.008404112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006950766 0.001409422 0.003170924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002130799 -0.003895727 -0.006447730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001783604 -0.001451669 -0.008225571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003217549 0.007549283 -0.002851685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007132447 -0.005307949 -0.000151144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003071361 0.002350987 0.005463542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002102455 0.001335326 0.007101035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006929554 -0.002292859 -0.002383293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001932506 -0.007785248 0.002196306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002887434 -0.004145126 -0.007849468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002720340 0.002094356 0.006019937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010296523 -0.005173557 -0.004418482</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047548753</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008809196</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">-698.596787719798</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596806868876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019149078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596806646586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000222289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596806981060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000334474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596807019373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596807027012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596807027262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596807027297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596807027287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-698.596807027</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">6.948368024432e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.856235817914e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.347420511484e+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=259883305.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      157282 IEndB=      157282 NGot=  2818572288 MDV=  2563520676</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2563520676 LenY=  2563475291</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=  22578 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="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.807253 -18.760277 -10.034145 -9.931710 -9.920449 -9.911294 -9.902805 -9.889932 -9.887553 -9.886544 -9.882417 -9.882208 -9.880242 -9.879328 -9.876479 -9.875200 -1.009371 -0.929174 -0.752563 -0.727666 -0.713644 -0.696246 -0.671203 -0.643287 -0.614078 -0.588253 -0.566455 -0.533980 -0.519327 -0.503912 -0.500614 -0.485266 -0.457222 -0.423941 -0.418627 -0.415773 -0.403230 -0.395920 -0.391543 -0.384659 -0.374286 -0.367541 -0.362160 -0.355564 -0.340909 -0.340033 -0.334883 -0.327433 -0.321377 -0.306707 -0.305613 -0.300618 -0.294281 -0.282660 -0.276358 -0.275454 -0.272666 -0.265907 -0.263407 -0.262791 -0.252626 -0.242723 -0.230973 -0.089507 0.022669 0.038546 0.074493 0.078640 0.088408 0.092189 0.098815 0.107604 0.112128 0.116972 0.122402 0.131454 0.142749 0.144501 0.145753 0.148193 0.155410 0.156835 0.159056 0.160854 0.163736 0.172696 0.174304 0.179479 0.184944 0.185810 0.193197 0.198701 0.202073 0.205201 0.210572 0.220010 0.221994 0.224446 0.228767 0.237694 0.241365 0.247440 0.255101 0.260852 0.261631 0.275636 0.280606 0.286394 0.288703 0.293802 0.308576 0.314934 0.319711 0.323625 0.327492 0.333311 0.340306 0.346200 0.357285 0.362998 0.375430 0.377377 0.382579 0.389345 0.410105 0.416906 0.427454 0.433564 0.435558 0.444167 0.457557 0.464056 0.468826 0.486474 0.494633 0.499642 0.501310 0.517863 0.529045 0.536918 0.547710 0.563994 0.572060 0.587800 0.602779 0.630435 0.663145 0.671279 0.684630 0.720001 0.751130 0.758359 0.775159 0.781546 0.805845 0.831316 0.866371 0.881341 0.898033 0.906056 0.927253 0.945133 0.965456 0.976374 0.999670 1.006801 1.011704 1.020722 1.034231 1.057813 1.071253 1.079943 1.089700 1.105781 1.111323 1.127887 1.132907 1.136120 1.158991 1.163240 1.189237 1.191496 1.202796 1.225418 1.242373 1.284140 1.292139 1.309933 1.328296 1.358428 1.368541 1.401221 1.456295 1.522093 1.563793 1.734808 22.321841 22.475483 22.495618 22.529599 22.574131 22.602944 22.631708 22.650404 22.665268 22.671841 22.679364 22.689801 22.701544 22.708418 41.457694 41.542812</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.116255 29.117390 15.958134 15.956069 15.954619 15.957277 15.958620 15.958228 15.958423 15.958457 15.958306 15.958958 15.957863 15.958058 15.958010 15.957764 2.506859 2.849768 1.442667 1.354774 1.384351 1.405916 1.420597 1.461195 1.498305 1.567984 1.455526 1.440428 1.376082 1.184015 1.342661 1.265992 1.510887 1.094484 1.035458 1.263077 1.489868 1.205444 1.458072 1.149717 1.043145 1.078435 1.205605 1.286391 1.413150 1.365856 1.177915 1.567309 1.139352 1.208006 1.232201 1.158235 1.173725 1.128997 1.396947 1.298355 1.877691 1.172711 1.250809 1.155453 1.427535 1.424485 2.429538 1.810820 1.916750 1.499702 1.112080 0.979069 1.011771 1.079845 0.991881 1.039003 1.027939 1.224047 1.154820 1.128370 1.455005 1.168443 1.330844 1.288788 1.146234 1.409048 1.173211 1.111357 1.392521 1.291674 1.214407 1.009741 1.168848 0.997548 1.272028 1.329772 1.179790 1.299208 1.301014 1.430267 1.347558 1.216437 1.432260 1.492221 1.374656 1.516175 1.298243 1.388554 1.308501 1.314768 1.230043 1.328887 1.496460 1.346265 1.399211 1.438146 1.391727 1.636145 1.581610 1.410757 1.397858 1.524923 1.512613 1.523365 1.718678 1.779371 1.768410 2.006549 1.700488 2.005954 2.417318 2.003710 2.374817 2.265642 2.228070 1.961777 2.307656 1.976405 2.207867 2.531767 1.746488 2.192446 2.252326 2.075717 2.073366 2.167213 2.522761 2.193195 1.958959 2.221721 1.882135 1.849739 2.597097 2.136484 2.442294 2.233733 2.516386 2.567780 2.577933 2.846544 2.969366 2.981054 3.069694 3.012833 2.927856 2.887270 3.052255 3.008853 2.976713 2.779213 2.909047 2.892995 2.906264 2.831068 3.013248 2.673329 2.576538 2.611876 2.641767 2.623088 2.698821 2.621331 2.607072 2.652761 2.683543 2.688079 2.599153 2.785937 2.665816 2.690801 2.761684 2.717275 2.747297 2.766157 2.807741 2.762111 2.802859 2.855114 4.825373 5.136991 57.406204 57.410167 57.410487 57.411453 57.413373 57.410838 57.403907 57.393483 57.387002 57.382156 57.377645 57.378919 57.375076 57.389495 105.854904 105.841756</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.948368024432D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3671.