<?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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000122739</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-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="-0.4259"
                        y3="0.5260"
                        z3="-2.3172"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.0235"
                        y3="2.4852"
                        z3="0.0228"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.2480"
                        y3="-2.6120"
                        z3="0.3031"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.9773"
                        y3="-1.6444"
                        z3="-2.5104"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.6448"
                        y3="-0.8560"
                        z3="-0.1901"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.0957"
                        y3="-1.3192"
                        z3="1.7441"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.4828"
                        y3="-1.6285"
                        z3="0.9771"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1708"
                        y3="1.4052"
                        z3="-0.0241"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4628"
                        y3="0.6069"
                        z3="0.4355"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9135"
                        y3="-0.4456"
                        z3="-0.6402"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1386"
                        y3="0.5194"
                        z3="0.1769"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.6736"
                        y3="1.4579"
                        z3="0.9465"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3865"
                        y3="-0.2546"
                        z3="-1.0793"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0077"
                        y3="2.7288"
                        z3="0.7660"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5201"
                        y3="1.2445"
                        z3="-0.0151"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.1623"
                        y3="-0.5276"
                        z3="0.2102"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.4342"
                        y3="1.7158"
                        z3="-1.5140"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.9315"
                        y3="0.6049"
                        z3="1.2301"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.0978"
                        y3="-1.7560"
                        z3="0.1213"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.3227"
                        y3="3.4574"
                        z3="0.4895"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.5424"
                        y3="2.5828"
                        z3="0.7526"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.0587"
                        y3="-0.5899"
                        z3="-1.8851"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.4902"
                        y3="-1.8016"
                        z3="0.6572"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.6863"
                        y3="0.3630"
                        z3="0.5117"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.8428"
                        y3="1.4803"
                        z3="-1.5083"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.1229"
                        y3="-0.1079"
                        z3="1.5534"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.9969"
                        y3="-2.8314"
                        z3="1.3352"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.6068"
                        y3="-1.7808"
                        z3="0.1365"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.4396"
                        y3="-3.0226"
                        z3="-0.6858"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.1937"
                        y3="0.0556"
                        z3="1.3441"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.1082"
                        y3="-0.3291"
                        z3="-0.5165"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.3904"
                        y3="1.9643"
                        z3="1.8767"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.6659"
                        y3="-0.9854"
                        z3="-1.8536"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5881"
                        y3="0.7292"
                        z3="-1.5129"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.0547"
                        y3="2.5271"
                        z3="1.8426"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.8023"
                        y3="3.4298"
                        z3="0.5381"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.2299"
                        y3="-0.6804"
                        z3="0.0226"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.3875"
                        y3="2.2241"
                        z3="-1.6843"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.3103"
                        y3="2.3868"
                        z3="-1.9379"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.8145"
                        y3="1.2566"
                        z3="1.2211"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.8643"
                        y3="0.1876"
                        z3="2.2430"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.3386"
                        y3="3.8368"
                        z3="-0.5372"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.3777"
                        y3="4.3426"
                        z3="1.1351"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.4485"
                        y3="3.1480"
                        z3="0.4989"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.6015"
                        y3="2.3922"
                        z3="1.8322"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.6121"
                        y3="0.1859"
                        z3="1.5912"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.6497"
                        y3="0.8586"
                        z3="0.3326"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.9067"
                        y3="1.7049"
                        z3="-1.6539"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.6082"
                        y3="0.6009"
                        z3="-2.1178"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.3117"
                        y3="2.3330"
                        z3="-1.9308"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.1397"
                        y3="0.5855"
                        z3="2.4109"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.7145"
                        y3="3.0315"
                        z3="0.4344"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.0270"
                        y3="-2.8162"
                        z3="1.6743"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.4022"
                        y3="-3.7077"
                        z3="1.5688"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.5513"
                        y3="-2.7815"
                        z3="-1.7458"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.4585"
                        y3="-3.4636"
                        z3="-0.4926"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.2095"
                        y3="-3.7483"
                        z3="-0.4090"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
               </bondArray>
