<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000012943</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-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="5.4018"
                        y3="0.3768"
                        z3="-0.1538"/>
                  <atom elementType="O" id="a2" x3="2.3117" y3="3.8737" z3="0.2465"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.1190"
                        y3="-4.2573"
                        z3="-0.5750"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.1701"
                        y3="-0.3883"
                        z3="-1.2731"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.8335"
                        y3="1.6320"
                        z3="-2.2536"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.9099"
                        y3="1.5098"
                        z3="-0.1276"/>
                  <atom elementType="C" id="a7" x3="2.9692" y3="0.4029" z3="0.0104"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.2257"
                        y3="1.0159"
                        z3="-0.6262"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.2245"
                        y3="2.4714"
                        z3="-0.1667"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8154"
                        y3="1.4323"
                        z3="0.9232"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7577"
                        y3="2.7562"
                        z3="0.0172"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.3978"
                        y3="2.2791"
                        z3="0.5342"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5534"
                        y3="-0.8760"
                        z3="-0.6472"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4803"
                        y3="2.2266"
                        z3="1.6141"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4524"
                        y3="-2.0479"
                        z3="-0.0033"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.7238"
                        y3="3.0527"
                        z3="1.2718"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.0359"
                        y3="-3.3300"
                        z3="-0.6681"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.8157"
                        y3="-3.9794"
                        z3="-0.0011"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.4488"
                        y3="2.6622"
                        z3="-0.0192"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.4037"
                        y3="-3.0548"
                        z3="0.0582"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.0038"
                        y3="1.2384"
                        z3="0.0017"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.5983"
                        y3="-3.6714"
                        z3="0.7935"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.8404"
                        y3="-2.7794"
                        z3="0.7935"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.7004"
                        y3="0.8866"
                        z3="-1.2932"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.9915"
                        y3="-3.4322"
                        z3="1.5439"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.4917"
                        y3="1.5121"
                        z3="-1.1427"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.1754"
                        y3="0.2173"
                        z3="1.0752"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1989"
                        y3="0.9511"
                        z3="-1.7210"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.7476"
                        y3="2.6075"
                        z3="0.7845"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.6544"
                        y3="3.1277"
                        z3="-0.9275"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.4860"
                        y3="0.3933"
                        z3="1.0444"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.1967"
                        y3="1.7623"
                        z3="1.8979"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.7946"
                        y3="1.8985"
                        z3="-0.4135"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.1123"
                        y3="3.3226"
                        z3="0.3684"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.3211"
                        y3="-0.8350"
                        z3="-1.7090"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.0649"
                        y3="2.6071"
                        z3="2.5557"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.7663"
                        y3="1.1857"
                        z3="1.8043"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.1624"
                        y3="0.8470"
                        z3="-0.5360"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.6883"
                        y3="-2.0968"
                        z3="1.0573"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.4281"
                        y3="2.9851"
                        z3="2.1103"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.4344"
                        y3="4.1086"
                        z3="1.1980"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.8237"
                        y3="-3.1760"
                        z3="-1.7327"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.5600"
                        y3="-4.9012"
                        z3="-0.5395"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.0822"
                        y3="-4.3004"
                        z3="1.0151"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.2803"
                        y3="3.3633"
                        z3="-0.1692"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.7886"
                        y3="2.7999"
                        z3="-0.8831"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.7032"
                        y3="-2.7930"
                        z3="-0.9641"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.1474"
                        y3="-2.1170"
                        z3="0.5638"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.3067"
                        y3="-3.8890"
                        z3="1.8285"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.8469"
                        y3="-4.6326"
                        z3="0.3266"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.7226"
                        y3="1.1296"
                        z3="0.8209"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.1912"
                        y3="0.5178"
                        z3="0.1378"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.8801"
                        y3="-3.8690"
                        z3="-1.0399"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.1499"
                        y3="-2.5733"
                        z3="-0.2375"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.6045"
                        y3="-1.8164"
                        z3="1.2609"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.2709"
                        y3="-4.3846"
                        z3="1.0824"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-3.7224"
                        y3="-3.6212"
                        z3="2.5880"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.8692"
                        y3="-2.7783"
                        z3="1.5323"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.6206"
                        y3="-0.6253"
                        z3="-2.1117"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a53" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
               </bondArray>
               <formula concise="C 20 H 34 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2109999999998</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/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23-24H,2-11,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,22,14,16,20,12,19,18,10,21,15,13,9,17,6,7,11,8,24,3,2,1,4,5/CRV:12.3,13.3,18.3,20.3,22.1,25.1/rA:59OO1OOO1CCCCCC3CC3CC3CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s8;s6;s2s6s9;s10;s7;s12;s13;s14;s3s15;s17;s16;s18;s19;s20;s22;s4s5s21;s23;s6;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s21;s21;s3;s23;s23;s25;s25;s25;s4;/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-18387.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=000012943.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000012943</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="59">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">8 38 11 17 53 24 59 24 7 10 11 26 8 13 27 9 28 11 29 30 12 31 32 14 33 34 15 35 16 36 37 17 39 19 40 41 18 42 20 43 44 21 45 46 22 47 48 24 51 52 23 49 50 25 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4194 0.9725 1.2249 1.4289 0.9727 1.3588 0.981 1.223 1.5383 1.5192 1.5143 1.0979 1.5362 1.497 1.1003 1.5263 1.097 1.5055 1.094 1.0929 1.5298 1.0967 1.0974 1.5299 1.0956 1.0945 1.341 1.0877 1.5316 1.0972 1.0961 1.5031 1.0876 1.5313 1.0971 1.0973 1.5348 1.0964 1.5314 1.0977 1.0985 1.5283 1.0979 1.096 1.5323 1.097 1.0958 1.5119 1.0953 1.0946 1.5292 1.0971 1.0971 1.5213 1.096 1.0961 1.0946 1.0947 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">8 17 24 7 7 7 10 10 11 6 6 6 8 8 13 1 1 1 7 7 9 8 8 8 11 11 29 6 6 6 12 12 31 2 2 6 10 10 10 14 14 33 7 7 15 12 12 12 16 16 36 13 13 17 14 14 14 19 19 40 3 3 3 15 15 18 17 17 17 20 20 43 16 16 16 21 21 45 18 18 18 22 22 47 19 19 19 24 24 51 20 20 20 23 23 49 22 22 22 25 25 54 4 4 5 23 23 23 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">38 53 59 10 11 26 11 26 26 8 13 27 13 27 27 7 9 28 9 28 28 11 29 30 29 30 30 12 31 32 31 32 32 6 9 9 14 33 34 33 34 34 15 35 35 16 36 37 36 37 37 17 39 39 19 40 41 40 41 41 15 18 42 18 42 42 20 43 44 43 44 44 21 45 46 45 46 46 22 47 48 47 48 48 24 51 52 51 52 52 23 49 50 49 50 50 25 54 55 54 55 55 5 21 21 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">107.4306 107.6318 111.8861 113.4119 101.4285 110.2892 112.2826 111.4196 107.4541 103.8237 112.5853 109.7079 112.7098 108.3638 109.4537 111.1083 109.2577 109.0123 104.7813 111.7161 110.9005 102.5882 112.3336 111.2712 109.6403 110.7748 110.0272 111.5441 109.9472 110.4055 108.3202 109.569 106.9234 124.3998 123.3829 112.2149 111.2622 108.3532 111.0638 110.0211 108.9175 107.1355 123.8214 117.1262 119.0523 113.4646 109.0233 109.8574 108.1865 109.8242 106.2116 123.6379 119.42 116.9401 115.8023 108.4905 108.6574 108.9471 108.2736 106.2597 108.343 107.4417 107.5253 112.8929 111.302 109.1198 113.2293 109.1085 109.4386 109.9077 109.4978 105.358 113.4526 108.1141 110.3233 108.7688 110.2789 105.5625 113.3529 108.9895 110.3846 109.2923 107.7772 106.8342 111.8631 109.9441 110.2078 108.3674 107.1792 109.197 113.4855 108.9842 108.9646 109.3651 109.0861 106.7345 111.3644 109.8196 109.7344 109.3314 109.2389 107.2587 123.0824 111.4025 125.5145 111.0108 111.0121 110.192 108.3408 108.0986 108.082</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="168">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="168">38 38 38 53 53 53 59 59 10 10 10 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 10 10 26 26 6 6 6 13 13 13 27 27 27 6 6 8 8 27 27 1 1 1 7 7 7 28 28 28 8 8 29 29 30 30 6 6 6 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 7 7 35 35 12 12 12 36 36 36 37 37 37 13 13 13 39 39 39 14 14 14 40 40 40 41 41 41 3 3 3 15 15 15 42 42 42 17 17 17 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 19 19 51 51 52 52 20 20 20 49 49 49 50 50 50 22 22 22 54 54 54 55 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="168">1 1 1 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="168">8 8 8 17 17 17 24 24 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="168">7 9 28 15 18 42 5 21 8 13 27 8 13 27 8 13 27 12 31 32 12 31 32 12 31 32 2 9 2 9 2 9 1 9 28 1 9 28 1 9 28 15 35 15 35 15 35 11 29 30 11 29 30 11 29 30 2 6 2 6 2 6 14 33 34 14 33 34 14 33 34 16 36 37 16 36 37 16 36 37 17 39 17 39 19 40 41 19 40 41 19 40 41 3 18 42 3 18 42 21 45 46 21 45 46 21 45 46 20 43 44 20 43 44 20 43 44 22 47 48 22 47 48 22 47 48 24 51 52 24 51 52 24 51 52 23 49 50 23 49 50 23 49 50 4 5 4 5 4 5 25 54 55 25 54 55 25 54 55 56 57 58 56 57 58 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="168">-175.8108 -60.6882 60.6491 -60.8046 176.9361 59.5971 -0.0631 -179.7779 -154.0589 83.7358 -38.4151 -33.4563 -155.6616 82.1875 80.1835 -42.0218 -164.1727 -164.2009 -44.0163 73.7207 81.5457 -158.2697 -40.5327 -39.0481 81.1365 -161.1264 -164.2741 16.2856 -42.8796 137.6801 79.9782 -99.462 157.7362 39.8641 -80.2835 -80.141 161.9868 41.8392 41.1465 -76.7256 163.1267 -121.9826 57.8834 120.9773 -59.1567 0.3118 -179.8223 -147.833 -30.1836 93.6814 -28.7078 88.9416 -147.1934 91.9817 -150.369 -26.5039 -171.8668 7.5801 68.5884 -111.9647 -53.0322 126.4146 -178.4655 60.4599 -56.9543 60.3977 -60.6769 -178.0911 -55.9063 -176.9809 65.6049 -179.6795 59.6856 -56.3228 -59.587 179.778 63.7697 57.5662 -63.0688 -179.0771 -179.9305 -0.4564 0.206 179.6801 59.0556 -178.1272 -63.0067 -179.8382 -57.021 58.0995 -64.3193 58.4979 173.6185 117.674 -123.4586 -0.3467 -61.8121 57.0553 -179.8328 62.2991 -176.9752 -62.0032 -60.277 60.4486 175.4207 -175.4348 -54.7091 60.2629 176.0794 -61.1791 53.6241 56.6898 179.4313 -65.7656 -67.6262 55.1153 169.9185 -176.7507 61.3006 -55.7389 60.9519 -60.9967 -178.0363 -54.3283 -176.2769 66.6835 -179.4807 60.0689 -60.349 60.1637 -60.2866 179.2954 -55.1543 -175.6047 63.9774 -177.0925 60.7796 -55.3366 -55.3129 -177.4408 66.4429 60.4375 -61.6905 -177.8067 178.9576 -0.7487 -59.6771 120.6165 58.052 -121.6543 -179.5648 59.1817 -58.4854 -57.6487 -178.9021 63.4307 58.7471 -62.5063 179.8265 -60.2933 60.2786 179.9827 61.2446 -178.1835 -58.4794 178.3381 -61.09 58.6141</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="168">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">348</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 23871 NPrTT= 118968 LenC2= 19819 LenP2D= 58854.