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 07:25:22 2017</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">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="42">-0.410982 -0.227622 -0.396376 -0.426037 -0.397237 -0.388034 -0.378459 -0.381291 -0.359340 -0.418126 -0.376601 -0.480486 -0.691491 -0.093075 -0.346671 0.154381 0.208758 0.191326 0.200972 0.197406 0.220209 0.197525 0.212041 0.196454 0.188849 0.192792 0.201002 0.223554 0.207913 0.187489 0.206107 0.208965 0.201864 0.197441 0.213499 0.224196 0.215067 0.220208 0.193174 0.270795 0.265352 0.374487</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.91129 -9.90280 -9.88993 -9.88755 -9.88654 -9.88242 -9.88221 -9.88024 -9.87933 -9.87648 -9.87520 -1.00937 -0.92917 -0.75256 -0.72767 -0.71364 -0.69625 -0.67120 -0.64329 -0.61408 -0.58825 -0.56645 -0.53398 -0.51933 -0.50391 -0.50061 -0.48527 -0.45722 -0.42394 -0.41863 -0.41577 -0.40323 -0.39592 -0.39154 -0.38466 -0.37429 -0.36754 -0.36216 -0.35556 -0.34091 -0.34003 -0.33488 -0.32743 -0.32138 -0.30671 -0.30561 -0.30062 -0.29428 -0.28266 -0.27636 -0.27545 -0.27267 -0.26591 -0.26341 -0.26279 -0.25263 -0.24272 -0.23097</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.08951 0.02267 0.03855 0.07449 0.07864 0.08841 0.09219 0.09881 0.10760 0.11213 0.11697 0.12240 0.13145 0.14275 0.14450 0.14575 0.14819 0.15541 0.15683 0.15906 0.16085 0.16374 0.17270 0.17430 0.17948 0.18494 0.18581 0.19320 0.19870 0.20207 0.20520 0.21057 0.22001 0.22199 0.22445 0.22877 0.23769 0.24137 0.24744 0.25510 0.26085 0.26163 0.27564 0.28061 0.28639 0.28870 0.29380 0.30858 0.31493 0.31971 0.32362 0.32749 0.33331 0.34031 0.34620 0.35729 0.36300 0.37543 0.37738 0.38258 0.38935 0.41010 0.41691 0.42745 0.43356 0.43556 0.44417 0.45756 0.46406 0.46883 0.48647 0.49463 0.49964 0.50131 0.51786 0.52904 0.53692 0.54771 0.56399 0.57206 0.58780 0.60278 0.63044 0.66314 0.67128 0.68463 0.72000 0.75113 0.75836 0.77516 0.78155 0.80584 0.83132 0.86637 0.88134 0.89803 0.90606 0.92725 0.94513 0.96546 0.97637 0.99967 1.00680 1.01170 1.02072 1.03423 1.05781 1.07125 1.07994 1.08970 1.10578 1.11132 1.12789 1.13291 1.13612 1.15899 1.16324 1.18924 1.19150 1.20280 1.22542 1.24237 1.28414 1.29214 1.30993 1.32830 1.35843 1.36854 1.40122 1.45630 1.52209 1.56379 1.73481 22.32184 22.47548 22.49562 22.52960 22.57413 22.60294 22.63171 22.65040 22.66527 22.67184 22.67936 22.68980 22.70154 22.70842 41.45769 41.54281</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="212">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="212">-18.80725 -18.76028 -10.03415 -9.93171 -9.92045 -9.91129 -9.90280 -9.88993 -9.88755 -9.88654 -9.88242 -9.88221 -9.88024 -9.87933 -9.87648 -9.87520 -1.00937 -0.92917 -0.75256 -0.72767 -0.71364 -0.69625 -0.67120 -0.64329 -0.61408 -0.58825 -0.56645 -0.53398 -0.51933 -0.50391 -0.50061 -0.48527 -0.45722 -0.42394 -0.41863 -0.41577 -0.40323 -0.39592 -0.39154 -0.38466 -0.37429 -0.36754 -0.36216 -0.35556 -0.34091 -0.34003 -0.33488 -0.32743 -0.32138 -0.30671 -0.30561 -0.30062 -0.29428 -0.28266 -0.27636 -0.27545 -0.27267 -0.26591 -0.26341 -0.26279 -0.25263 -0.24272 -0.23097 -0.08951 0.02267 0.03855 0.07449 0.07864 0.08841 0.09219 0.09881 0.10760 0.11213 0.11697 0.12240 0.13145 0.14275 0.14450 0.14575 0.14819 0.15541 0.15683 0.15906 0.16085 0.16374 0.17270 0.17430 0.17948 0.18494 0.18581 0.19320 0.19870 0.20207 0.20520 0.21057 0.22001 0.22199 0.22445 0.22877 0.23769 0.24137 0.24744 0.25510 0.26085 0.26163 0.27564 0.28061 0.28639 0.28870 0.29380 0.30858 0.31493 0.31971 0.32362 0.32749 0.33331 0.34031 0.34620 0.35729 0.36300 0.37543 0.37738 0.38258 0.38935 0.41010 0.41691 0.42745 0.43356 0.43556 0.44417 0.45756 0.46406 0.46883 0.48647 0.49463 0.49964 0.50131 0.51786 0.52904 0.53692 0.54771 0.56399 0.57206 0.58780 0.60278 0.63044 0.66314 0.67128 0.68463 0.72000 0.75113 0.75836 0.77516 0.78155 0.80584 0.83132 0.86637 0.88134 0.89803 0.90606 0.92725 0.94513 0.96546 0.97637 0.99967 1.00680 1.01170 1.02072 1.03423 1.05781 1.07125 1.07994 1.08970 1.10578 1.11132 1.12789 1.13291 1.13612 1.15899 1.16324 1.18924 1.19150 1.20280 1.22542 1.24237 1.28414 1.29214 1.30993 1.32830 1.35843 1.36854 1.40122 1.45630 1.52209 1.56379 1.73481 22.32184 22.47548 22.49562 22.52960 22.57413 22.60294 22.63171 22.65040 22.66527 22.67184 22.67936 22.68980 22.70154 22.70842 41.45769 41.54281</array>
                        <matrix cols="212"
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                           <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>
                        </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="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13238 0.85935 0.95389 0.89809 1.00197 1.23412 1.20205 0.23116 0.48504 0.43741 1.13254 0.85917 0.97710 0.84941 1.28625 1.04676 1.04131 0.46296 0.35033 0.24642 1.17431 0.81424 0.72266 0.62626 0.86488 0.90091 0.88595 0.07374 0.15790 0.16849 1.17432 0.81421 0.72226 0.64332 0.87142 0.87394 0.90022 0.10400 0.14327 0.16310 1.17430 0.81419 0.72295 0.62497 0.86594 0.90486 0.88307 0.07164 0.16656 0.15473 1.17430 0.81426 0.72338 0.62333 0.90101 0.87534 0.87684 0.14550 0.09612 0.15171 1.17431 0.81421 0.72344 0.62136 0.86588 0.89982 0.88515 0.06709 0.16223 0.15473 1.17430 0.81425 0.72307 0.62486 0.89767 0.87691 0.88153 0.15200 0.08841 0.13928 1.17431 0.81422 0.72337 0.62195 0.86490 0.90613 0.88161 0.05763 0.16260 0.14896 1.17433 0.81423 0.72384 0.64267 0.88447 0.86228 0.89576 0.16175 0.09755 0.15238 1.17431 0.81428 0.72463 0.60589 0.86332 0.89897 0.88577 0.07987 0.16166 0.15136 1.17427 0.81422 0.72501 0.65782 0.88959 0.88737 0.89878 0.13051 0.14509 0.15303 1.17427 0.81436 0.72510 0.68359 0.89746 0.89972 0.90027 0.19348 0.20550 0.20170 1.17455 0.81401 0.76859 0.49413 0.91595 0.73538 0.89326 -0.00173 0.16589 0.11022 1.17438 0.81413 0.75709 0.50460 0.90327 0.81904 0.90032 0.03933 0.23873 0.16896 1.17468 0.81400 0.81077 0.22800 0.82533 0.77221 0.83453 0.11376 0.15930 0.09945 0.51522 0.28172 0.51416 0.29618 0.51423 0.28970 0.51420 0.29255 0.51673 0.27357 0.51376 0.29565 0.51711 0.27605 0.51425 0.29660 0.51356 0.30532 0.51326 0.29732 0.51405 0.28992 0.51467 0.26609 0.51202 0.27889 0.51366 0.30375 0.51349 0.28319 0.51405 0.28025 0.51431 0.29226 0.51424 0.29263 0.50768 0.27683 0.51397 0.26408 0.51097 0.27818 0.51151 0.27464 0.51096 0.28328 0.50994 0.23107 0.50986 0.23330 0.47407 0.15012</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">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="42">-0.435459 -0.252239 -0.389341 -0.410072 -0.383195 -0.381790 -0.368222 -0.372285 -0.355668 -0.409256 -0.360066 -0.475698 -0.695458 -0.070261 -0.319860 0.167973 0.203056 0.189664 0.196063 0.193248 0.209701 0.190593 0.206844 0.189149 0.181116 0.189412 0.196025 0.219241 0.209087 0.182587 0.203323 0.205698 0.193432 0.193128 0.215482 0.221948 0.210847 0.213854 0.205757 0.258987 0.256842 0.375812</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">-5.39090462e-01 5.00834865e-01 4.87159765e-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">-1.3702 1.2730 1.2382</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2431</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.2745 -106.5387 -105.3420</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1046 -1.9565 -3.9464</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.7772 -5.4870 -4.2902 -1.1046 -1.9565 -3.9464</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-33.7322 -0.0845 22.2811 9.2924 -29.5506 -3.1226 -7.6334 8.2329 21.9774 6.6350</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4689.3961 -2655.5653 -408.9523 -25.7692 -57.6792 -75.8177 -119.5077 -23.2477 -77.3320 -1145.6629 -856.7132 -554.2295 6.5272 -16.7809 -1.4006</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">-698.596807</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.322E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.77E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.2691401,-4.0794473,-3.1896928,-0.8212796,-1.4546188,-2.9340273</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H26O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5390905 0.5008349 0.4871598</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="1.49663724"
                        y3="-2.65946868"