               <formula concise="C 22 H 28 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.2311999999997</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/C22H28O7/c1-12-14-7-15(25)17-21(11-29-19(27)22(17,8-14)18(12)26)6-4-5-20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,25,20,21,14,18,13,26,24,17,23,28,16,12,11,9,19,22,15,8,10,6,7,2,3,4,5,1/CRV:1.3,9.3,12.3,13.3,18.3,19.3,23.1,24.1,26.1,27.1/rA:57OOO1O1OO1O1CCCCCCCCCCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s2s9;s10;s8;s11;s13;s1s8;s12s16;s3s10;s14;s15s20;s1s4s10;s16s19;s5s15;s15;s6s11;s23;s5s7;s28;s9;s11;s12;s13;s13;s14;s14;s16;s17;s17;s18;s18;s20;s20;s21;s21;s24;s24;s25;s25;s25;s26;s2;s27;s27;s29;s29;s29;/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-31766.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=000122739.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000122739</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="60">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 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 4 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 23 24 24 25 25 25 26 27 27 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">17 22 12 52 19 22 24 28 26 28 9 11 14 17 10 12 30 13 19 22 15 26 31 18 32 16 33 34 20 35 36 21 24 25 18 23 37 38 39 40 41 23 21 42 43 44 45 27 46 47 48 49 50 51 53 54 29 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4356 1.3537 1.4251 0.9723 1.2198 1.2287 1.4072 1.3738 1.2265 1.2236 1.5868 1.5936 1.5518 1.5446 1.571 1.5657 1.0963 1.5489 1.5268 1.517 1.572 1.5128 1.0962 1.5461 1.0963 1.5294 1.1008 1.0939 1.5286 1.0971 1.0952 1.543 1.5539 1.5458 1.5414 1.5082 1.0947 1.0937 1.0882 1.0975 1.0976 1.4927 1.5238 1.0947 1.097 1.0976 1.0979 1.333 1.0964 1.0981 1.0971 1.0954 1.0898 1.1029 1.0846 1.0845 1.4987 1.0928 1.0929 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">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 A112 A113 A114 A115 A116 A117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">17 12 24 9 9 9 11 11 14 8 8 8 10 10 12 9 9 9 13 13 19 8 8 8 15 15 26 2 2 2 9 9 18 10 10 10 16 16 33 8 8 8 20 20 35 11 11 11 21 21 24 13 13 13 18 18 23 1 1 1 8 8 38 12 12 12 16 16 40 3 3 10 14 14 14 21 21 42 15 15 15 20 20 44 1 1 4 16 16 19 5 5 5 15 15 46 15 15 15 48 48 49 6 6 11 23 23 53 5 5 7 28 28 28 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 2 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">22 52 28 11 14 17 14 17 17 10 12 30 12 30 30 13 19 22 19 22 22 15 26 31 26 31 31 9 18 32 18 32 32 16 33 34 33 34 34 20 35 36 35 36 36 21 24 25 24 25 25 18 23 37 23 37 37 8 38 39 38 39 39 16 40 41 40 41 41 10 23 23 21 42 43 42 43 43 20 44 45 44 45 45 4 10 10 19 27 27 15 46 47 46 47 47 48 49 50 49 50 50 11 51 51 53 54 54 7 29 29 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">120.1281 107.7661 116.3543 110.6616 112.0434 103.9877 108.3836 111.9356 109.8301 111.8591 116.7928 107.0488 111.4544 107.518 101.1078 112.6025 105.5529 117.6443 97.6106 108.3585 113.3086 116.7626 109.6778 109.1277 108.1511 107.7066 104.7325 111.7239 108.4718 106.2839 112.9037 109.1606 108.0217 102.7891 111.035 113.4881 110.2314 113.657 105.7532 114.4199 109.6506 110.7889 108.3046 107.0692 106.249 110.6095 110.8843 111.8275 108.2101 110.1994 104.9129 110.5339 100.0566 112.0319 110.9649 111.2214 111.5613 111.8422 107.6447 106.8067 113.0981 112.5244 104.4243 113.9415 108.9946 109.2226 108.0822 109.9043 106.4155 126.3374 125.0941 108.5356 112.569 110.3255 108.7417 110.4415 108.7483 105.7578 113.6001 110.0926 109.8433 108.9845 108.2115 105.7974 120.9364 116.5484 122.4535 106.4685 129.3412 124.1106 107.47 110.4322 109.6027 112.0009 110.311 107.0286 111.2164 111.7357 113.0865 107.3502 105.1274 107.9427 123.4511 120.0235 116.5252 120.6117 121.6913 117.6969 125.5104 110.4387 124.0509 109.7545 109.7249 109.4151 110.626 108.66 108.6315</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="195">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 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="195">22 22 22 17 17 52 52 52 28 28 28 24 24 11 11 11 14 14 14 17 17 17 9 9 9 14 14 14 17 17 17 9 9 9 11 11 11 17 17 17 9 9 9 11 11 11 14 14 14 8 8 8 12 12 12 30 30 30 8 8 8 10 10 10 30 30 30 9 9 9 19 19 19 22 22 22 9 9 13 13 22 22 9 9 13 13 19 19 8 8 8 26 26 26 31 31 31 8 8 15 15 31 31 2 2 2 9 9 9 32 32 32 10 10 10 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 11 11 11 24 24 24 25 25 25 11 11 11 21 21 21 25 25 25 11 11 11 21 21 21 24 24 24 13 13 13 23 23 23 37 37 37 13 13 18 18 37 37 3 3 10 10 14 14 14 42 42 42 43 43 43 16 16 19 19 5 5 5 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="195">1 1 1 1 1 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="195">17 17 17 22 22 12 12 12 24 24 24 28 28 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 27 27 27 27 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="195">8 38 39 4 10 9 18 32 15 46 47 7 29 10 12 30 10 12 30 10 12 30 15 26 31 15 26 31 15 26 31 20 35 36 20 35 36 20 35 36 1 38 39 1 38 39 1 38 39 13 19 22 13 19 22 13 19 22 2 18 32 2 18 32 2 18 32 16 33 34 16 33 34 16 33 34 3 23 3 23 3 23 1 4 1 4 1 4 21 24 25 21 24 25 21 24 25 6 51 6 51 6 51 16 40 41 16 40 41 16 40 41 18 23 37 18 23 37 18 23 37 21 42 43 21 42 43 21 42 43 20 44 45 20 44 45 20 44 45 5 46 47 5 46 47 5 46 47 48 49 50 48 49 50 48 49 50 12 40 41 12 40 41 12 40 41 19 27 19 27 19 27 16 27 16 27 15 44 45 15 44 45 15 44 45 53 54 53 54 55 56 57 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="195">43.6686 -81.1518 167.1859 -174.4792 8.3093 -174.2537 60.6615 -55.2763 -179.9995 -57.5641 60.108 -0.0016 179.9817 -77.9239 151.9798 39.6088 160.9896 30.8933 -81.4777 42.4327 -87.6636 159.9654 -170.5546 -47.1266 67.0713 -47.3244 76.1036 -169.6984 73.9551 -162.6168 -48.4189 172.9043 51.008 -65.952 50.5119 -71.3843 171.6557 -72.0571 166.0467 49.0867 -67.8123 53.9211 171.9586 51.6815 173.4148 -68.5477 172.1224 -66.1443 51.8932 -124.6458 130.0005 2.4523 8.1588 -97.195 135.2569 118.1034 12.7496 -114.7985 51.4021 173.9895 -65.8546 -78.8844 43.703 163.8589 167.1149 -70.2976 49.8583 -63.8149 178.3311 59.3661 46.5895 -71.2646 169.7704 164.2963 46.4423 -72.5227 -90.6902 87.3027 153.2265 -28.7805 39.4252 -142.5819 -31.5632 151.2713 97.5565 -79.609 -155.2908 27.5437 47.3735 167.4286 -75.8572 -76.8355 43.2196 159.9338 170.4835 -69.4614 47.2527 117.6613 -62.481 -113.9857 65.8721 0.6695 -179.4727 85.7276 -35.0691 -150.9528 -38.6589 -159.4556 84.6608 -159.4656 79.7377 -36.146 69.6877 -47.3425 -165.6628 -171.8925 71.0774 -47.2429 -53.3804 -170.4105 71.2692 -56.1575 67.7107 -176.7265 66.472 -169.6598 -54.097 -179.3307 -55.4625 60.1003 -49.3685 -171.9042 71.98 -171.0133 66.4509 -49.6648 74.8001 -47.7357 -163.8514 58.051 -63.4079 177.4919 179.5264 58.0676 -61.0327 -62.8425 175.6986 56.5984 -163.176 -43.2326 78.8035 73.3615 -166.6951 -44.6591 -42.9066 77.0368 -160.9271 -19.2229 102.082 -142.1714 90.8493 -147.8458 -32.0992 -144.3334 -23.0285 92.7181 28.3716 -148.4351 -88.3363 94.8571 147.0386 -29.768 178.6743 -4.3084 0.6503 177.6676 54.6561 177.8011 -67.6 -69.1478 53.9972 168.5961 175.2213 -61.6337 52.9652 -1.9101 178.1874 -178.2108 1.8868 61.1474 -60.6141 -179.707 -118.869 119.3694 0.2765</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="195">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">342</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 26565 NPrTT= 135114 LenC2= 23195 LenP2D= 71851.