</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= 318 RedAO= T EigKep= 1.22D-03 NBF= 318</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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 24 out of a maximum of 348</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.73970603D-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">0.00226012 0.00000788 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000688 0.00000001 0.00000001</array>
                     </list>
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                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="338">2.77120 1.87145 2.36950 2.80883 1.87432 2.66187 1.88254 2.36281 2.95530 2.92263 2.91465 2.10773 2.93611 2.84671 2.09643 2.92064 2.10290 2.90569 2.09626 2.08621 2.92078 2.09689 2.09581 2.92168 2.09666 2.09065 2.56626 2.08644 2.92895 2.09599 2.09903 2.85696 2.08006 2.92794 2.09712 2.09493 2.91005 2.10443 2.91699 2.09302 2.09355 2.91518 2.09163 2.08876 2.91978 2.09874 2.09716 2.86266 2.09040 2.09479 2.92048 2.09764 2.09733 2.91684 2.09724 2.09912 2.09128 2.09101 2.08842 1.90777 1.88670 1.90168 2.01215 1.81184 1.88574 2.00579 1.88755 1.85134 1.80773 1.97871 1.90044 1.99302 1.86305 1.91415 1.88526 1.99406 1.92578 1.82237 1.91254 1.91978 1.83195 1.90409 2.01984 1.88265 1.94203 1.87912 1.98941 1.88444 1.90372 1.90877 1.91012 1.86309 2.19743 2.18248 1.90309 1.96015 1.89919 1.90455 1.92112 1.91091 1.86541 2.19103 2.01840 2.07347 1.98958 1.89275 1.91165 1.89241 1.92531 1.84626 2.16496 2.09993 2.01803 2.01517 1.90393 1.89074 1.89870 1.89412 1.85459 1.92015 1.83614 1.91200 1.98362 1.90323 1.90719 1.97864 1.87790 1.89314 1.92201 1.92449 1.86349 1.96688 1.90455 1.93315 1.89850 1.90937 1.84723 1.97372 1.91410 1.91007 1.90314 1.90566 1.85325 1.97674 1.94294 1.93656 1.89231 1.86375 1.84506 1.96941 1.91013 1.91090 1.90710 1.90860 1.85415 1.98267 1.90570 1.89805 1.90982 1.90810 1.85516 2.11955 1.93888 2.22466 1.93556 1.93834 1.93728 1.87641 1.88631 1.88771 3.08280 -1.18107 0.99255 -0.83666 -2.97964 1.25535 0.01421 -3.11370 -2.77512 1.33853 -0.79731 -0.56572 -2.73525 1.41209 1.39483 -0.77470 -2.91055 -2.82918 -0.70469 1.31358 1.34726 -2.81144 -0.79317 -0.71692 1.40757 -2.85734 -2.85934 0.26210 -0.64594 2.47550 1.43848 -1.72327 2.79554 0.66666 -1.38906 -1.32746 2.82685 0.77113 0.79085 -1.33802 2.88943 -2.05152 1.06391 2.16653 -1.00123 0.07670 -3.09106 -2.55697 -0.54322 1.57831 -0.50134 1.51241 -2.64925 1.54941 -2.72003 -0.59850 -3.01515 0.14638 1.23946 -1.88219 -0.81796 2.34357 -3.10580 1.04596 -0.98357 1.06640 -1.06503 -3.09456 -0.96888 -3.10030 1.15335 3.12073 1.01101 -0.99602 -1.04354 3.12993 1.12289 1.00214 -1.10758 -3.11462 3.12831 -0.03934 0.01363 3.12917 1.18300 -2.95632 -0.94459 -2.99028 -0.84641 1.16531 -0.97607 1.16779 -3.10366 2.09017 -2.13943 -0.00715 -1.02648 1.02710 -3.12380 1.17944 -2.99281 -0.96601 -0.96719 1.14373 -3.11265 -2.97796 -0.86703 1.15977 -3.05617 -0.92653 1.08328 1.12538 -3.02817 -1.01836 -1.00471 1.12492 3.13474 3.10309 0.97488 -1.05155 0.99823 -1.12998 3.12678 -1.05377 3.10120 1.07477 -3.11460 1.03091 -1.01881 1.05420 -1.08347 -3.13320 -0.95591 -3.09359 1.13987 3.08098 0.95349 -1.07224 -1.06786 3.08783 1.06211 0.94996 -1.17753 3.07993 -2.87798 0.27832 -0.71242 2.44388 1.26840 -1.85848 3.11436 0.97752 -1.03980 -1.03962 3.10672 1.08940 0.98310 -1.15374 3.11212 -1.04280 1.04255 -3.13990 1.09177 -3.10607 -1.00534 3.11696 -1.08088 1.01985</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000023 0.000006 0.020981 0.002260</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.546707e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">8 38 11 17 53 24 59 24 7 10 11 26 8 13 27 9 28 11 29 30 12 31 32 14 33 34 15 35 16 36 37 17 39 19 40 41 18 42 20 43 44 21 45 46 22 47 48 24 51 52 23 49 50 25 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4664 0.9903 1.2539 1.4863 0.9918 1.4086 0.9962 1.2503 1.5639 1.5466 1.5424 1.1154 1.5537 1.5064 1.1094 1.5456 1.1128 1.5376 1.1093 1.104 1.5456 1.1096 1.1091 1.5461 1.1095 1.1063 1.358 1.1041 1.5499 1.1092 1.1108 1.5118 1.1007 1.5494 1.1098 1.1086 1.5399 1.1136 1.5436 1.1076 1.1079 1.5426 1.1068 1.1053 1.5451 1.1106 1.1098 1.5149 1.1062 1.1085 1.5455 1.11 1.1099 1.5435 1.1098 1.1108 1.1066 1.1065 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">8 17 24 7 7 7 10 10 11 6 6 6 8 8 13 1 1 1 7 7 9 8 8 8 11 11 29 6 6 6 12 12 31 2 2 6 10 10 10 14 14 33 7 7 15 12 12 12 16 16 36 13 13 17 14 14 14 19 19 40 3 3 3 15 15 18 17 17 17 20 20 43 16 16 16 21 21 45 18 18 18 22 22 47 19 19 19 24 24 51 20 20 20 23 23 49 22 22 22 25 25 54 4 4 5 23 23 23 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">38 53 59 10 11 26 11 26 26 8 13 27 13 27 27 7 9 28 9 28 28 11 29 30 29 30 30 12 31 32 31 32 32 6 9 9 14 33 34 33 34 34 15 35 35 16 36 37 36 37 37 17 39 39 19 40 41 40 41 41 15 18 42 18 42 42 20 43 44 43 44 44 21 45 46 45 46 46 22 47 48 47 48 48 24 51 52 51 52 52 23 49 50 49 50 50 25 54 55 54 55 55 5 21 21 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">109.3079 108.1031 108.9571 115.284 103.8136 108.0491 114.9201 108.15 106.0731 103.5748 113.3777 108.8861 114.1875 106.7458 109.6712 108.0204 114.2548 110.3406 104.4104 109.5783 109.9928 104.96 109.0889 115.7324 107.8658 111.2749 107.6688 113.9844 107.9731 109.0758 109.3662 109.4389 106.7458 125.9014 125.049 109.0389 112.3093 108.8152 109.122 110.0732 109.4873 106.8792 125.5345 115.6456 118.8036 113.9923 108.4462 109.5316 108.4251 110.3126 105.7844 124.0524 120.3156 115.6169 115.4643 109.0843 108.3341 108.7834 108.5249 106.2617 110.0148 105.207 109.5503 113.6503 109.0512 109.269 113.3666 107.5934 108.4721 110.123 110.2649 106.7706 112.6934 109.1248 110.7549 108.7802 109.4025 105.8354 113.0858 109.6659 109.4399 109.0441 109.1862 106.1839 113.2576 111.31 110.9775 108.4066 106.7979 105.7086 112.8404 109.4428 109.4866 109.2673 109.3536 106.2345 113.5935 109.1906 108.7514 109.4238 109.3293 106.2926 121.4442 111.0846 127.466 110.9016 111.0552 110.9983 107.5117 108.0796 108.1553</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="167">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">38 38 38 53 53 53 59 59 10 10 10 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 10 10 26 26 6 6 6 13 13 13 27 27 27 6 6 8 8 27 27 1 1 1 7 7 7 28 28 28 8 8 29 29 30 30 6 6 6 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 7 7 35 35 12 12 12 36 36 36 37 37 37 13 13 13 39 39 39 14 14 14 40 40 40 41 41 41 3 3 3 15 15 15 42 42 42 17 17 17 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 19 19 51 51 52 52 20 20 20 49 49 49 50 50 50 22 22 22 54 54 54 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">1 1 1 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23</array>
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                               delimiter="|"
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                     </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="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="5.4018"
                                 y3="0.3768"
                                 z3="-0.1538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.3117" y3="3.8737" z3="0.2465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.1190"
                                 y3="-4.2573"
                                 z3="-0.5750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.1701"
                                 y3="-0.3883"
                                 z3="-1.2731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.8335"
                                 y3="1.6320"
                                 z3="-2.2536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.9099"
                                 y3="1.5098"
                                 z3="-0.1276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.9692" y3="0.4029" z3="0.0104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.2257"
                                 y3="1.0159"
                                 z3="-0.6262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.2245"
                                 y3="2.4714"
                                 z3="-0.1667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.8154"
                                 y3="1.4323"
                                 z3="0.9232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.7577"
                                 y3="2.7562"
                                 z3="0.0172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.3978"
                                 y3="2.2791"
                                 z3="0.5342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.5534"
                                 y3="-0.8760"
                                 z3="-0.6472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.4803"
                                 y3="2.2266"
                                 z3="1.6141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4524"
                                 y3="-2.0479"
                                 z3="-0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.7238"
                                 y3="3.0527"
                                 z3="1.2718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.0359"
                                 y3="-3.3300"
                                 z3="-0.6681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.8157"
                                 y3="-3.9794"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.4488"
                                 y3="2.6622"
                                 z3="-0.0192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.4037"
                                 y3="-3.0548"
                                 z3="0.0582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.0038"
                                 y3="1.2384"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.5983"
                                 y3="-3.6714"
                                 z3="0.7935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.8404"
                                 y3="-2.7794"
                                 z3="0.7935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.7004"
                                 y3="0.8866"
                                 z3="-1.2932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.9915"
                                 y3="-3.4322"
                                 z3="1.5439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.4917"
                                 y3="1.5121"
                                 z3="-1.1427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.1754"