                        z3="0.22031954">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000033700 0.000003849 0.000017150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013803 0.000008007 0.000024512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003303 0.000010445 -0.000001627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018877 0.000015764 -0.000008795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004687 -0.000013635 -0.000004328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006212 -0.000030089 0.000001309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005799 -0.000011720 0.000008109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002854 0.000026719 0.000010090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000026671 0.000001451 -0.000034397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011902 -0.000063871 0.000037065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000024284 0.000007378 -0.000001024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000029441 0.000088694 -0.000028274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008913 -0.000008871 -0.000006818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024478 -0.000037004 0.000026426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000030275 -0.000010552 0.000023463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000064354 -0.000004422 -0.000055680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005012 0.000006972 0.000014717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001601 0.000000909 -0.000008397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007474 0.000000971 -0.000003436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008266 -0.000001080 0.000007211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003582 0.000002790 -0.000003911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003759 0.000000591 0.000003086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000408 0.000000251 -0.000005104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003201 -0.000004061 0.000009627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003943 0.000002155 -0.000000602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002126 0.000002546 0.000003663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005026 0.000014488 -0.000009241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000016237 -0.000004357 0.000018269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006884 -0.000005065 0.000006636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003164 0.000000138 0.000009021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005302 0.000006328 -0.000009676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000011406 0.000007120 -0.000005992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006237 -0.000003206 0.000000955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001701 -0.000002058 -0.000005962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000011780 -0.000022060 0.000020261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000007273 0.000002090 0.000000991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000004201 0.000001409 -0.000004541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001648 -0.000004585 -0.000005857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001002 -0.000002055 -0.000006451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000003857 0.000021271 -0.000012793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000002663 0.000006466 -0.000011876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000011055 -0.000010112 -0.000007780</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.12798553"
                        y3="-3.28208154"
                        z3="-1.55709929"/>
                  <atom elementType="C"
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                        x3="-1.69907565"
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                        x3="0.64147405"
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                        x3="2.00801293"
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                        z3="-0.4197883"/>
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                        x3="-2.99537409"
                        y3="0.96859364"
                        z3="-0.61610985"/>
                  <atom elementType="C"
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                        z3="-0.29516362"/>
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                  <atom elementType="H"
                        id="a28"
                        x3="-2.11849855"
                        y3="0.57623231"
                        z3="-1.16779417"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.55493276"
                        y3="-0.08733721"
                        z3="0.60265892"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.1620358"
                        y3="1.38521067"
                        z3="1.39222325"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.79291142"
                        y3="0.16756555"
                        z3="0.33416178"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.31270139"
                        y3="-0.68637844"
                        z3="-1.14975374"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.21002982"
                        y3="0.24099073"
                        z3="-1.2838"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.81732897"
                        y3="1.71270151"
                        z3="-0.50055764"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.98510105"
                        y3="-2.08464909"
                        z3="0.87487185"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.87843909"
                        y3="-0.89149869"
                        z3="1.59574491"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.55965332"
                        y3="0.34800778"
                        z3="1.51443131"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.32240755"
                        y3="-0.25960688"
                        z3="0.01625287"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.93983398"
                        y3="-1.13469757"
                        z3="0.7398941"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.30511488"
                        y3="-2.4201891"
                        z3="-1.07448838"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.49167366"
                        y3="-1.6422432"
                        z3="1.32556276"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.17930998"
                        y3="-3.11225628"
                        z3="-0.34518523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13,15H,2-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,15,16,1,2/CRV:12.3,13.3,14.3,16.1/rA:42OO1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s1;/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-KIMIK2152</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000162384</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H26O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.49664"
                        y3="-2.65947"
                        z3="0.22032"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.12799"
                        y3="-3.28208"
                        z3="-1.5571"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.36294"
                        y3="2.77325"
                        z3="-0.55198"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.69908"
                        y3="3.07095"
                        z3="0.17639"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.64147"
                        y3="1.94177"
                        z3="0.27895"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.52307"
                        y3="1.82228"
                        z3="0.58418"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.00801"
                        y3="1.75955"