</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= 346 RedAO= T EigKep= 7.73D-04 NBF= 346</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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 22 out of a maximum of 342</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="165">0.00093 0.00179 0.00260 0.00383 0.00486 0.00581 0.00585 0.00691 0.00800 0.00908 0.00943 0.01116 0.01221 0.01311 0.01497 0.01673 0.02054 0.02079 0.02129 0.02234 0.02608 0.02982 0.03051 0.03098 0.03319 0.03625 0.03730 0.03821 0.03955 0.03976 0.04192 0.04296 0.04484 0.04600 0.04677 0.04761 0.04811 0.04832 0.04938 0.04989 0.05152 0.05223 0.05342 0.05410 0.05455 0.05507 0.05565 0.05576 0.05797 0.05890 0.06100 0.06185 0.06345 0.06441 0.06620 0.06835 0.06975 0.07229 0.07296 0.07572 0.07673 0.07999 0.08167 0.08391 0.08398 0.08417 0.08540 0.08871 0.09179 0.09941 0.10408 0.10902 0.11374 0.11703 0.11851 0.12301 0.12596 0.13428 0.14112 0.14906 0.15308 0.15553 0.15860 0.15940 0.15999 0.16003 0.16014 0.16040 0.16122 0.16441 0.16597 0.16712 0.17585 0.19017 0.19584 0.20183 0.21908 0.22122 0.22517 0.23195 0.23543 0.23765 0.24155 0.24819 0.24849 0.24978 0.25038 0.25117 0.25603 0.25811 0.26083 0.26295 0.27104 0.27397 0.27719 0.28073 0.28270 0.28593 0.28882 0.29113 0.29938 0.30272 0.30905 0.31256 0.31927 0.32421 0.32567 0.33362 0.33671 0.33871 0.33937 0.33950 0.33956 0.33968 0.34011 0.34047 0.34050 0.34104 0.34127 0.34145 0.34208 0.34245 0.34277 0.34302 0.34350 0.34457 0.34468 0.34585 0.34804 0.34910 0.35182 0.35440 0.35513 0.36311 0.37591 0.41401 0.42770 0.49462 0.50934 0.52749 0.58873 0.87400 0.91931 0.93036 0.95532</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.84706894D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00127185 0.00000297 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000272 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="372">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 R60 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 A112 A113 A114 A115 A116 A117 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 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="372">2.80827 2.64294 2.80769 1.87198 2.36134 2.35401 2.80059 2.66055 2.36978 2.36151 2.98945 2.99640 2.95206 2.92363 3.02749 2.93205 2.09930 2.96281 2.96479 2.88802 3.00876 2.89666 2.08682 2.93802 2.09750 2.93550 2.08660 2.07814 2.92534 2.09582 2.08905 2.94327 2.93156 2.94367 2.95741 2.88905 2.08471 2.08576 2.07053 2.09532 2.09106 2.85448 2.92174 2.09209 2.09190 2.09356 2.09753 2.56229 2.09041 2.09095 2.08995 2.08247 2.08317 2.12006 2.07163 2.07274 2.85084 2.08273 2.09000 2.07804 2.04795 1.89585 2.03696 1.89555 1.96120 1.83688 1.91132 1.96961 1.88943 1.96528 2.02833 1.85926 1.94865 1.85795 1.78416 1.94471 1.82904 2.06896 1.73760 1.90188 1.95236 2.01184 1.90165 1.92835 1.89231 1.86765 1.85542 1.90169 1.95264 1.88398 1.94881 1.88739 1.88707 1.76332 1.89715 1.96793 1.94087 1.97461 1.91487 1.97428 1.91416 1.90002 1.89466 1.91652 1.86083 1.92159 1.89746 1.95597 1.87584 1.93754 1.87261 1.89776 1.77481 1.96856 1.96184 1.91595 1.94165 1.95172 1.90439 1.81127 1.90199 1.98273 1.90914 1.98000 1.88938 1.90559 1.91220 1.91416 1.85844 2.21825 2.22095 1.84335 1.96711 1.92216 1.89941 1.91830 1.90582 1.84699 1.97105 1.90435 1.91544 1.91315 1.89935 1.85703 2.07579 2.07167 2.13485 1.88435 2.25479 2.14386 1.87751 1.89730 1.90014 1.97857 1.92440 1.88463 1.91053 1.94644 1.96774 1.88190 1.86415 1.88940 2.18043 2.07950 2.02306 2.13803 2.08959 2.05548 2.13996 1.91880 2.22405 1.93730 1.88858 1.92128 1.87630 1.93060 1.90859 0.88735 -1.21805 3.03129 3.01974 -0.07794 3.11485 0.95151 -1.12262 -2.63688 -0.48800 1.56099 -0.18291 2.93096 -1.37459 2.62969 0.65576 2.79138 0.51247 -1.46146 0.73890 -1.54001 2.76925 -3.02841 -0.89710 1.13517 -0.88086 1.25045 -3.00046 1.22508 -2.92679 -0.89452 3.01277 0.89501 -1.13484 0.90460 -1.21316 3.04017 -1.24940 2.91603 0.88618 -1.19756 0.90924 3.04251 0.86676 2.97356 -1.17636 2.98516 -1.19123 0.94204 -2.26558 2.15455 -0.03755 0.05303 -1.81002 2.28105 1.98648 0.12343 -2.06868 0.97458 3.14019 -1.06897 -1.31217 0.85344 2.92746 2.99112 -1.12646 0.94757 -1.09478 -3.13795 1.01804 0.82746 -1.21570 2.94028 2.87308 0.82991 -1.29729 -1.66017 1.44503 2.61041 -0.56758 0.60314 -2.57484 -0.34145 2.84561 1.90658 -1.18955 -2.47259 0.71448 0.87904 2.92968 -1.28659 -1.25728 0.79336 2.86028 3.03114 -1.20140 0.86552 2.26608 -0.89707 -1.81507 1.30497 0.18771 -2.97543 1.46256 -0.66367 -2.68010 -0.67412 -2.80035 1.46641 -2.74833 1.40863 -0.60780 1.29088 -0.78190 -2.86290 -2.98148 1.22893 -0.85207 -0.81722 -2.89000 1.31219 -0.96834 1.18073 -3.08511 1.16038 -2.97374 -0.95639 -3.09469 -0.94562 1.07173 -0.89201 -3.02422 1.23050 -2.95601 1.19496 -0.83351 1.28425 -0.84796 -2.87643 0.98030 -1.11791 3.05007 3.05982 0.96162 -1.15359 -1.13846 3.04652 0.93131 -2.74483 -0.66380 1.46610 1.38165 -2.82050 -0.69060 -0.66325 1.41778 -2.73551 -0.41449 1.69896 -2.55028 1.53663 -2.63311 -0.59916 -2.57557 -0.46212 1.57183 0.42881 -2.69214 -1.59764 1.56460 2.52883 -0.59212 -3.08557 0.03698 0.09249 -3.06814 0.95912 3.08639 -1.17244 -1.19210 0.93517 2.95953 3.07225 -1.08368 0.94068 -0.00397 3.12352 -3.12220 0.00530 0.74413 -1.31076 2.88759 -2.42687 1.80143 -0.28341</array>
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                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000105 0.000018 0.008581 0.001272</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.642404e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 4 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 23 24 24 25 25 25 26 27 27 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">17 22 12 52 19 22 24 28 26 28 9 11 14 17 10 12 30 13 19 22 15 26 31 18 32 16 33 34 20 35 36 21 24 25 18 23 37 38 39 40 41 23 21 42 43 44 45 27 46 47 48 49 50 51 53 54 29 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4861 1.3986 1.4858 0.9906 1.2496 1.2457 1.482 1.4079 1.254 1.2497 1.5819 1.5856 1.5622 1.5471 1.6021 1.5516 1.1109 1.5679 1.5689 1.5283 1.5922 1.5328 1.1043 1.5547 1.1099 1.5534 1.1042 1.0997 1.548 1.1091 1.1055 1.5575 1.5513 1.5577 1.565 1.5288 1.1032 1.1037 1.0957 1.1088 1.1065 1.5105 1.5461 1.1071 1.107 1.1079 1.11 1.3559 1.1062 1.1065 1.106 1.102 1.1024 1.1219 1.0963 1.0968 1.5086 1.1021 1.106 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">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 A112 A113 A114 A115 A116 A117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">17 12 24 9 9 9 11 11 14 8 8 8 10 10 12 9 9 9 13 13 19 8 8 8 15 15 26 2 2 2 9 9 18 10 10 10 16 16 33 8 8 8 20 20 35 11 11 11 21 21 24 13 13 13 18 18 23 1 1 1 8 8 38 12 12 12 16 16 40 3 3 10 14 14 14 21 21 42 15 15 15 20 20 44 1 1 4 16 16 19 5 5 5 15 15 46 15 15 15 48 48 49 6 6 11 23 23 53 5 5 7 28 28 28 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 2 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">22 52 28 11 14 17 14 17 17 10 12 30 12 30 30 13 19 22 19 22 22 15 26 31 26 31 31 9 18 32 18 32 32 16 33 34 33 34 34 20 35 36 35 36 36 21 24 25 24 25 25 18 23 37 23 37 37 8 38 39 38 39 39 16 40 41 40 41 41 10 23 23 21 42 43 42 43 43 20 44 45 44 45 45 4 10 10 19 27 27 15 46 47 46 47 47 48 49 50 49 50 50 11 51 51 53 54 54 7 29 29 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">117.339 108.624 116.7095 108.6073 112.3684 105.2453 109.5108 112.8502 108.2562 112.602 116.2146 106.5277 111.6492 106.4528 102.2246 111.4236 104.796 118.5425 99.5574 108.9697 111.8622 115.2701 108.9566 110.4862 108.4212 107.0084 106.3076 108.9588 111.8783 107.9442 111.6584 108.1395 108.1211 101.0305 108.6988 112.7542 111.2034 113.1369 109.7139 113.1176 109.6735 108.8632 108.5558 109.8084 106.6177 110.0988 108.7165 112.0687 107.4778 111.0128 107.2924 108.7335 101.689 112.7904 112.4051 109.7756 111.2484 111.8252 109.1137 103.7781 108.9759 113.602 109.3854 113.4457 108.2532 109.1825 109.5608 109.6735 106.481 127.0964 127.2509 105.6161 112.707 110.1318 108.8284 109.9103 109.1953 105.8249 112.9331 109.1111 109.7469 109.6157 108.825 106.3998 118.9338 118.6981 122.3179 107.9654 129.1899 122.834 107.5732 108.7073 108.87 113.3635 110.26 107.9816 109.4652 111.5225 112.7434 107.8246 106.8078 108.2548 124.9292 119.1467 115.9129 122.5002 119.7247 117.7704 122.6104 109.9389 127.4288 110.9988 108.2074 110.0814 107.5039 110.6151 109.3541</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="194">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 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="194">22 22 22 17 17 52 52 52 28 28 28 24 24 11 11 11 14 14 14 17 17 17 9 9 9 14 14 14 17 17 17 9 9 9 11 11 11 17 17 17 9 9 9 11 11 11 14 14 14 8 8 8 12 12 12 30 30 30 8 8 8 10 10 10 30 30 30 9 9 9 19 19 19 22 22 22 9 9 13 13 22 22 9 9 13 13 19 19 8 8 8 26 26 26 31 31 31 8 8 15 15 31 31 2 2 2 9 9 9 32 32 32 10 10 10 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 11 11 11 24 24 24 25 25 25 11 11 11 21 21 21 25 25 25 11 11 11 21 21 21 24 24 24 13 13 13 23 23 23 37 37 37 13 13 18 18 37 37 3 3 10 10 14 14 14 42 42 42 43 43 43 16 16 19 19 5 5 5 