                                 y3="0.2173"
                                 z3="1.0752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.1989"
                                 y3="0.9511"
                                 z3="-1.7210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.7476"
                                 y3="2.6075"
                                 z3="0.7845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.6544"
                                 y3="3.1277"
                                 z3="-0.9275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.4860"
                                 y3="0.3933"
                                 z3="1.0444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.1967"
                                 y3="1.7623"
                                 z3="1.8979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.7946"
                                 y3="1.8985"
                                 z3="-0.4135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.1123"
                                 y3="3.3226"
                                 z3="0.3684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.3211"
                                 y3="-0.8350"
                                 z3="-1.7090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.0649"
                                 y3="2.6071"
                                 z3="2.5557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.7663"
                                 y3="1.1857"
                                 z3="1.8043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.1624"
                                 y3="0.8470"
                                 z3="-0.5360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.6883"
                                 y3="-2.0968"
                                 z3="1.0573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.4281"
                                 y3="2.9851"
                                 z3="2.1103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.4344"
                                 y3="4.1086"
                                 z3="1.1980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.8237"
                                 y3="-3.1760"
                                 z3="-1.7327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.5600"
                                 y3="-4.9012"
                                 z3="-0.5395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.0822"
                                 y3="-4.3004"
                                 z3="1.0151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.2803"
                                 y3="3.3633"
                                 z3="-0.1692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.7886"
                                 y3="2.7999"
                                 z3="-0.8831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.7032"
                                 y3="-2.7930"
                                 z3="-0.9641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.1474"
                                 y3="-2.1170"
                                 z3="0.5638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.3067"
                                 y3="-3.8890"
                                 z3="1.8285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.8469"
                                 y3="-4.6326"
                                 z3="0.3266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.7226"
                                 y3="1.1296"
                                 z3="0.8209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.1912"
                                 y3="0.5178"
                                 z3="0.1378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.8801"
                                 y3="-3.8690"
                                 z3="-1.0399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.1499"
                                 y3="-2.5733"
                                 z3="-0.2375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.6045"
                                 y3="-1.8164"
                                 z3="1.2609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.2709"
                                 y3="-4.3846"
                                 z3="1.0824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-3.7224"
                                 y3="-3.6212"
                                 z3="2.5880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.8692"
                                 y3="-2.7783"
                                 z3="1.5323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.6206"
                                 y3="-0.6253"
                                 z3="-2.1117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a53" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a59" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 34 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23-24H,2-11,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,22,14,16,20,12,19,18,10,21,15,13,9,17,6,7,11,8,24,3,2,1,4,5/CRV:12.3,13.3,18.3,20.3,22.1,25.1/rA:59OO1OOO1CCCCCC3CC3CC3CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s8;s6;s2s6s9;s10;s7;s12;s13;s14;s3s15;s17;s16;s18;s19;s20;s22;s4s5s21;s23;s6;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s21;s21;s3;s23;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1921929 0.1235730 0.0830696</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-10.03463 -9.98945 -9.95999 -9.94420 -9.91351 -9.91283 -9.90827 -9.90564 -9.90343 -9.89573 -9.89461 -9.88743 -9.88463 -9.88286 -9.88249 -9.88157 -9.88018 -9.87980 -9.87892 -9.87084 -1.03690 -0.97735 -0.95908 -0.95002 -0.93966 -0.79315 -0.74342 -0.73583 -0.72078 -0.71924 -0.69262 -0.68458 -0.65468 -0.63837 -0.61997 -0.60040 -0.57248 -0.56341 -0.54629 -0.53875 -0.52452 -0.51371 -0.50973 -0.49533 -0.48774 -0.47440 -0.45999 -0.45231 -0.44275 -0.44219 -0.43370 -0.42142 -0.41640 -0.41314 -0.40669 -0.39750 -0.39191 -0.38957 -0.38308 -0.37673 -0.37144 -0.36723 -0.35965 -0.35286 -0.35023 -0.34701 -0.34422 -0.34033 -0.33499 -0.32858 -0.32297 -0.31879 -0.31371 -0.30780 -0.30660 -0.30144 -0.29727 -0.28659 -0.28377 -0.28274 -0.28161 -0.27790 -0.27596 -0.27481 -0.27192 -0.26638 -0.25948 -0.23491 -0.23243 -0.23237 -0.20994 -0.19681</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.06979 -0.03980 -0.02605 0.03036 0.03667 0.05752 0.05987 0.07562 0.07864 0.08385 0.09125 0.09475 0.10015 0.10487 0.11067 0.11721 0.11863 0.12561 0.12945 0.13090 0.13455 0.13863 0.14067 0.14726 0.15104 0.15709 0.15788 0.16120 0.16588 0.16955 0.17153 0.17269 0.17594 0.17797 0.18271 0.18565 0.18781 0.19190 0.19725 0.19912 0.20179 0.20519 0.20848 0.21209 0.21744 0.22303 0.22688 0.22974 0.23167 0.23412 0.23936 0.24279 0.24700 0.24765 0.25115 0.26097 0.26281 0.27157 0.27532 0.27998 0.28092 0.28447 0.29083 0.29466 0.30251 0.30442 0.30811 0.31224 0.32436 0.32516 0.33000 0.33236 0.33695 0.34366 0.34704 0.35603 0.35963 0.36406 0.37112 0.37933 0.38484 0.38961 0.39256 0.39541 0.39927 0.40790 0.41273 0.42000 0.42742 0.43484 0.44014 0.44730 0.44898 0.45932 0.46920 0.46971 0.47542 0.48363 0.48458 0.49630 0.50231 0.51069 0.51713 0.52222 0.52489 0.53195 0.53668 0.54087 0.55029 0.55613 0.55995 0.56227 0.57358 0.58956 0.60345 0.61809 0.62094 0.62645 0.62821 0.64550 0.65884 0.66739 0.67523 0.68551 0.70656 0.72140 0.75419 0.76858 0.78800 0.79684 0.80876 0.81388 0.82255 0.83206 0.84500 0.85623 0.85714 0.87501 0.88187 0.88783 0.89883 0.90499 0.91387 0.92229 0.92723 0.93302 0.94960 0.96210 0.96717 0.97476 0.99917 1.00135 1.00842 1.01762 1.02289 1.04403 1.05325 1.06574 1.07062 1.08487 1.09350 1.09756 1.10090 1.11490 1.11793 1.12779 1.14572 1.15050 1.16068 1.17043 1.17601 1.19716 1.21253 1.21820 1.22558 1.23661 1.25133 1.26667 1.29775 1.31169 1.32765 1.34631 1.35336 1.37014 1.39373 1.42446 1.43430 1.44532 1.47362 1.51599 1.57376 1.57938 1.69282 1.70719 1.75519 1.75725 22.38962 22.40358 22.47374 22.51458 22.52347 22.54912 22.57848 22.58340 22.61913 22.63229 22.65231 22.66332 22.66748 22.67906 22.69025 22.69848 22.70781 22.71247 22.71950 22.76398 41.45844 41.52696 41.53208 41.53397 41.55198</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="318">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">59  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0418 -0.2614 -1.1080</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5431</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.3116 -181.3787 -149.3906</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.7529 -13.5858 7.2858</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.7154 -24.3517 7.6363 17.7529 -13.5858 7.2858</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">111.9538 24.6390 -15.1034 -37.9549 38.9059 -54.0693 38.6381 -12.9469 -11.6959 -44.4536</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8512.7957 -7000.9308 -1011.6245 491.7824 -153.1877 57.8651 19.3172 43.7508 66.4249 -2758.5192 -1698.4527 -1195.2396 219.3684 -67.1289 79.4511</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>
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                                 z3="-0.226393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.424956"
                                 y3="4.020455"
                                 z3="0.199657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="3.164817"
                                 y3="-4.369539"
                                 z3="-0.342649">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-5.864431"
                                 y3="-0.379983"
                                 z3="-0.55201">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="1.058258"
                                 z3="-2.110133">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="1.570459"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="2.87812"
                                 z3="-0.03062">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.3399"
                                 y3="2.292568"
                                 z3="0.509495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.719125"
                                 y3="-0.868072"
                                 z3="-0.576149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.461213"
                                 y3="2.205457"
                                 z3="1.570364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.573436"
                                 y3="-2.029424"
                                 z3="0.11247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.720482"
                                 y3="3.041062"
                                 z3="1.226433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.115625"
                                 y3="-3.329811"
                                 z3="-0.508037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.855276"
                                 y3="-3.919207"
                                 z3="0.151923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.539267"
                                 y3="2.54187"
                                 z3="0.009464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.396827"
                                 y3="-3.032759"
                                 z3="-0.019044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.221372"
                                 y3="1.182674"
                                 z3="0.268217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.668881"
                                 y3="-3.655424"
                                 z3="0.598561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.900136"
                                 y3="-2.726582"
                                 z3="0.499835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.998809"
                                 y3="0.666755"
                                 z3="-0.925186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.189913"
                                 y3="-3.346921"
                                 z3="1.07788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.645249"
                                 y3="1.53207"
                                 z3="-1.134968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="3.419263"