                        z3="-0.41979"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.99537"
                        y3="0.96859"
                        z3="-0.61611"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.00256"
                        y3="0.90826"
                        z3="0.40212"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.91692"
                        y3="-0.21362"
                        z3="-0.22795"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.36932"
                        y3="0.71874"
                        z3="-0.29516"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2236"
                        y3="-1.31301"
                        z3="0.63429"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.35574"
                        y3="-0.1292"
                        z3="0.53718"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.08221"
                        y3="-1.97604"
                        z3="-0.09097"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.79875"
                        y3="-2.05979"
                        z3="0.36095"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.25058"
                        y3="-2.72359"
                        z3="-0.43841"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.56151"
                        y3="2.25321"
                        z3="-1.51098"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.11137"
                        y3="3.73948"
                        z3="-0.82213"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.48084"
                        y3="3.66613"
                        z3="1.08727"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.32754"
                        y3="3.71409"
                        z3="-0.47434"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.21606"
                        y3="0.93979"
                        z3="0.48996"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.79398"
                        y3="2.43125"
                        z3="1.2642"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.92491"
                        y3="1.20078"
                        z3="1.27896"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.41463"
                        y3="2.15449"
                        z3="1.15621"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.4534"
                        y3="2.75676"
                        z3="-0.62137"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.85065"
                        y3="1.28367"
                        z3="-1.41072"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.5410"
                        y3="1.6252"
                        z3="-1.32467"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.1185"
                        y3="0.57623"
                        z3="-1.16779"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.55493"
                        y3="-0.08734"
                        z3="0.60266"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.16204"
                        y3="1.38521"
                        z3="1.39222"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.79291"
                        y3="0.16757"
                        z3="0.33416"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.3127"
                        y3="-0.68638"
                        z3="-1.14975"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.21003"
                        y3="0.24099"
                        z3="-1.2838"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.81733"
                        y3="1.7127"
                        z3="-0.50056"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.9851"
                        y3="-2.08465"
                        z3="0.87487"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.87844"
                        y3="-0.8915"
                        z3="1.59575"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.55965"
                        y3="0.34801"
                        z3="1.51443"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.32241"
                        y3="-0.25961"
                        z3="0.01625"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.93983"
                        y3="-1.1347"
                        z3="0.73989"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.30512"
                        y3="-2.42019"
                        z3="-1.07449"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.49167"
                        y3="-1.64224"
                        z3="1.32556"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.17931"
                        y3="-3.11226"
                        z3="-0.34519"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
               </bondArray>
               <formula concise="C 14 H 26 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13,15H,2-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,15,16,1,2/CRV:12.3,13.3,14.3,16.1/rA:42OO1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s1;/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-3478.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=000162384-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000162384</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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="42">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="42">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="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000222 0.000057 0.094321 0.026462</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">-3.265231e-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">1115.3817025084</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="1.496637"
                                 y3="-2.659469"
                                 z3="0.22032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.127986"
                                 y3="-3.282082"
                                 z3="-1.557099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.362943"
                                 y3="2.773246"
                                 z3="-0.551981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.699076"
                                 y3="3.070951"
                                 z3="0.176392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.641474"
                                 y3="1.941771"
                                 z3="0.278945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.523069"
                                 y3="1.822284"
                                 z3="0.584175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.008013"
                                 y3="1.759553"
                                 z3="-0.419788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.995374"
                                 y3="0.968594"
                                 z3="-0.61611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.002561"
                                 y3="0.90826"
                                 z3="0.402118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.91692"
                                 y3="-0.213615"
                                 z3="-0.227951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.369324"
                                 y3="0.718742"
                                 z3="-0.295164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.223597"
                                 y3="-1.313014"
                                 z3="0.634286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.355743"
                                 y3="-0.1292"