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="194">1 1 1 1 1 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="194">17 17 17 22 22 12 12 12 24 24 24 28 28 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 27 27 27 27 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="194">8 38 39 4 10 9 18 32 15 46 47 7 29 10 12 30 10 12 30 10 12 30 15 26 31 15 26 31 15 26 31 20 35 36 20 35 36 20 35 36 1 38 39 1 38 39 1 38 39 13 19 22 13 19 22 13 19 22 2 18 32 2 18 32 2 18 32 16 33 34 16 33 34 16 33 34 3 23 3 23 3 23 1 4 1 4 1 4 21 24 25 21 24 25 21 24 25 6 51 6 51 6 51 16 40 41 16 40 41 16 40 41 18 23 37 18 23 37 18 23 37 21 42 43 21 42 43 21 42 43 20 44 45 20 44 45 20 44 45 5 46 47 5 46 47 5 46 47 48 49 50 48 49 50 48 49 50 12 40 41 12 40 41 12 40 41 19 27 19 27 19 27 16 27 16 27 15 44 45 15 44 45 15 44 45 53 54 53 54 55 56 57 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="194">50.8414 -69.7892 173.6803 173.0186 -4.4657 178.4677 54.5174 -64.3213 -151.0823 -27.9605 89.4383 -10.4801 167.9316 -78.7579 150.6699 37.5722 159.9345 29.3624 -83.7353 42.3361 -88.236 158.6663 -173.5153 -51.4002 65.0404 -50.4695 71.6456 -171.9138 70.1921 -167.6928 -51.2522 172.6187 51.2803 -65.0218 51.8297 -69.5087 174.1892 -71.5852 167.0763 50.7742 -68.6151 52.0957 174.323 49.6615 170.3723 -67.4004 171.0368 -68.2524 53.9749 -129.808 123.4469 -2.1516 3.0384 -103.7067 130.6948 113.8171 7.0719 -118.5265 55.8393 179.9197 -61.2477 -75.1816 48.8987 167.7314 171.3785 -64.5411 54.2915 -62.7265 -179.7913 58.3292 47.4101 -69.6547 168.4658 164.6153 47.5505 -74.329 -95.1205 82.7942 149.5655 -32.5198 34.5576 -147.5277 -19.5637 163.0417 109.2388 -68.1559 -141.6688 40.9365 50.3652 167.8585 -73.7161 -72.0368 45.4564 163.8818 173.6717 -68.835 49.5904 129.8366 -51.3982 -103.9961 74.7692 10.7551 -170.4797 83.7983 -38.0255 -153.5585 -38.6243 -160.448 84.019 -157.4678 80.7084 -34.8246 73.9619 -44.7994 -164.0319 -170.826 70.4126 -48.8199 -46.8232 -165.5846 75.1829 -55.482 67.6507 -176.7638 66.4848 -170.3825 -54.797 -177.3126 -54.18 61.4056 -51.1084 -173.2751 70.5022 -169.367 68.4663 -47.7563 73.582 -48.5847 -164.8074 56.1669 -64.0513 174.7563 175.3149 55.0967 -66.0957 -65.2292 174.5526 53.3602 -157.2672 -38.0332 84.0012 79.163 -161.603 -39.5687 -38.0014 81.2326 -156.7331 -23.7486 97.3431 -146.12 88.0422 -150.8661 -34.3293 -147.5694 -26.4777 90.0592 24.5688 -154.2484 -91.5379 89.6449 144.8912 -33.926 -176.7901 2.1189 5.2995 -175.7915 54.9538 176.8371 -67.1757 -68.3022 53.5811 169.5683 176.0267 -62.0901 53.8972 -0.2277 178.9644 -178.8887 0.3034 42.6355 -75.1008 165.4466 -139.0492 103.2145</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="194">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.4259"
                                 y3="0.5260"
                                 z3="-2.3172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.0235"
                                 y3="2.4852"
                                 z3="0.0228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a4"
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                                 y3="-1.6444"
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                                 y3="-1.3192"
                                 z3="1.7441">
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                                 y3="-1.6285"
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                                 y3="1.4052"
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                                 y3="1.7158"
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                           </atom>
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                                 id="a18"
                                 x3="-3.9315"
                                 y3="0.6049"
                                 z3="1.2301">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.0978"
                                 y3="-1.7560"
                                 z3="0.1213">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.3227"
                                 y3="3.4574"
                                 z3="0.4895">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.5424"
                                 y3="2.5828"
                                 z3="0.7526">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.0587"
                                 y3="-0.5899"
                                 z3="-1.8851">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.4902"
                                 y3="-1.8016"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.6863"
                                 y3="0.3630"
                                 z3="0.5117">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.8428"
                                 y3="1.4803"
                                 z3="-1.5083">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.1229"
                                 y3="-0.1079"
                                 z3="1.5534">
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.9969"
                                 y3="-2.8314"
                                 z3="1.3352">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.6068"
                                 y3="-1.7808"
                                 z3="0.1365">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.4396"
                                 y3="-3.0226"
                                 z3="-0.6858">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.1937"
                                 y3="0.0556"
                                 z3="1.3441">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.1082"
                                 y3="-0.3291"
                                 z3="-0.5165">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.3904"
                                 y3="1.9643"
                                 z3="1.8767">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.6659"
                                 y3="-0.9854"
                                 z3="-1.8536">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.5881"
                                 y3="0.7292"
                                 z3="-1.5129">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.0547"
                                 y3="2.5271"
                                 z3="1.8426">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.8023"
                                 y3="3.4298"
                                 z3="0.5381">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.2299"
                                 y3="-0.6804"
                                 z3="0.0226">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.3875"
                                 y3="2.2241"
                                 z3="-1.6843">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.3103"
                                 y3="2.3868"
                                 z3="-1.9379">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.8145"
                                 y3="1.2566"
                                 z3="1.2211">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.8643"
                                 y3="0.1876"
                                 z3="2.2430">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.3386"
                                 y3="3.8368"
                                 z3="-0.5372">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.3777"
                                 y3="4.3426"
                                 z3="1.1351">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.4485"
                                 y3="3.1480"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.6015"
                                 y3="2.3922"
                                 z3="1.8322">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.6121"
                                 y3="0.1859"
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                           </atom>