                                 y3="0.312269"
                                 z3="1.079676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.295239"
                                 y3="0.988727"
                                 z3="-1.784945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.897411"
                                 y3="2.665896"
                                 z3="0.716434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.834782"
                                 y3="3.266371"
                                 z3="-0.965294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.627772"
                                 y3="0.40035"
                                 z3="1.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="1.263761"
                                 y3="1.796942"
                                 z3="1.903243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-0.713014"
                                 y3="1.928112"
                                 z3="-0.469784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.046808"
                                 y3="3.349974"
                                 z3="0.368241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.480323"
                                 y3="-0.855204"
                                 z3="-1.654038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.056566"
                                 y3="2.563685"
                                 z3="2.538948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.736827"
                                 y3="1.141789"
                                 z3="1.732907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.386772"
                                 y3="0.682691"
                                 z3="-0.696427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.815435"
                                 y3="-2.073295"
                                 z3="1.185375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.385582"
                                 y3="3.077116"
                                 z3="2.114065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.403722"
                                 y3="4.085723"
                                 z3="1.033232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.920534"
                                 y3="-3.166406"
                                 z3="-1.592187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.679286"
                                 y3="-4.917442"
                                 z3="-0.294508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.065857"
                                 y3="-4.082559"
                                 z3="1.227242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.317231"
                                 y3="3.290033"
                                 z3="-0.23569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.899516"
                                 y3="2.466563"
                                 z3="-0.888768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.574543"
                                 y3="-2.84112"
                                 z3="-1.098463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.213737"
                                 y3="-2.041457"
                                 z3="0.445062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.479919"
                                 y3="-3.901092"
                                 z3="1.664439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.892774"
                                 y3="-4.617898"
                                 z3="0.093285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.906483"
                                 y3="1.235267"
                                 z3="1.135189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.473339"
                                 y3="0.405493"
                                 z3="0.523537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.033562"
                                 y3="-3.97702"
                                 z3="-0.616467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.066339"
                                 y3="-2.452856"
                                 z3="-0.562757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.676324"
                                 y3="-1.778941"
                                 z3="1.034415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.451901"
                                 y3="-4.280901"
                                 z3="0.545241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.065217"
                                 y3="-3.597864"
                                 z3="2.14834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.041415"
                                 y3="-2.64862"
                                 z3="0.984811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.339577"
                                 y3="-0.711477"
                                 z3="-1.362408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a53" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a59" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 34 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23-24H,2-11,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,22,14,16,20,12,19,18,10,21,15,13,9,17,6,7,11,8,24,3,2,1,4,5/CRV:12.3,13.3,18.3,20.3,22.1,25.1/rA:59OO1OOO1CCCCCC3CC3CC3CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s8;s6;s2s6s9;s10;s7;s12;s13;s14;s3s15;s17;s16;s18;s19;s20;s22;s4s5s21;s23;s6;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s21;s21;s3;s23;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1994217 0.1147313 0.0781870</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= 307 307 307 307 307 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 23871 NPrTT= 118968 LenC2= 19622 LenP2D= 58224.</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= 318 RedAO= T EigKep= 1.33D-03 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 306 306 306 306 306 MxSgAt= 59 MxSgA2= 59.</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">-1156.41697201057</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.65963161168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242659601115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.91019369440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250562082719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.11957688635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.790616808050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.90485221073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.785275324381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.10831772430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203465513567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.10902715198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000709427680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.10951039743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000483245450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.10957563253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065235102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.10958337949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007746954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.10977809490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194715417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.10978545968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007364780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.10978361423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001845457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.10978578410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002169875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.10978584486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.10978584633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.10978584654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.10978584656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1157.10978585</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">1.153009524949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.250697849517e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.665547889413e+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">IVT=      325856 IEndB=      325856 NGot=   939524096 MDV=   939316323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316323 LenY=   939214758</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">Fock matrices will be formed incrementally for  20 cycles.</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">4.09872093e-01 -1.02839398e-01 -4.35915265e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013561139 -0.030390118 0.013369246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018540076 0.044873983 0.011073080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011436715 -0.031513913 0.008832249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006082690 -0.029600845 0.011486148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006539015 0.024659194 -0.037075112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014747380 -0.006417942 0.010957142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000886732 -0.012421955 -0.014318259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000891729 0.009895715 0.008025246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007116312 -0.003653863 -0.015135643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010399972 0.005446636 -0.004888848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004452326 -0.004157667 -0.008611861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004194198 -0.001722827 0.007417571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004101425 0.006309094 0.004466333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001926823 0.002449960 -0.002737755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007647544 -0.005560329 -0.002386863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000884346 0.000347855 0.002149571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014945547 0.008035914 0.007422407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000269584 0.000584207 0.001973267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002308993 0.004229283 0.000159492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001635341 -0.002076449 0.000637021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002331447 0.004790968 -0.006167032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003871528 0.001082296 -0.004695605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002977732 -0.004262163 0.000072805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013624192 0.004937776 0.029548658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005726287 0.003044676 0.000887672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005008387 -0.001509147 -0.006672125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002474650 0.000706402 0.004368458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007245824 0.000964289 -0.010178203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004748265 -0.001298415 0.005486386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003519545 0.010021032 -0.000409844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000347903 -0.008232041 0.000188888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003801019 0.001865941 0.005391827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003094515 -0.002560438 -0.007663983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004282043 0.005767570 -0.001485388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002302212 0.002385672 -0.009821449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003385882 0.001768384 0.006427211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001582115 -0.009023793 0.001850664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015656198 0.003681692 -0.003842043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001983689 -0.003696828 0.007609974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005835282 0.000362384 0.006269331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001900591 0.007004643 -0.000452135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007182439 0.008843470 -0.009384340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000521274 -0.004830416 -0.004926378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004544189 0.000180176 0.006065185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004331568 0.003322111 -0.002314937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003023557 -0.000284233 -0.005094019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002861077 0.003431735 -0.007663699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003806546 0.007361961 0.002100117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001708641 -0.002453025 0.007652162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002492606 -0.007751094 -0.002341219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002544958 -0.004753111 0.006636583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002583367 -0.007339676 0.004688165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015491675 0.003847509 -0.005213365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001452117 0.003030040 -0.007248029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002509285 0.008220359 0.002414931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002151098 -0.006667973 -0.002193897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001162119 -0.002212250 0.007066066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007312814 0.002619539 0.000991354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005519854 -0.001681955 -0.010763181</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044873983</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009016671</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13444935919</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13458206775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132708557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13458456041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002492659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13477135921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186798801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13477181964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000460429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13477091519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000904449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13477651817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005602986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13477678798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13477679078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13477679112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13477679110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13477679114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1157.13477679</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.151308012860e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.179200408705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.630827498322e+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">IVT=      325856 IEndB=      325856 NGot=   939524096 MDV=   939316323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316323 LenY=   939214758</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="318">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
                     <array dataType="xsd:string" dictRef="x:label" size="318">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="318">-18.811315 -18.773327 -18.768836 -18.767370 -18.752674 -10.039160 -9.998888 -9.969959 -9.949723 -9.923073 -9.921480 -9.916396 -9.915453 -9.913085 -9.904984 -9.901085 -9.896830 -9.893547 -9.891671 -9.888626 -9.888569 -9.887750 -9.887495 -9.885871 -9.875295 -1.016473 -0.963381 -0.942073 -0.936666 -0.917801 -0.785166 -0.739281 -0.732792 -0.716228 -0.715327 -0.688519 -0.680639 -0.652107 -0.636123 -0.618494 -0.596349 -0.571289 -0.555805 -0.543265 -0.534219 -0.520655 -0.512408 -0.507707 -0.497426 -0.484399 -0.470146 -0.451075 -0.449292 -0.438208 -0.435556 -0.427185 -0.418022 -0.413822 -0.410281 -0.400471 -0.392164 -0.386484 -0.384876 -0.378252 -0.375913 -0.368316 -0.364290 -0.358261 -0.349995 -0.347690 -0.344852 -0.344012 -0.339712 -0.334805 -0.330955 -0.321047 -0.317538 -0.311160 -0.308307 -0.306167 -0.300716 -0.296456 -0.289924 -0.285276 -0.283694 -0.280994 -0.278404 -0.277607 -0.276155 -0.272617 -0.270142 -0.264855 -0.238552 -0.234455 -0.233900 -0.212702 -0.203195 -0.077122 -0.052515 -0.037139 0.024028 0.032800 0.055392 0.059441 0.070655 0.076560 0.078169 0.087095 0.091521 0.094907 0.102367 0.105790 0.112494 0.114584 0.118533 0.121600 0.124002 0.126111 0.127385 0.132079 0.135430 0.138666 0.142388 0.148698 0.152753 0.155528 0.158144 0.158919 0.163944 0.164873 0.167514 0.171057 0.174567 0.181197 0.182118 0.184926 0.190255 0.193322 0.196155 0.200374 0.203981 0.205308 0.216879 0.217524 0.220026 0.225447 0.228653 0.230281 0.235817 0.237471 0.241169 0.242945 0.247659 0.249804 0.255226 0.269083 0.276080 0.277773 0.280675 0.283903 0.290623 0.297516 0.298802 0.304500 0.307369 0.313415 0.320818 0.321823 0.325794 0.331317 0.336494 0.340877 0.344650 0.351033 0.353569 0.369478 0.371262 0.376373 0.378372 0.384672 0.385549 0.394366 0.399205 0.402528 0.412601 0.419018 0.427012 0.430625 0.431150 0.438432 0.447195 0.452196 0.463904 0.468162 0.470866 0.474921 0.485364 0.492917 0.493681 0.499032 0.508468 0.510208 0.518030 0.529218 0.532665 0.543024 0.544129 0.552586 0.559947 0.561206 0.580617 0.596958 0.608154 0.618899 0.620111 0.632733 0.642392 0.655932 0.661054 0.682117 0.683310 0.700504 0.717715 0.752634 0.765570 0.779603 0.792012 0.800708 0.808791 0.814712 0.820716 0.833372 0.841592 0.849286 0.860326 0.865614 0.880467 0.890187 0.899737 0.903380 0.916100 0.923560 0.926285 0.939105 0.950020 0.955441 0.966923 0.986546 0.993310 1.003294 1.006070 1.009904 1.029835 1.035211 1.040664 1.050868 1.069638 1.077161 1.094220 1.100578 1.105928 1.108560 1.118080 1.132456 1.141140 1.153160 1.156337 1.166469 1.170999 1.201228 1.203812 1.211839 1.222177 1.237402 1.252769 1.288595 1.297202 1.325773 1.326361 1.339834 1.355193 1.377219 1.403192 1.422075 1.434474 1.467594 1.510547 1.558364 1.571320 1.686762 1.709861 1.723011 1.728240 22.374783 22.391508 22.463094 22.503973 22.514672 22.538610 22.572019 22.577053 22.617860 22.625398 22.644725 22.652677 22.655134 22.669259 22.673863 22.684747 22.691663 22.696388 22.703345 22.749859 41.453466 41.509429 41.521403 41.528523 41.543292</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="318">29.116120 29.118147 29.117213 29.116624 29.118408 15.957990 15.956202 15.959932 15.959868 15.956047 15.956025 15.955706 15.954183 15.955251 15.954837 15.957272 15.958248 15.958391 15.958193 15.958020 15.958832 15.957579 15.956854 15.958134 15.957476 2.510474 2.650817 2.527093 2.859001 2.514504 1.466267 1.354487 1.470981 1.417963 1.440634 1.445602 1.474965 1.501945 1.564779 1.552578 1.599124 1.563317 1.623537 1.434403 1.446285 1.192080 1.230123 1.302171 1.335365 1.467556 1.421801 1.507968 1.488972 1.409490 1.050164 1.052384 1.315839 1.874951 1.142159 1.267576 1.397420 1.130724 1.153132 1.402951 1.474992 1.308837 1.322018 1.292889 1.274963 1.396947 1.635643 1.450575 1.579536 1.396126 1.704981 1.394524 1.380083 1.207003 1.297477 1.282543 1.315737 1.410502 1.753895 1.534625 1.120100 1.398213 1.464502 1.608200 1.674244 1.069819 1.350753 1.748617 2.189009 2.429786 1.557368 2.090036 2.246331 1.964888 2.254907 1.566438 1.457375 1.481927 1.096859 1.273657 1.299796 1.147263 1.019260 1.177490 1.041163 1.105178 1.085112 1.213118 1.267912 1.242434 1.149139 1.178154 1.153161 1.508334 1.326289 1.388800 1.292511 1.997177 1.369148 1.251246 1.265438 1.357515 1.426122 1.324891 1.321946 1.338217 1.291843 1.248234 1.398821 1.311515 1.270415 1.578273 1.305884 1.330101 1.362431 1.529453 1.331688 1.345477 1.410578 1.434140 1.471593 1.687862 1.453857 1.510810 1.544797 1.468677 1.472189 1.469886 1.417827 1.605891 1.607473 1.667291 1.558117 1.704189 1.412053 1.377072 1.699919 1.605448 1.471991 1.507963 1.225651 1.501912 1.492298 1.582731 1.670663 1.537730 1.491676 1.649317 1.935470 1.455432 1.715793 1.772152 1.950578 1.737591 1.684562 1.652555 1.696922 1.635257 1.939617 2.209643 2.134044 2.209323 2.225594 2.016804 2.117068 2.276980 1.957660 2.102678 2.049802 1.995925 2.149465 2.406964 2.409462 3.066463 2.519232 2.489291 2.024189 2.270399 2.093007 2.270673 2.216737 2.004646 2.018005 2.130388 1.833620 2.008984 1.990754 2.162322 2.505256 2.175623 1.999463 1.860927 1.986592 1.886206 2.404028 2.522039 2.278924 2.340543 2.286620 2.388987 2.629659 2.473357 2.593318 2.635061 2.654938 2.587818 2.714976 2.763296 2.650031 2.973354 2.797673 2.748141 2.761011 2.955812 2.914130 2.970127 3.044216 2.869936 2.769557 2.956090 2.926674 2.811718 2.991926 2.885916 2.886259 3.032956 2.730488 2.963885 2.967570 2.898084 2.916257 2.909106 2.950299 2.587231 2.625898 2.718468 2.638556 2.629888 2.681961 2.655269 2.651775 2.713845 2.655111 2.687869 2.787849 2.643011 2.855011 2.718749 2.799521 2.720819 2.710343 2.798441 2.810535 2.769902 2.779381 2.804874 2.963898 2.987244 2.903177 2.844592 2.953379 2.977010 2.927287 3.334491 4.562987 5.059299 5.152385 4.839190 4.764026 57.408119 57.409555 57.411150 57.411530 57.413014 57.409488 57.414414 57.411970 57.408805 57.407368 57.397381 57.385371 57.385787 57.387086 57.376486 57.382711 57.378747 57.378035 57.376844 57.399544 105.854899 105.847336 105.848729 105.842213 105.843850</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.151308012860D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20174.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T06:10:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="318">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="318">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="318">1.13227 0.85950 0.94337 0.89958 0.96772 1.23426 1.26831 0.19088 0.44455 0.46575 1.13247 0.85919 0.97591 0.83701 1.31755 1.12190 0.95648 0.39927 0.22723 0.32913 1.13230 0.85949 0.94388 0.90689 1.00426 1.17227 1.28645 0.21892 0.42139 0.47427 1.13229 0.85943 0.95125 0.87023 1.20449 1.10691 1.16623 0.43195 0.30908 0.36801 1.13248 0.85921 0.97523 0.83806 1.08515 1.18893 1.12555 0.38236 0.36139 0.26806 1.17424 0.81393 0.72489 0.58345 0.89776 0.85851 0.90921 0.03923 0.00211 0.18152 1.17424 0.81394 0.72334 0.61044 0.86034 0.88618 0.91504 0.05336 0.07010 0.12995 1.17437 0.81402 0.73995 0.55370 0.79543 0.85308 0.92670 0.05535 0.07083 0.17670 1.17417 0.81408 0.72728 0.61242 0.89648 0.90107 0.92951 0.15879 0.11055 0.23012 1.17424 0.81410 0.72460 0.64010 0.87611 0.92183 0.88570 0.09348 0.17354 0.13798 1.17465 0.81372 0.79622 0.36458 0.92323 0.88645 0.65415 0.09099 0.07057 0.16409 1.17423 0.81418 0.72312 0.61590 0.86989 0.92481 0.89041 0.05644 0.21228 0.13598 1.17442 0.81397 0.75808 0.45312 0.77306 0.91893 0.91210 0.24678 0.03676 0.13908 1.17425 0.81421 0.72309 0.61854 0.87602 0.90671 0.89409 0.08128 0.16094 0.15822 1.17443 0.81396 0.75818 0.48829 0.76821 0.91696 0.91873 0.23511 0.03818 0.14408 1.17426 0.81420 0.72282 0.62738 0.88481 0.90592 0.88275 0.11530 0.17593 0.12007 1.17438 0.81402 0.74558 0.56236 0.80735 0.82986 0.93999 0.04798 0.09389 0.18294 1.17426 0.81416 0.72586 0.61664 0.86625 0.89222 0.92011 0.07283 0.15208 0.18861 1.17424 0.81426 0.72332 0.61247 0.91626 0.86148 0.90312 0.17267 0.08598 0.12446 1.17425 0.81419 0.72432 0.60928 0.87208 0.89358 0.91071 0.05552 0.14691 0.17430 1.17419 0.81417 0.72837 0.62214 0.91716 0.91597 0.87607 0.19878 0.10905 0.14544 1.17427 0.81420 0.72566 0.59947 0.87190 0.89146 0.90900 0.04857 0.14406 0.17590 1.17426 0.81423 0.72605 0.59271 0.86961 0.89098 0.91460 0.05788 0.13776 0.17496 1.17461 0.81395 0.81084 0.20476 0.75934 0.78937 0.90640 0.16574 0.07415 0.14075 1.17422 0.81433 0.72677 0.67140 0.89924 0.91361 0.91020 0.17876 0.21121 0.20499 0.51426 0.21692 0.51553 0.22385 0.52501 0.25788 0.50627 0.21494 0.51280 0.24469 0.51762 0.26729 0.51716 0.26447 0.52172 0.27711 0.51565 0.22031 0.52234 0.22280 0.51911 0.27180 0.52119 0.28636 0.49944 0.15657 0.51874 0.21130 0.51978 0.28172 0.51839 0.26741 0.52533 0.27528 0.51658 0.26225 0.51515 0.27064 0.51697 0.26107 0.51784 0.25144 0.51905 0.29097 0.51977 0.27172 0.51877 0.28747 0.51870 0.29099 0.51155 0.23628 0.51331 0.22848 0.49779 0.15842 0.51836 0.27528 0.52004 0.29642 0.51569 0.27382 0.51575 0.27446 0.51537 0.26082 0.47855 0.14493</matrix>