                                 z3="0.537175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.082211"
                                 y3="-1.976035"
                                 z3="-0.090967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.798751"
                                 y3="-2.059792"
                                 z3="0.360946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.250583"
                                 y3="-2.72359"
                                 z3="-0.438405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.561514"
                                 y3="2.25321"
                                 z3="-1.510983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.111371"
                                 y3="3.739484"
                                 z3="-0.822127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.480838"
                                 y3="3.666127"
                                 z3="1.087269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.327539"
                                 y3="3.714094"
                                 z3="-0.47434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.216062"
                                 y3="0.939786"
                                 z3="0.489956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.793978"
                                 y3="2.431253"
                                 z3="1.264198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.924911"
                                 y3="1.200775"
                                 z3="1.278955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.414628"
                                 y3="2.154493"
                                 z3="1.156214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.453396"
                                 y3="2.756755"
                                 z3="-0.621369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.850647"
                                 y3="1.283672"
                                 z3="-1.410718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.540999"
                                 y3="1.625195"
                                 z3="-1.324666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.118499"
                                 y3="0.576232"
                                 z3="-1.167794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.554933"
                                 y3="-0.087337"
                                 z3="0.602659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.162036"
                                 y3="1.385211"
                                 z3="1.392223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.792911"
                                 y3="0.167566"
                                 z3="0.334162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.312701"
                                 y3="-0.686378"
                                 z3="-1.149754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.21003"
                                 y3="0.240991"
                                 z3="-1.2838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.817329"
                                 y3="1.712702"
                                 z3="-0.500558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.985101"
                                 y3="-2.084649"
                                 z3="0.874872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.878439"
                                 y3="-0.891499"
                                 z3="1.595745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.559653"
                                 y3="0.348008"
                                 z3="1.514431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.322408"
                                 y3="-0.259607"
                                 z3="0.016253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.939834"
                                 y3="-1.134698"
                                 z3="0.739894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.305115"
                                 y3="-2.420189"
                                 z3="-1.074488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.491674"
                                 y3="-1.642243"
                                 z3="1.325563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.17931"
                                 y3="-3.112256"
                                 z3="-0.345185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13,15H,2-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,15,16,1,2/CRV:12.3,13.3,14.3,16.1/rA:42OO1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.328105 0.000000 5.793866 6.157781 0.000000 6.561419 6.834045 1.550615 0.000000 4.680401 5.560878 1.546170 2.600719 0.000000 6.031296 6.137402 2.619413 1.550619 3.181474 0.000000 4.494330 5.499642 2.581953 3.977148 1.545594 4.641399 0.000000 5.834434 5.358086 3.192268 2.593907 3.869736 1.546785 5.069323 0.000000 3.876796 5.446162 3.964227 5.180113 2.580319 5.603675 1.545754 6.084049 0.000000 5.957327 5.248180 4.653718 3.983805 5.067700 2.597548 6.247802 1.548397 7.038097 0.000000 4.464344 5.965570 5.165394 6.525391 3.965131 7.035348 2.583526 7.375921 1.546014 8.338804 0.000000 4.925943 4.462343 5.127191 4.664009 5.065438 3.212996 6.158042 2.611764 6.614605 1.559752 7.914819 0.000000 4.625512 6.454153 6.504908 7.755102 5.155573 8.117030 3.961119 8.501551 2.575273 9.304559 1.544285 8.661173 0.000000 3.656793 2.956395 5.071892 5.068564 4.785864 3.882963 5.549115 3.127376 5.866617 2.547753 6.994700 1.506104 7.689507 0.000000 2.376593 2.455958 4.937775 5.212405 4.253643 4.253659 4.803630 3.866641 4.822966 3.671260 5.904213 2.551915 6.452599 1.363272 0.000000 1.410915 1.256352 5.532135 6.144579 4.736347 5.422526 4.815338 4.919353 4.633594 4.869532 5.369748 3.900041 5.809068 2.474162 1.476717 0.000000 5.600697 5.578261 1.108852 2.193167 2.178994 2.902255 2.834938 2.893909 4.262801 4.357768 5.305278 4.940326 6.699609 4.713330 4.707694 5.155430 0.000000 6.629650 7.059947 1.109761 2.172946 2.173739 3.548748 2.771147 4.167990 4.227716 5.675136 5.247165 6.226627 6.657166 6.165513 5.988287 6.475952 1.770962 0.000000 7.044865 7.606484 2.175791 1.109756 2.851491 2.176949 4.251862 3.531572 5.308119 4.766204 6.694968 5.294738 7.838747 5.795160 5.811965 6.793672 3.097161 2.487228 0.000000 7.465198 7.493227 2.179647 1.109978 3.538871 2.176610 4.756072 2.829112 6.086941 4.244259 7.338407 5.225303 8.650254 5.708303 6.030975 6.934824 2.515483 2.463713 1.777027 0.000000 3.829780 4.692799 2.186883 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7.172879 7.835502 8.180918 4.579394 5.936308 6.171280 7.828473 5.881895 4.535148 7.491646 5.723005 3.192121 4.920523 7.735025 6.976992 4.031016 5.501228 6.367455 5.854895 5.182501 5.043164 3.564916 4.595749 3.476563 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H26O2</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="1.428029"
                                 y3="2.680428"
                                 z3="-0.416149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.029372"
                                 y3="3.396238"
                                 z3="1.301827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.395356"
                                 y3="-2.713072"
                                 z3="0.658236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.718571"
                                 y3="-3.06678"
                                 z3="-0.068675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.613383"
                                 y3="-1.923823"