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                                 id="a47"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.9067"
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.6082"
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.3117"
                                 y3="2.3330"
                                 z3="-1.9308">
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                           <atom elementType="H"
                                 id="a51"
                                 x3="1.1397"
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                                 id="a52"
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                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.0270"
                                 y3="-2.8162"
                                 z3="1.6743">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.4022"
                                 y3="-3.7077"
                                 z3="1.5688">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.5513"
                                 y3="-2.7815"
                                 z3="-1.7458">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.4585"
                                 y3="-3.4636"
                                 z3="-0.4926">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.2095"
                                 y3="-3.7483"
                                 z3="-0.4090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2311999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28O7/c1-12-14-7-15(25)17-21(11-29-19(27)22(17,8-14)18(12)26)6-4-5-20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,25,20,21,14,18,13,26,24,17,23,28,16,12,11,9,19,22,15,8,10,6,7,2,3,4,5,1/CRV:1.3,9.3,12.3,13.3,18.3,19.3,23.1,24.1,26.1,27.1/rA:57OOO1O1OO1O1CCCCCCCCCCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s2s9;s10;s8;s11;s13;s1s8;s12s16;s3s10;s14;s15s20;s1s4s10;s16s19;s5s15;s15;s6s11;s23;s5s7;s28;s9;s11;s12;s13;s13;s14;s14;s16;s17;s17;s18;s18;s20;s20;s21;s21;s24;s24;s25;s25;s25;s26;s2;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2764344 0.1330527 0.1113823</array>
                  </module>
               </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.5414 0.3900 -11.9314 1.8621 -18.1478 3.7093</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-240.3932 3.4601 27.5924 -5.6075 28.5547 -38.4148 -15.0933 20.2427 8.1175 26.0986</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8751.8958 -3392.3232 -1658.7537 162.0500 -403.4810 -128.7242 -17.5749 26.0981 -24.7370 -1785.6079 -1678.3585 -858.9334 117.8900 -99.8743 12.9090</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.301595"
                                 y3="0.722557"
                                 z3="-2.447686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.009081"
                                 y3="2.439557"
                                 z3="-0.065786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.871959"
                                 y3="-2.643292"
                                 z3="-0.122131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.128542"
                                 y3="-1.345763"
                                 z3="-2.92908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.615057"
                                 y3="-0.837622"
                                 z3="-0.306542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.347132"
                                 y3="-1.226964"
                                 z3="1.791215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.744764"
                                 y3="-1.904737"
                                 z3="1.432773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.128152"
                                 y3="1.480889"
                                 z3="-0.058888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.389516"
                                 y3="0.618471"
                                 z3="0.350689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.834195"
                                 y3="-0.406056"
                                 z3="-0.7979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.172759"
                                 y3="0.592876"
                                 z3="0.123524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.601591"
                                 y3="1.403509"
                                 z3="0.918114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.367965"
                                 y3="-0.293776"
                                 z3="-1.103028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.004699"
                                 y3="2.782464"
                                 z3="0.794699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.552939"
                                 y3="1.357081"
                                 z3="-0.091153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.974505"
                                 y3="-0.71527"
                                 z3="0.263536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.375154"
                                 y3="1.889496"
                                 z3="-1.530487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.779029"
                                 y3="0.456006"
                                 z3="1.2829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.808046"
                                 y3="-1.815641"
                                 z3="-0.109545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.325951"
                                 y3="3.546573"
                                 z3="0.536243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.57749"
                                 y3="2.665217"
                                 z3="0.753847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.063574"
                                 y3="-0.402835"
                                 z3="-2.117658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.128472"
                                 y3="-1.939624"
                                 z3="0.613494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.706799"
                                 y3="0.452858"
                                 z3="0.41636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.82758"
                                 y3="1.658072"
                                 z3="-1.594643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.168559"
                                 y3="-0.013196"
                                 z3="1.531457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.439644"
                                 y3="-2.99988"
                                 z3="1.399307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.093265"
                                 y3="-1.976658"
                                 z3="0.368808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.665257"
                                 y3="-3.225323"
                                 z3="-0.361616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.080986"
                                 y3="0.000853"
                                 z3="1.22101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.161743"
                                 y3="-0.257948"
                                 z3="-0.580353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.275232"
                                 y3="1.920975"
                                 z3="1.844236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.625376"
                                 y3="-1.018954"
                                 z3="-1.894909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.666686"
                                 y3="0.717599"
                                 z3="-1.414854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.051392"
                                 y3="2.529165"