                  </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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.406196 -0.156139 -0.420108 -0.399870 -0.216433 -0.184846 -0.236923 -0.160143 -0.554480 -0.441665 0.061339 -0.417244 -0.226286 -0.407367 -0.256136 -0.423453 -0.198348 -0.423015 -0.388264 -0.375144 -0.501336 -0.354497 -0.353049 0.160085 -0.704713 0.268825 0.260613 0.217101 0.278785 0.242518 0.215086 0.218363 0.201171 0.264038 0.254860 0.209097 0.192456 0.343996 0.269962 0.198501 0.214200 0.199386 0.221170 0.214207 0.221963 0.230718 0.189977 0.208510 0.193764 0.190307 0.252167 0.258203 0.343784 0.206355 0.183536 0.210493 0.209792 0.223811 0.376518</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                  <atom elementType="H"
                        id="a31"
                        x3="0.62777167"
                        y3="0.40035041"
                        z3="1.00019115"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.26376069"
                        y3="1.79694238"
                        z3="1.90324311"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.71301431"
                        y3="1.92811176"
                        z3="-0.469784"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.04680757"
                        y3="3.34997438"
                        z3="0.36824146"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.48032345"
                        y3="-0.85520409"
                        z3="-1.65403847"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.05656565"
                        y3="2.563685"
                        z3="2.53894766"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.73682745"
                        y3="1.14178884"
                        z3="1.73290738"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.38677221"
                        y3="0.68269051"
                        z3="-0.6964275"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.81543467"
                        y3="-2.07329505"
                        z3="1.18537456"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.38558169"
                        y3="3.0771158"
                        z3="2.11406459"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.40372218"
                        y3="4.08572283"
                        z3="1.03323164"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.92053413"
                        y3="-3.16640648"
                        z3="-1.59218727"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.67928598"
                        y3="-4.91744229"
                        z3="-0.2945077"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.06585745"
                        y3="-4.08255854"
                        z3="1.22724192"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.31723113"
                        y3="3.2900327"
                        z3="-0.23568998"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.89951592"
                        y3="2.46656256"
                        z3="-0.88876804"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.57454286"
                        y3="-2.84111976"
                        z3="-1.09846256"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.2137366"
                        y3="-2.04145708"
                        z3="0.44506247"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.47991882"
                        y3="-3.90109156"
                        z3="1.66443925"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.89277375"
                        y3="-4.61789822"
                        z3="0.09328517"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.90648331"
                        y3="1.23526658"
                        z3="1.13518881"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.47333908"
                        y3="0.40549329"
                        z3="0.52353657"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.03356156"
                        y3="-3.97701961"
                        z3="-0.61646677"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.06633948"
                        y3="-2.45285632"
                        z3="-0.56275721"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.67632442"
                        y3="-1.77894079"
                        z3="1.03441483"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.45190127"
                        y3="-4.28090122"
                        z3="0.54524137"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.06521679"
                        y3="-3.59786438"
                        z3="2.14834024"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.0414147"
                        y3="-2.64861979"
                        z3="0.98481122"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.33957665"
                        y3="-0.7114773"
                        z3="-1.3624085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a53" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23-24H,2-11,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,22,14,16,20,12,19,18,10,21,15,13,9,17,6,7,11,8,24,3,2,1,4,5/CRV:12.3,13.3,18.3,20.3,22.1,25.1/rA:59OO1OOO1CCCCCC3CC3CC3CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s8;s6;s2s6s9;s10;s7;s12;s13;s14;s3s15;s17;s16;s18;s19;s20;s22;s4s5s21;s23;s6;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s21;s21;s3;s23;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000012943</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H34O5)]</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="5.5869"
                        y3="0.33625"
                        z3="-0.22639"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.42496"
                        y3="4.02046"
                        z3="0.19966"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.16482"
                        y3="-4.36954"
                        z3="-0.34265"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.86443"
                        y3="-0.37998"
                        z3="-0.55201"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.92165"
                        y3="1.05826"
                        z3="-2.11013"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.07343"
                        y3="1.57046"
                        z3="-0.10579"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.15679"
                        y3="0.44861"
                        z3="0.01044"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.4017"
                        y3="1.07086"
                        z3="-0.68028"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.37456"
                        y3="2.55674"
                        z3="-0.25582"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.90737"
                        y3="1.46997"
                        z3="0.9052"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.88788"
                        y3="2.87812"
                        z3="-0.03062"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.3399"
                        y3="2.29257"
                        z3="0.5095"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.71913"
                        y3="-0.86807"
                        z3="-0.57615"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.46121"
                        y3="2.20546"
                        z3="1.57036"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.57344"
                        y3="-2.02942"
                        z3="0.11247"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.72048"
                        y3="3.04106"
                        z3="1.22643"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.11563"
                        y3="-3.32981"
                        z3="-0.50804"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.85528"
                        y3="-3.91921"
                        z3="0.15192"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.53927"
                        y3="2.54187"
                        z3="0.00946"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.39683"
                        y3="-3.03276"
                        z3="-0.01904"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.22137"
                        y3="1.18267"
                        z3="0.26822"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.66888"
                        y3="-3.65542"
                        z3="0.59856"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.90014"
                        y3="-2.72658"
                        z3="0.49984"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.99881"
                        y3="0.66676"
                        z3="-0.92519"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.18991"
                        y3="-3.34692"
                        z3="1.07788"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.64525"
                        y3="1.53207"
                        z3="-1.13497"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.41926"
                        y3="0.31227"
                        z3="1.07968"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.29524"
                        y3="0.98873"
                        z3="-1.78495"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.89741"
                        y3="2.6659"
                        z3="0.71643"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.83478"
                        y3="3.26637"
                        z3="-0.96529"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.62777"
                        y3="0.40035"
                        z3="1.00019"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.26376"
                        y3="1.79694"
                        z3="1.90324"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.71301"
                        y3="1.92811"
                        z3="-0.46978"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.04681"
                        y3="3.34997"
                        z3="0.36824"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.48032"
                        y3="-0.8552"
                        z3="-1.65404"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.05657"
                        y3="2.56369"
                        z3="2.53895"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.73683"
                        y3="1.14179"
                        z3="1.73291"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.38677"
                        y3="0.68269"
                        z3="-0.69643"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.81544"
                        y3="-2.07329"
                        z3="1.18538"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.38558"
                        y3="3.07712"
                        z3="2.11407"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.40372"
                        y3="4.08572"
                        z3="1.03323"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.92053"
                        y3="-3.16641"
                        z3="-1.59219"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.67929"
                        y3="-4.91744"
                        z3="-0.29451"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.06586"
                        y3="-4.08256"
                        z3="1.22724"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.31723"
                        y3="3.29003"
                        z3="-0.23569"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.89952"
                        y3="2.46656"
                        z3="-0.88877"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.57454"
                        y3="-2.84112"
                        z3="-1.09846"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.21374"
                        y3="-2.04146"
                        z3="0.44506"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.47992"
                        y3="-3.90109"
                        z3="1.66444"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.89277"
                        y3="-4.6179"
                        z3="0.09329"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.90648"
                        y3="1.23527"
                        z3="1.13519"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.47334"