                                 z3="-0.20789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.547497"
                                 y3="-1.852825"
                                 z3="-0.56225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.968408"
                                 y3="-1.686889"
                                 z3="0.496831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.043853"
                                 y3="-0.932746"
                                 z3="0.577762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.966983"
                                 y3="-0.877408"
                                 z3="-0.361624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.970021"
                                 y3="0.215139"
                                 z3="0.106482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.322189"
                                 y3="-0.633273"
                                 z3="0.34121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.274202"
                                 y3="1.266987"
                                 z3="-0.811274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.31281"
                                 y3="0.172157"
                                 z3="-0.527564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.148807"
                                 y3="1.983304"
                                 z3="-0.112184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.859926"
                                 y3="2.051736"
                                 z3="-0.551061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.172388"
                                 y3="2.772432"
                                 z3="0.220702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.611773"
                                 y3="-2.138004"
                                 z3="1.581282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.083432"
                                 y3="-3.656729"
                                 z3="0.992664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.482515"
                                 y3="-3.713758"
                                 z3="-0.93888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.350509"
                                 y3="-3.675377"
                                 z3="0.611262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.182357"
                                 y3="-0.940456"
                                 z3="-0.484801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.783844"
                                 y3="-2.470413"
                                 z3="-1.159602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.945058"
                                 y3="-1.268765"
                                 z3="-1.285249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.428085"
                                 y3="-2.227345"
                                 z3="-1.125072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.419493"
                                 y3="-2.665863"
                                 z3="0.764309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.793123"
                                 y3="-1.153578"
                                 z3="1.454966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.593656"
                                 y3="-1.550506"
                                 z3="1.317338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.17818"
                                 y3="-0.499553"
                                 z3="1.116433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.513652"
                                 y3="0.100005"
                                 z3="-0.627998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.144373"
                                 y3="-1.411718"
                                 z3="-1.318843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.834761"
                                 y3="-0.207516"
                                 z3="-0.443262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.382696"
                                 y3="0.738917"
                                 z3="0.992611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.144992"
                                 y3="-0.098252"
                                 z3="1.296917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.775814"
                                 y3="-1.608756"
                                 z3="0.612333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.03888"
                                 y3="2.01548"
                                 z3="-1.108287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.91203"
                                 y3="0.791491"
                                 z3="-1.740762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.534452"
                                 y3="-0.361214"
                                 z3="-1.471347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.270945"
                                 y3="0.342875"
                                 z3="-0.002549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.89114"
                                 y3="1.159621"
                                 z3="-0.796284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.389244"
                                 y3="2.483882"
                                 z3="0.839595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.53582"
                                 y3="1.579648"
                                 z3="-1.484452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.098814"
                                 y3="3.172936"
                                 z3="0.130054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13,15H,2-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,15,16,1,2/CRV:12.3,13.3,14.3,16.1/rA:42OO1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4812300 0.2908640 0.1946347</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= 11026 NPrTT= 54370 LenC2= 9931 LenP2D= 31329.</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= 212 RedAO= T EigKep= 1.49D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 209 209 209 209 209 MxSgAt= 42 MxSgA2= 42.</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">-698.131140056064</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.171022047366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039881991303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.439160379564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268138332198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.998045028988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.441115350576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.430072264000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.432027235012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.594987539300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164915275300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.595414861522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000427322221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596359693079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000944831557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596389573481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029880403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596392457328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002883847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596706236570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000313779242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596706434242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596706368974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596706580545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596706593190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596706593958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596706593951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.596706593981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-698.596706594</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.948372617090e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.856236431391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.347420760580e+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=259883665.