                                 z3="1.872989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.856987"
                                 y3="3.440638"
                                 z3="0.579315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.044402"
                                 y3="-0.975144"
                                 z3="0.194269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.374551"
                                 y3="2.350797"
                                 z3="-1.611977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.377627"
                                 y3="2.580309"
                                 z3="-1.926228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.70719"
                                 y3="1.060209"
                                 z3="1.33658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.613576"
                                 y3="0.044028"
                                 z3="2.296474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.331297"
                                 y3="3.962208"
                                 z3="-0.489843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.372746"
                                 y3="4.419259"
                                 z3="1.215686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.488063"
                                 y3="3.243361"
                                 z3="0.500933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.655374"
                                 y3="2.413736"
                                 z3="1.832138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.662749"
                                 y3="0.254332"
                                 z3="1.503703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.685241"
                                 y3="0.919052"
                                 z3="0.19361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.913517"
                                 y3="1.798594"
                                 z3="-1.74998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.499263"
                                 y3="0.827203"
                                 z3="-2.239822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.333922"
                                 y3="2.580608"
                                 z3="-1.941684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.011467"
                                 y3="0.708882"
                                 z3="2.375588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.798213"
                                 y3="2.921005"
                                 z3="0.290282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.406599"
                                 y3="-3.092793"
                                 z3="1.90739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.712607"
                                 y3="-3.810351"
                                 z3="1.532086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.786547"
                                 y3="-3.107019"
                                 z3="-1.45065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.589942"
                                 y3="-3.390613"
                                 z3="-0.162685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.239968"
                                 y3="-4.090179"
                                 z3="0.000272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2311999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28O7/c1-12-14-7-15(25)17-21(11-29-19(27)22(17,8-14)18(12)26)6-4-5-20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,25,20,21,14,18,13,26,24,17,23,28,16,12,11,9,19,22,15,8,10,6,7,2,3,4,5,1/CRV:1.3,9.3,12.3,13.3,18.3,19.3,23.1,24.1,26.1,27.1/rA:57OOO1O1OO1O1CCCCCCCCCCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s2s9;s10;s8;s11;s13;s1s8;s12s16;s3s10;s14;s15s20;s1s4s10;s16s19;s5s15;s15;s6s11;s23;s5s7;s28;s9;s11;s12;s13;s13;s14;s14;s16;s17;s17;s18;s18;s20;s20;s21;s21;s24;s24;s25;s25;s25;s26;s2;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2528925 0.1461892 0.1198470</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= 332 332 333 333 333 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 26565 NPrTT= 135114 LenC2= 23383 LenP2D= 72452.</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= 346 RedAO= T EigKep= 8.09D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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= 331 331 331 332 332 MxSgAt= 57 MxSgA2= 57.</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">-1379.24747048289</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44029296501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192822482118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.58029877249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140005807481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.56745938007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.012839392416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.80839232134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.240932941267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.87915061519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070758293852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.88657764908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007427033895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.88816883803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001591188947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.88822700346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058165433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.88823445173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007448265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.88833024089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095789164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.88833147352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001232627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.88833087602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000597498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.88833183987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000963852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.88833187072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.88833187206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.88833187225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.88833187226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.88833187229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1379.88833187</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">1.375097618585e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.560654561452e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.637514792024e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1823163940.