                        y3="0.40549"
                        z3="0.52354"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.03356"
                        y3="-3.97702"
                        z3="-0.61647"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.06634"
                        y3="-2.45286"
                        z3="-0.56276"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.67632"
                        y3="-1.77894"
                        z3="1.03442"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.4519"
                        y3="-4.2809"
                        z3="0.54524"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.06522"
                        y3="-3.59786"
                        z3="2.14834"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.04141"
                        y3="-2.64862"
                        z3="0.98481"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.33958"
                        y3="-0.71148"
                        z3="-1.36241"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a53" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
               </bondArray>
               <formula concise="C 20 H 34 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2109999999998</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/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23-24H,2-11,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,22,14,16,20,12,19,18,10,21,15,13,9,17,6,7,11,8,24,3,2,1,4,5/CRV:12.3,13.3,18.3,20.3,22.1,25.1/rA:59OO1OOO1CCCCCC3CC3CC3CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s8;s6;s2s6s9;s10;s7;s12;s13;s14;s3s15;s17;s16;s18;s19;s20;s22;s4s5s21;s23;s6;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s21;s21;s3;s23;s23;s25;s25;s25;s4;/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-32281.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=000012943-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000012943</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="59">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000318 0.000064 0.063461 0.022463</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">-1.888514e-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">2239.9300842382</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">736</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">97</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">97</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H34O5</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="5.674448"
                                 y3="-0.061541"
                                 z3="0.172402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.732321"
                                 y3="-3.934958"
                                 z3="-0.133045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.976653"
                                 y3="4.492506"
                                 z3="0.256378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.791615"
                                 y3="-0.024895"
                                 z3="0.70165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.736595"
                                 y3="-1.376551"
                                 z3="2.265326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.239829"
                                 y3="-1.505324"
                                 z3="0.138395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.251639"
                                 y3="-0.322998"
                                 z3="-0.016752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.543752"
                                 y3="-0.857504"
                                 z3="0.660614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.598325"
                                 y3="-2.349602"
                                 z3="0.261372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.052022"
                                 y3="-1.492506"
                                 z3="-0.851989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.129847"
                                 y3="-2.763129"
                                 z3="0.069548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.136365"
                                 y3="-2.381024"
                                 z3="-0.419317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.746219"
                                 y3="0.975335"
                                 z3="0.556115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.279592"
                                 y3="-2.379767"
                                 z3="-1.460184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.51883"
                                 y3="2.113584"
                                 z3="-0.148756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.480098"
                                 y3="-3.282894"
                                 z3="-1.078832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.994889"
                                 y3="3.395049"
                                 z3="0.458665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.689879"
                                 y3="3.896384"
                                 z3="-0.187111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.305584"
                                 y3="-2.812108"
                                 z3="0.144911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.503502"
                                 y3="2.939889"
                                 z3="0.022038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.072561"
                                 y3="-1.500854"
                                 z3="-0.123402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.821437"
                                 y3="3.474477"
                                 z3="-0.581725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.992751"
                                 y3="2.475641"
                                 z3="-0.444486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.858204"
                                 y3="-1.011318"
                                 z3="1.075728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.327532"
                                 y3="3.007546"
                                 z3="-1.00833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.828501"
                                 y3="-1.474429"
                                 z3="1.174677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.486373"
                                 y3="-0.190106"
                                 z3="-1.092846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.452238"
                                 y3="-0.762402"
                                 z3="1.765574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.109397"
                                 y3="-2.444473"
                                 z3="-0.718613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.11288"
                                 y3="-3.017859"
                                 z3="0.973699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.707065"
                                 y3="-0.443339"
                                 z3="-0.959377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.40958"
                                 y3="-1.815164"
                                 z3="-1.851016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.513196"
                                 y3="-2.022286"
                                 z3="0.56065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.222152"
                                 y3="-3.416381"
                                 z3="-0.266134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.527846"
                                 y3="0.967242"
                                 z3="1.638374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.871474"
                                 y3="-2.730217"
                                 z3="-2.430156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.621421"
                                 y3="-1.337492"
                                 z3="-1.635082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.501915"
                                 y3="-0.351242"
                                 z3="0.63296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.738621"
                                 y3="2.152898"
                                 z3="-1.226605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.157529"
                                 y3="-3.37426"
                                 z3="-1.953068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.0978"
                                 y3="-4.303201"
                                 z3="-0.874375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.829291"
                                 y3="3.239433"
                                 z3="1.54885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.462248"
                                 y3="4.890045"
                                 z3="0.245981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.871097"
                                 y3="4.053028"
                                 z3="-1.268758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.032737"
                                 y3="-3.600959"
                                 z3="0.41701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.65562"
                                 y3="-2.682893"
                                 z3="1.029572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.650148"
                                 y3="2.757048"
                                 z3="1.107634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.269515"
                                 y3="1.95326"
                                 z3="-0.428971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.66657"
                                 y3="3.712152"
                                 z3="-1.65489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.093683"
                                 y3="4.430623"
                                 z3="-0.088314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.768603"
                                 y3="-1.609557"
                                 z3="-0.976334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.377203"
                                 y3="-0.685008"
                                 z3="-0.40558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.872134"
                                 y3="4.157466"
                                 z3="0.520248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.123278"
                                 y3="2.211263"
                                 z3="0.625429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.721999"
                                 y3="1.533777"
                                 z3="-0.967436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.635599"
                                 y3="3.933461"
                                 z3="-0.486376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.237202"
                                 y3="3.246567"
                                 z3="-2.084952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.13378"
                                 y3="2.261385"
                                 z3="-0.887709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.271305"
                                 y3="0.291872"