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      157642 IEndB=      157642 NGot=  2818572288 MDV=  2563520316</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2563520316 LenY=  2563474931</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=  22578 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 2818571652 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=259738167.</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= 22578 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 2.47D+02 9.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 5.82D+01 2.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 1.45D-01 6.25D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 4.32D-05 5.38D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 2.05D-09 3.75D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 8.03D-14 3.77D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 557 with 129 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 159.53 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">199.951 14.879 148.930 -0.932 5.939 129.714</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">303.853 17.918 225.403 -11.522 23.423 241.328</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">PT2404.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 07:28:55 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.80725 -18.76028 -10.03414 -9.93170 -9.92044 -9.91129 -9.90279 -9.88992 -9.88754 -9.88653 -9.88242 -9.88221 -9.88024 -9.87933 -9.87648 -9.87520 -1.00937 -0.92917 -0.75256 -0.72766 -0.71364 -0.69624 -0.67120 -0.64329 -0.61408 -0.58825 -0.56645 -0.53398 -0.51932 -0.50391 -0.50061 -0.48526 -0.45722 -0.42394 -0.41862 -0.41577 -0.40322 -0.39592 -0.39154 -0.38466 -0.37429 -0.36754 -0.36216 -0.35556 -0.34091 -0.34003 -0.33488 -0.32743 -0.32138 -0.30671 -0.30561 -0.30062 -0.29428 -0.28266 -0.27636 -0.27545 -0.27267 -0.26591 -0.26341 -0.26279 -0.25263 -0.24272 -0.23097</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.08950 0.02267 0.03855 0.07450 0.07864 0.08842 0.09219 0.09882 0.10761 0.11213 0.11698 0.12241 0.13146 0.14275 0.14451 0.14576 0.14819 0.15541 0.15685 0.15906 0.16087 0.16374 0.17270 0.17431 0.17948 0.18494 0.18581 0.19320 0.19871 0.20207 0.20520 0.21057 0.22001 0.22200 0.22445 0.22877 0.23769 0.24137 0.24744 0.25510 0.26086 0.26163 0.27564 0.28061 0.28640 0.28871 0.29382 0.30859 0.31496 0.31972 0.32364 0.32753 0.33332 0.34031 0.34622 0.35730 0.36302 0.37544 0.37738 0.38259 0.38936 0.41011 0.41691 0.42746 0.43358 0.43557 0.44417 0.45757 0.46407 0.46884 0.48647 0.49465 0.49964 0.50133 0.51788 0.52905 0.53692 0.54772 0.56400 0.57207 0.58781 0.60279 0.63044 0.66316 0.67128 0.68463 0.72001 0.75113 0.75836 0.77515 0.78154 0.80585 0.83132 0.86638 0.88135 0.89804 0.90606 0.92726 0.94516 0.96546 0.97637 0.99969 1.00680 1.01170 1.02072 1.03423 1.05782 1.07125 1.07995 1.08970 1.10578 1.11133 1.12789 1.13291 1.13612 1.15899 1.16324 1.18924 1.19150 1.20280 1.22542 1.24238 1.28413 1.29213 1.30992 1.32829 1.35844 1.36853 1.40122 1.45630 1.52209 1.56381 1.73482 22.32185 22.47549 22.49562 22.52961 22.57414 22.60295 22.63171 22.65041 22.66528 22.67185 22.67938 22.68981 22.70155 22.70843 41.45769 41.54281</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">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="42">-0.435473 -0.252256 -0.389296 -0.410118 -0.383153 -0.381678 -0.368207 -0.372056 -0.355628 -0.409139 -0.360114 -0.475754 -0.695361 -0.070257 -0.319817 0.168009 0.203029 0.189652 0.196073 0.193241 0.209655 0.190582 0.206794 0.189081 0.181106 0.189401 0.195947 0.219168 0.209079 0.182568 0.203286 0.205654 0.193437 0.193128 0.215476 0.221942 0.210823 0.213837 0.205735 0.258970 0.256823 0.375808</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.059665 -0.252256 0.003386 -0.020804 0.017084 0.014197 0.002301 0.043059 0.036019 -0.000198 0.026451 -0.038337 -0.064966 0.188713 -0.062994 0.168009</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">-5.27900474e-01 -5.34474056e-01 -4.63171983e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.99951309e+02 1.48785525e+01 1.48930010e+02 -9.32006914e-01 5.93890546e+00 1.29713566e+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">-10.9349 -9.7592 -0.0007 -0.0007 -0.0002 4.9160 14.8371 19.8771 28.3402</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">11.5625 17.8951 28.1388 35.5608 44.3936 66.6575 82.6478 99.1809 107.2857 127.4749 135.1989 155.1684 187.9163 196.3451 220.4190 229.2353 239.3233 263.0536 299.7656 347.2730 359.4498 394.2590 419.3983 460.3251 489.1401 517.4806 584.9932 599.2308 685.5877 709.6891 724.5338 739.1118 771.9396 801.7438 809.0241 835.2052 870.2104 873.1119 895.6358 901.7265 906.8183 941.2874 972.0674 992.6317 1001.0148 1004.9441 1015.2375 1049.0261 1057.1480 1066.4514 1072.0368 1083.3420 1092.7256 1111.6668 1115.1596 1139.7563 1150.8982 1178.6487 1192.1371 1218.3708 1234.8420 1239.7170 1246.7904 1269.6262 1277.5851 1282.1981 1285.8835 1289.1410 1290.6060 1298.6861 1306.8563 1317.7193 1333.5955 1342.1576 1346.9511 1348.8596 1354.1203 1357.8820 1363.5648 1388.1344 1460.1118 1461.8386 1463.3298 1463.6201 1465.9029 1468.0072 1470.1423 1474.4137 1476.7080 1478.7099 1484.9649 1490.0224 1641.0020 1660.7424 2948.7483 2951.9258 2953.9698 2957.0943 2961.3082 2963.3304 2966.2951 2968.4808 2969.5396 2972.8130 2978.8725 2985.3950 2995.2371 3002.8888 3007.8228 3016.1294 3023.7422 3027.6044 3039.1009 3043.6379 3046.7553 3064.9149 3068.7464 3089.1717 3152.4227 3520.4945</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">3.2465 4.2666 3.1868 4.7835 2.5504 3.3390 3.2105 3.4770 1.6997 3.5082 2.2858 2.7791 2.3157 2.8082 1.1608 2.5093 2.6252 2.5016 2.1930 2.6172 4.1031 2.4602 2.6020 2.7526 2.8163 2.3409 1.3981 3.2895 2.7665 1.1797 1.0894 1.1617 1.2985 1.7709 1.5611 2.0282 1.6502 2.2383 2.0193 1.9377 1.9065 2.2977 1.4616 1.6534 1.6914 1.5373 2.2164 1.6614 2.6003 2.0459 1.9825 2.0461 1.7454 1.7641 2.3705 2.0663 1.6020 1.4258 1.5954 1.3790 1.3770 1.3881 1.3481 1.2716 1.2418 1.2240 1.0865 1.1781 1.1699 1.1953 1.3257 1.3351 1.3969 1.3974 1.5236 1.6501 1.6355 1.4738 1.4975 1.2174 1.0815 1.0715 1.0768 1.1029 1.0736 1.0832 1.0718 1.0425 1.0841 1.0810 1.0851 1.0935 8.5340 6.1656 1.0588 1.0593 1.0599 1.0601 1.0612 1.0609 1.0598 1.0628 1.0368 1.0622 1.0623 1.0948 1.0981 1.0996 1.0996 1.1003 1.1008 1.1025 1.1039 1.1012 1.0972 1.1004 1.0994 1.0910 1.0926 1.0640</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0003 0.0008 0.0015 0.0036 0.0030 0.0087 0.0129 0.0202 0.0115 0.0336 0.0246 0.0394 0.0482 0.0638 0.0332 0.0777 0.0886 0.1020 0.1161 0.1860 0.3123 0.2253 0.2697 0.3437 0.3970 0.3693 0.2819 0.6959 0.7661 0.3501 0.3369 0.3739 0.4559 0.6707 0.6020 0.8336 0.7363 1.0053 0.9544 0.9283 0.9237 1.1995 0.8137 0.9599 0.9986 0.9147 1.3460 1.0772 1.7122 1.3709 1.3424 1.4148 1.2279 1.2845 1.7369 1.5815 1.2502 1.1671 1.3359 1.2061 1.2371 1.2570 1.2347 1.2077 1.1942 1.1856 1.0584 1.1535 1.1481 1.1878 1.3340 