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      382656 IEndB=      382656 NGot=  2818572288 MDV=  1016299137</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1016299137 LenY=  1016178980</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  60031 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.18827359e+00 3.23068076e+00 1.06900651e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">8 8 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 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022043196 0.003073380 -0.027376314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007848602 0.017322750 -0.033851579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034521521 -0.034345502 0.005881048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001029266 -0.020366014 -0.018414316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006935169 -0.020588476 -0.017854005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001369178 -0.038683054 0.010205442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026471905 0.016516069 0.031279441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004724505 0.004799747 0.001587474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002068562 0.011728507 0.004306692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007595844 0.001892452 -0.003519076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005746472 -0.001441514 -0.004372963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003724468 -0.014062473 0.008780358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008219498 0.015519544 -0.017178827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004346025 0.002026717 -0.001446898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007577118 0.006209157 -0.006756944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003631133 -0.005488773 0.001293732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000328152 0.018962258 0.007514286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002347955 -0.003263678 0.006445447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013596555 0.004932345 0.002112125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001133801 -0.000220694 -0.000272943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004110078 -0.001196795 0.002319643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010270043 -0.004580246 0.023484367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003434477 0.012689638 -0.009219927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010837652 0.032447676 0.015539502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002340065 0.000191326 -0.004846774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002081676 0.024372668 -0.006762244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008486541 -0.010114429 0.010332533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011870851 -0.028830768 -0.024310093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003107528 -0.004506527 0.000799249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003657637 -0.005623179 0.005642478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000913081 -0.004089341 -0.004068802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007043824 -0.002058760 0.011418156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003179685 -0.005452826 -0.000501963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000360822 0.007240276 0.001463929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000511369 -0.002834313 0.007637253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008566231 0.000200632 -0.001912636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005548502 0.000593485 0.000433489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009710401 0.002722345 0.008806699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009122361 -0.000353538 -0.004211772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003208037 0.007079036 0.001424941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000736156 -0.003454871 0.005127328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000185211 0.002462386 -0.007857361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000336566 0.005566479 0.003407707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006585344 0.001356088 -0.002409705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000605818 -0.002116572 0.008152142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000393789 -0.001654092 0.008151229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004325193 0.005858143 0.000295230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006726428 -0.000129484 0.002097959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001448579 -0.003808727 -0.002169856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006282078 0.005827743 -0.002781005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000549084 0.009113991 0.009276072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011547660 0.010544511 0.002474339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008022002 -0.002038787 0.003136101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005471459 -0.005748802 0.000672586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004053123 -0.000271668 -0.007522759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007340675 -0.001733007 -0.003506769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003404208 -0.002192440 0.001626556</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038683054</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010674261</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91691992795</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91695225982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032331872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91695233885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91695240860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91695253968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91695254743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91695254809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91695254810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91695254818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</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">-1379.91695255</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.373358942639e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.565385053140e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.641103526185e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1823163940.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      382656 IEndB=      382656 NGot=  2818572288 MDV=  1016299137</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1016299137 LenY=  1016178980</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  60031 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="346">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346</array>
                     <array dataType="xsd:string" dictRef="x:label" size="346">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="346">-18.801952 -18.790844 -18.790497 -18.773111 -18.767208 -18.751604 -18.746413 -10.025466 -10.016203 -9.996690 -9.992844 -9.983956 -9.955014 -9.949961 -9.947387 -9.946540 -9.944004 -9.936316 -9.934283 -9.931767 -9.928900 -9.921343 -9.919981 -9.915730 -9.914421 -9.912416 -9.910111 -9.887437 -9.886327 -1.002491 -0.992836 -0.965015 -0.963459 -0.957125 -0.931582 -0.917151 -0.816036 -0.792021 -0.751100 -0.722309 -0.716323 -0.705984 -0.680059 -0.676249 -0.661654 -0.627683 -0.621109 -0.606165 -0.602995 -0.593714 -0.566926 -0.546240 -0.533870 -0.529444 -0.503903 -0.496340 -0.489633 -0.479072 -0.469747 -0.462643 -0.445496 -0.440775 -0.439123 -0.427239 -0.425730 -0.419766 -0.416904 -0.405529 -0.404074 -0.401274 -0.394654 -0.392671 -0.383360 -0.380985 -0.379321 -0.376596 -0.374722 -0.366084 -0.363047 -0.360231 -0.354012 -0.352516 -0.346437 -0.342705 -0.340322 -0.336870 -0.331438 -0.327634 -0.322456 -0.319783 -0.318943 -0.315289 -0.309650 -0.307350 -0.302875 -0.298341 -0.290948 -0.284286 -0.273003 -0.267364 -0.254583 -0.247023 -0.244399 -0.243480 -0.219290 -0.213971 -0.209722 -0.204379 -0.106994 -0.087937 -0.048823 -0.029322 -0.000618 0.014030 0.037379 0.050343 0.052275 0.062493 0.068827 0.077026 0.078096 0.085547 0.087195 0.093183 0.093916 0.098676 0.101766 0.104825 0.111978 0.114858 0.121096 0.121447 0.124315 0.129414 0.131757 0.135006 0.139108 0.143961 0.145315 0.151540 0.157327 0.158999 0.162134 0.166466 0.168531 0.171493 0.173480 0.174775 0.183251 0.184032 0.190349 0.190941 0.194082 0.197342 0.200173 0.204786 0.208216 0.214317 0.217630 0.221554 0.227519 0.234975 0.236963 0.240986 0.244227 0.244622 0.254851 0.262248 0.267271 0.273837 0.275846 0.278034 0.287384 0.288233 0.290024 0.295020 0.306473 0.308798 0.318594 0.322902 0.329790 0.334032 0.336996 0.346429 0.347946 0.354825 0.357918 0.360679 0.363907 0.367554 0.372424 0.379992 0.386533 0.393788 0.399043 0.403919 0.410241 0.414221 0.422352 0.423084 0.431850 0.436589 0.438203 0.450759 0.460670 0.464442 0.467257 0.475769 0.478293 0.482079 0.487158 0.499789 0.504062 0.506781 