                                 z3="1.515255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a53" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a59" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 34 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23-24H,2-11,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,22,14,16,20,12,19,18,10,21,15,13,9,17,6,7,11,8,24,3,2,1,4,5/CRV:12.3,13.3,18.3,20.3,22.1,25.1/rA:59OO1OOO1CCCCCC3CC3CC3CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s8;s6;s2s6s9;s10;s7;s12;s13;s14;s3s15;s17;s16;s18;s19;s20;s22;s4s5s21;s23;s6;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s21;s21;s3;s23;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1994217 0.1147313 0.0781870</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= 23871 NPrTT= 118968 LenC2= 19622 LenP2D= 58224.</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= 318 RedAO= T EigKep= 1.33D-03 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 306 306 306 306 306 MxSgAt= 59 MxSgA2= 59.</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">-1156.47733748270</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.70096775323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223630270536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.89554396449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194576211262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.35316408046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.542379884035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.97717860041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.624014519956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.12711252064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149933920228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13352639912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006413878480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13432213092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000795731798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13438556777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063436848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13440873713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023169366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13477445706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000365719927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13477967518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005218114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13477667651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002998667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13478065574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003979231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13478079155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13478079538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13478079563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13478079567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.13478079574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</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">-1157.13478080</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.151307939508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.179200198071e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.630827393529e+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">IVT=      326392 IEndB=      326392 NGot=   939524096 MDV=   939315787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939315787 LenY=   939214222</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">Fock matrices will be formed incrementally for  20 cycles.</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</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= 939523184 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 3.00D+02 6.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 9.28D+01 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.78D-01 5.36D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 6.82D-05 8.85D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 3.54D-09 4.02D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 3.08D-13 3.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 6.35D-16 1.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.44D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 795 with 180 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 232.77 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">259.845 -10.784 256.014 5.705 -3.589 182.437</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">347.312 -11.973 417.553 7.622 -26.772 347.552</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">PT10377.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T06:54:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-18.81133 -18.77333 -18.76884 -18.76736 -18.75267 -10.03917 -9.99888 -9.96996 -9.94973 -9.92307 -9.92148 -9.91640 -9.91545 -9.91309 -9.90499 -9.90109 -9.89683 -9.89355 -9.89168 -9.88863 -9.88856 -9.88776 -9.88750 -9.88587 -9.87529 -1.01648 -0.96337 -0.94207 -0.93667 -0.91780 -0.78516 -0.73928 -0.73280 -0.71623 -0.71533 -0.68852 -0.68064 -0.65211 -0.63612 -0.61849 -0.59635 -0.57129 -0.55581 -0.54326 -0.53422 -0.52065 -0.51241 -0.50771 -0.49743 -0.48439 -0.47014 -0.45107 -0.44929 -0.43821 -0.43556 -0.42718 -0.41802 -0.41382 -0.41028 -0.40047 -0.39217 -0.38648 -0.38488 -0.37825 -0.37591 -0.36832 -0.36429 -0.35826 -0.35000 -0.34769 -0.34485 -0.34402 -0.33971 -0.33481 -0.33096 -0.32104 -0.31754 -0.31116 -0.30831 -0.30617 -0.30071 -0.29645 -0.28992 -0.28528 -0.28370 -0.28100 -0.27841 -0.27761 -0.27616 -0.27262 -0.27014 -0.26486 -0.23855 -0.23446 -0.23390 -0.21270 -0.20319</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.07712 -0.05252 -0.03714 0.02403 0.03280 0.05539 0.05944 0.07066 0.07656 0.07817 0.08710 0.09151 0.09490 0.10237 0.10579 0.11249 0.11459 0.11854 0.12160 0.12400 0.12611 0.12738 0.13208 0.13542 0.13865 0.14239 0.14870 0.15275 0.15553 0.15815 0.15892 0.16395 0.16487 0.16751 0.17106 0.17457 0.18119 0.18212 0.18492 0.19026 0.19332 0.19615 0.20037 0.20398 0.20530 0.21688 0.21752 0.22003 0.22544 0.22865 0.23028 0.23582 0.23747 0.24117 0.24295 0.24765 0.24980 0.25522 0.26908 0.27608 0.27777 0.28066 0.28390 0.29060 0.29751 0.29878 0.30450 0.30737 0.31341 0.32080 0.32181 0.32579 0.33131 0.33648 0.34086 0.34463 0.35103 0.35357 0.36948 0.37126 0.37637 0.37837 0.38467 0.38555 0.39435 0.39919 0.40252 0.41260 0.41903 0.42701 0.43062 0.43114 0.43843 0.44719 0.45219 0.46390 0.46815 0.47086 0.47492 0.48536 0.49291 0.49368 0.49903 0.50846 0.51020 0.51803 0.52923 0.53266 0.54303 0.54412 0.55257 0.55993 0.56119 0.58061 0.59695 0.60815 0.61889 0.62009 0.63273 0.64239 0.65594 0.66105 0.68211 0.68331 0.70050 0.71770 0.75263 0.76557 0.77960 0.79201 0.80071 0.80879 0.81471 0.82071 0.83337 0.84160 0.84928 0.86033 0.86561 0.88047 0.89019 0.89973 0.90337 0.91610 0.92357 0.92629 0.93910 0.95002 0.95543 0.96692 0.98655 0.99331 1.00329 1.00607 1.00991 1.02983 1.03521 1.04067 1.05086 1.06965 1.07716 1.09421 1.10058 1.10593 1.10856 1.11808 1.13245 1.14114 1.15315 1.15634 1.16647 1.17100 1.20122 1.20381 1.21185 1.22218 1.23740 1.25277 1.28859 1.29721 1.32577 1.32636 1.33984 1.35519 1.37722 1.40319 1.42207 1.43446 1.46760 1.51054 1.55836 1.57131 1.68678 1.70984 1.72301 1.72824 22.37478 22.39151 22.46310 22.50397 22.51467 22.53861 22.57202 22.57705 22.61786 22.62540 22.64473 22.65268 22.65513 22.66926 22.67386 22.68475 22.69166 22.69639 22.70335 22.74986 41.45346 41.50943 41.52141 41.52852 41.54330</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.427640 -0.178446 -0.444795 -0.424945 -0.232856 -0.175088 -0.223435 -0.129024 -0.538236 -0.409576 0.087404 -0.406520 -0.199529 -0.388236 -0.264180 -0.400774 -0.157709 -0.409632 -0.383788 -0.363432 -0.484447 -0.350498 -0.337574 0.185570 -0.708289 0.241995 0.253651 0.202049 0.259900 0.246501 0.207214 0.205785 0.196418 0.248336 0.239786 0.203679 0.183088 0.341721 0.264287 0.193145 0.209174 0.185402 0.221665 0.210689 0.214868 0.227673 0.187311 0.195769 0.190920 0.190223 0.249843 0.258415 0.341451 0.191891 0.176261 0.206298 0.207385 0.238214 0.374667</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O O C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.085919 -0.178446 -0.103345 -0.050278 -0.232856 0.066907 0.030216 0.073025 -0.031835 0.003423 0.087404 0.038233 0.040257 -0.001468 0.000107 0.001545 0.027693 0.022722 0.058752 0.019647 0.023812 0.030645 0.030578 0.185570 -0.056391</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">5.24998223e-01 -7.15854508e-02 2.14247190e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.59844721e+02 -1.07835187e+01 2.56014403e+02 5.70511654e+00 -3.58870619e+00 1.82437110e+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">-5.9529 -1.2945 -0.0006 0.0003 0.0007 6.8987 12.0286 14.8521 18.4075</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="171">10.2861 14.1835 17.4201 26.0014 33.3463 41.7381 52.2642 52.8140 63.2481 71.3141 78.4591 81.9225 95.8696 106.0190 111.4438 119.1808 131.2350 141.9283 151.4312 179.1200 200.4268 210.3892 232.9111 246.8307 257.2561 262.4383 277.3189 279.7060 293.7173 306.9707 342.7751 355.4158 359.0061 402.3192 413.2834 423.2699 452.6320 465.5888 476.8702 489.7606 503.4132 511.3460 539.7439 544.0886 587.6085 613.1191 626.3650 642.3636 718.1743 729.4728 733.6970 755.7405 770.5783 807.0567 824.7158 833.4058 851.3139 866.0671 882.4745 889.3741 895.5226 932.0563 943.6556 966.9269 970.4859 980.4145 986.0918 996.4766 1002.4946 1016.6528 1019.4492 1037.6299 1040.4528 1047.6928 1058.2267 1068.0521 1073.9923 1081.4629 1093.3496 1104.4663 1109.4582 1110.6555 1115.2284 1129.7262 1139.9692 1151.2839 1162.7573 1171.3944 1181.1379 1190.3159 1205.4980 1221.3126 1225.7738 1229.8162 1240.4176 1245.8684 1249.3786 1255.1478 1263.8009 1269.1122 1276.3797 1278.8641 1283.4582 1285.1798 1288.5358 1295.6686 1298.8574 1300.8903 1303.5824 1313.7229 1317.4153 1334.4756 1337.3172 1348.1247 1350.3998 1356.6987 1360.9989 1367.8906 1371.9832 1385.1029 1388.8791 1427.4444 1439.2150 1459.9694 1462.9384 1463.9418 1465.2296 1469.0420 1470.9139 1478.8910 1480.6686 1483.8713 1485.6695 1487.7886 1654.2442 1667.9664 1678.4945 2923.6029 2932.3686 2945.3261 2948.7546 2952.1942 2953.5754 2961.4864 2962.0451 2965.5206 2971.2576 2972.0932 2986.3521 2987.1424 2987.8181 2990.3819 2994.3514 2999.2034 3000.2870 3005.1198 3014.0522 3024.7345 3027.2596 3037.3251 3048.9578 3051.2279 3052.2144 3064.9294 3065.9911 3070.2438 3077.0394 3090.5763 3508.2043 3548.8897 3564.5729</array>
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                        x3="-4.317231"
                        y3="3.290033"
                        z3="-0.23569"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.899516"
                        y3="2.466563"
                        z3="-0.888768"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.574543"
                        y3="-2.84112"
                        z3="-1.098463"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.213737"
                        y3="-2.041457"
                        z3="0.445062"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.479919"
                        y3="-3.901092"
                        z3="1.664439"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.892774"
                        y3="-4.617898"
                        z3="0.093285"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.906483"
                        y3="1.235267"
                        z3="1.135189"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.473339"
                        y3="0.405493"
                        z3="0.523537"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.033562"
                        y3="-3.97702"
                        z3="-0.616467"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.066339"
                        y3="-2.452856"
                        z3="-0.562757"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.676324"
                        y3="-1.778941"
                        z3="1.034415"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.451901"
                        y3="-4.280901"
                        z3="0.545241"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.065217"
                        y3="-3.597864"
                        z3="2.14834"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.041415"
                        y3="-2.64862"
                        z3="0.984811"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.339577"
                        y3="-0.711477"
                        z3="-1.362408"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a53" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23-24H,2-11,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,22,14,16,20,12,19,18,10,21,15,13,9,17,6,7,11,8,24,3,2,1,4,5/CRV:12.3,13.3,18.3,20.3,22.1,25.1/rA:59OO1OOO1CCCCCC3CC3CC3CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s8;s6;s2s6s9;s10;s7;s12;s13;s14;s3s15;s17;s16;s18;s19;s20;s22;s4s5s21;s23;s6;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s21;s21;s3;s23;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