1.3659 1.4637 1.4831 1.6286 1.7688 1.7669 1.6010 1.6405 1.3821 1.3585 1.3491 1.3586 1.3920 1.3593 1.3753 1.3648 1.3353 1.3928 1.3926 1.4098 1.4303 13.5400 10.0191 5.4241 5.4383 5.4490 5.4615 5.4831 5.4889 5.4942 5.5179 5.3866 5.5309 5.5542 5.7488 5.8043 5.8420 5.8612 5.8973 5.9298 5.9545 6.0073 6.0106 6.0009 6.0901 6.1002 6.1342 6.3973 7.7696</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.1267 0.1700 0.0187 1.0720 0.0933 0.0445 0.0322 0.1807 0.0250 0.4319 0.1632 0.5191 0.0418 0.6075 0.0194 1.1492 0.4114 0.1483 0.4014 0.5050 6.3942 1.9039 0.4388 3.3338 13.5357 7.0016 110.7948 29.3715 70.9621 11.8420 6.7944 1.8612 5.6426 3.7593 0.5804 8.8827 5.3056 5.2193 3.0164 8.1733 4.2386 44.2288 13.4908 22.3615 9.8754 36.7320 47.2043 144.1542 54.1881 46.1136 1.3599 1.5054 8.4365 3.1271 0.6509 8.4749 1.1375 8.3430 0.1148 0.5497 2.4005 3.2446 6.3596 8.7818 6.0577 4.0137 2.3555 0.8512 0.2206 2.7409 3.0844 7.7223 3.9124 3.2916 4.6708 49.8913 1.7149 1.5336 0.8229 11.6237 13.9979 1.5148 4.4750 8.3364 0.9279 4.7014 1.5569 10.8094 17.2090 6.2037 0.8313 19.4167 252.2915 102.6866 2.6882 4.3670 16.7769 6.7370 11.9085 9.3672 66.2273 171.8728 38.9338 21.4161 42.8876 5.6674 0.5755 10.1708 8.3735 5.3961 25.8298 13.5089 165.3541 117.7338 60.5589 105.1261 56.9453 9.4175 7.4089 34.7570</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">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>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.83" size="3">0.000010365 -0.000006030 -0.000011193</array>
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                        id="a2"
                        x3="0.127986"
                        y3="-3.282082"
                        z3="-1.557099"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.362943"
                        y3="2.773246"
                        z3="-0.551981"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.699076"
                        y3="3.070951"
                        z3="0.176392"/>
                  <atom elementType="C"
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                        x3="0.641474"
                        y3="1.941771"
                        z3="0.278945"/>
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                        x3="-2.523069"
                        y3="1.822284"
                        z3="0.584175"/>
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                        x3="2.008013"
                        y3="1.759553"
                        z3="-0.419788"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.995374"
                        y3="0.968594"
                        z3="-0.61611"/>
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                        x3="3.002561"
                        y3="0.90826"
                        z3="0.402118"/>
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                        z3="-0.227951"/>
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                        x3="4.369324"
                        y3="0.718742"
                        z3="-0.295164"/>
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                        x3="-3.223597"
                        y3="-1.313014"
                        z3="0.634286"/>
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                        y3="-0.1292"
                        z3="0.537175"/>
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                        x3="-2.082211"
                        y3="-1.976035"
                        z3="-0.090967"/>
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                        x3="-0.798751"
                        y3="-2.059792"
                        z3="0.360946"/>
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                        z3="-0.438405"/>
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                        z3="-1.510983"/>
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                        z3="-0.822127"/>
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                        y3="0.939786"
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                        z3="1.156214"/>
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                        y3="2.756755"
                        z3="-0.621369"/>
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                        id="a26"
                        x3="1.850647"
                        y3="1.283672"
                        z3="-1.410718"/>
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                        id="a27"
                        x3="-3.540999"
                        y3="1.625195"
                        z3="-1.324666"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.118499"
                        y3="0.576232"
                        z3="-1.167794"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.554933"
                        y3="-0.087337"
                        z3="0.602659"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.162036"
                        y3="1.385211"
                        z3="1.392223"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.792911"
                        y3="0.167566"
                        z3="0.334162"/>
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                        id="a32"
                        x3="-4.312701"
                        y3="-0.686378"
                        z3="-1.149754"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.21003"
                        y3="0.240991"
                        z3="-1.2838"/>
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                        id="a34"
                        x3="4.817329"
                        y3="1.712702"
                        z3="-0.500558"/>
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                        id="a35"
                        x3="-3.985101"
                        y3="-2.084649"
                        z3="0.874872"/>
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                        id="a36"
                        x3="-2.878439"
                        y3="-0.891499"
                        z3="1.595745"/>
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                        id="a37"
                        x3="5.559653"
                        y3="0.348008"
                        z3="1.514431"/>
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                        id="a38"
                        x3="6.322408"
                        y3="-0.259607"
                        z3="0.016253"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.939834"
                        y3="-1.134698"
                        z3="0.739894"/>
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                        id="a40"
                        x3="-2.305115"
                        y3="-2.420189"
                        z3="-1.074488"/>
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                        id="a41"
                        x3="-0.491674"
                        y3="-1.642243"
                        z3="1.325563"/>
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                        id="a42"
                        x3="2.17931"
                        y3="-3.112256"
                        z3="-0.345185"/>
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               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13,15H,2-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,15,16,1,2/CRV:12.3,13.3,14.3,16.1/rA:42OO1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