0.515113 0.519647 0.520131 0.539347 0.543247 0.545479 0.551477 0.560584 0.567906 0.575966 0.581402 0.589959 0.598179 0.605328 0.617628 0.629119 0.635338 0.643166 0.651318 0.661271 0.672891 0.685890 0.714064 0.733058 0.736231 0.745121 0.752312 0.770314 0.778254 0.787821 0.803766 0.811011 0.815046 0.836314 0.841662 0.853524 0.866846 0.872158 0.879767 0.885977 0.888732 0.904040 0.909035 0.915076 0.927081 0.933658 0.942490 0.947081 0.962394 0.975258 0.982325 0.990468 0.998848 1.002988 1.017288 1.025788 1.030026 1.032154 1.046713 1.057908 1.067765 1.068046 1.082678 1.092260 1.108392 1.116667 1.122479 1.139939 1.148878 1.157710 1.164797 1.177637 1.184924 1.186510 1.191226 1.201904 1.213797 1.222926 1.234605 1.243343 1.260773 1.266791 1.270854 1.285522 1.304534 1.312283 1.330101 1.342563 1.351344 1.373543 1.413847 1.457821 1.476198 1.537686 1.568435 1.595054 1.661606 1.713044 1.757455 1.784468 1.802021 1.825849 1.849365 22.367108 22.388134 22.445980 22.487218 22.510128 22.549899 22.556352 22.585957 22.607135 22.616918 22.624556 22.631567 22.643837 22.652562 22.666045 22.676907 22.687504 22.691322 22.714267 22.726648 22.747165 22.766439 41.508002 41.520176 41.532451 41.535011 41.559960 41.580139 41.595098</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="346">29.114951 29.115618 29.117953 29.116274 29.116109 29.116436 29.117132 15.955487 15.958254 15.953408 15.954076 15.959570 15.955955 15.957333 15.955579 15.958409 15.956023 15.959568 15.957398 15.953686 15.956341 15.954807 15.955519 15.955677 15.956513 15.957512 15.956986 15.954738 15.955478 2.484797 2.479489 2.667103 2.665013 2.511790 2.744810 2.803877 1.424393 1.370781 1.462846 1.519419 1.553511 1.487161 1.553439 1.553239 1.539575 1.497826 1.491212 1.529180 1.496059 1.553203 1.502341 1.437611 1.604478 1.517499 1.436529 1.600334 1.482666 1.236492 1.401831 1.300390 1.241791 1.225030 1.205968 1.338346 1.320674 1.443992 1.374931 1.573572 1.638010 1.355658 1.351318 1.500382 1.317402 1.492941 1.743945 1.610192 1.498044 1.433419 1.579450 1.817924 1.469746 1.340792 1.475905 1.335386 1.661699 1.567037 1.622782 1.504799 1.436024 1.484753 1.548979 1.540918 1.678092 1.578767 1.610009 1.605454 1.774402 1.672634 1.614038 1.837666 1.623284 2.232246 2.124142 2.201809 2.371907 2.430339 2.245019 2.266171 1.736915 2.058776 2.258588 2.254840 1.757008 1.542123 1.866274 1.798452 1.547611 1.366489 1.457341 1.480804 1.298299 1.483280 1.354404 1.332440 1.312914 1.427427 1.378600 1.364913 1.380713 1.431855 1.349125 1.361025 1.480671 1.363926 1.734736 1.305812 1.444440 1.135709 1.370805 1.414016 1.599719 1.454608 1.483878 1.337362 1.386753 1.441767 1.311928 1.331422 1.522661 1.579002 1.550684 1.535906 1.577737 1.516931 1.434387 1.636495 1.607864 1.656279 1.674828 1.585488 1.429553 1.789110 1.573704 1.820722 1.483607 1.479095 1.608560 1.864645 1.569596 1.965466 1.510878 1.491431 1.485844 1.624976 1.467827 1.712321 1.872789 1.899488 1.673523 1.805252 1.974652 1.908287 1.845547 1.784323 1.779128 2.263741 2.131165 2.019443 1.907856 2.020349 2.312379 2.308929 2.274706 2.654957 2.534195 2.519561 1.932188 2.227857 2.196654 2.091341 1.740581 2.118193 2.203013 2.166325 2.079252 2.150017 2.086519 1.930370 2.525723 2.618970 2.223115 2.150478 2.589526 2.409812 2.436481 2.103017 2.469981 2.232263 2.251246 2.119065 2.106564 2.049930 2.230960 2.163112 2.021291 1.980768 2.278068 1.951839 2.266165 2.092022 2.113264 2.332455 2.460958 2.244214 2.308787 2.222059 2.349841 2.539934 2.478869 2.475011 2.290418 2.426346 2.657054 2.468955 2.512362 2.669783 2.662522 2.631807 2.637941 2.610011 2.792360 2.762783 2.612797 2.858242 2.909619 2.859158 2.834527 2.958156 2.867675 2.901378 2.905078 2.871734 2.956004 2.971865 2.902116 2.945332 2.807486 2.901788 2.883436 2.884590 2.901062 2.978816 2.888377 2.804600 2.915259 2.804009 2.720363 2.770660 2.757481 2.923457 2.794285 2.850327 2.876151 2.795103 2.785435 2.874149 2.790238 2.820260 2.751207 2.829724 2.790003 2.802006 2.948596 2.923047 2.937655 3.062832 2.787436 3.024724 2.960271 2.933029 3.002025 3.150532 3.216325 3.090117 3.231286 3.162850 3.313496 3.315954 3.451771 3.774757 5.135733 4.991519 5.203020 5.022454 4.964056 5.362295 4.874621 57.412259 57.404691 57.411444 57.404382 57.404912 57.403456 57.402721 57.403270 57.406483 57.399424 57.394938 57.387756 57.408913 57.403255 57.398393 57.387744 57.375625 57.386611 57.400447 57.399523 57.410504 57.399858 105.847676 105.847598 105.845938 105.844756 105.839951 105.840617 105.838446</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.373358942639D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25912.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T13:24:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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               <property>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O 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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.196532 -0.469856 -0.138067 -0.203097 -0.267513 -0.167090 -0.251532 0.329685 -0.238989 0.039460 -0.263003 -0.099530 -0.596451 -0.523108 0.333370 -0.281202 -0.469710 -0.513520 -0.096356 -0.461573 -0.482989 0.139409 0.564065 -0.400409 -0.744670 -0.206264 -0.761324 0.318777 -0.756933 0.290432 0.323475 0.215375 0.280841 0.268657 0.195095 0.253244 0.255146 0.288496 0.222919 0.217141 0.231460 0.208025 0.210466 0.216185 0.206392 0.255668 0.230260 0.220325 0.270426 0.198071 0.196709 0.345494 0.237260 0.266840 0.242121 0.283356 0.235075</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.48949321e+00 2.98624195e+00 1.41838469e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.3277 7.5903 3.6052</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.5190</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.8503 -166.0143 -188.0414</array>
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                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.2311999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H28O7/c1-12-14-7-15(25)17-21(11-29-19(27)22(17,8-14)18(12)26)6-4-5-20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,25,20,21,14,18,13,26,24,17,23,28,16,12,11,9,19,22,15,8,10,6,7,2,3,4,5,1/CRV:1.3,9.3,12.3,13.3,18.3,19.3,23.1,24.1,26.1,27.1/rA:57OOO1O1OO1O1CCCCCCCCCCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s2s9;s10;s8;s11;s13;s1s8;s12s16;s3s10;s14;s15s20;s1s4s10;s16s19;s5s15;s15;s6s11;s23;s5s7;s28;s9;s11;s12;s13;s13;s14;s14;s16;s17;s17;s18;s18;s20;s20;s21;s21;s24;s24;s25;s25;s25;s26;s2;s27;s27;s29;s29;s29;/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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000122739</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-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">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H28O7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.3016"
                        y3="0.72256"
                        z3="-2.44769"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.00908"
                        y3="2.43956"
                        z3="-0.06579"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.87196"
                        y3="-2.64329"
                        z3="-0.12213"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.12854"
                        y3="-1.34576"
                        z3="-2.92908"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.61506"
                        y3="-0.83762"
                        z3="-0.30654"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.34713"
                        y3="-1.22696"
                        z3="1.79122"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.74476"
                        y3="-1.90474"
                        z3="1.43277"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.12815"
                        y3="1.48089"
                        z3="-0.05889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38952"
                        y3="0.61847"
                        z3="0.35069"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8342"
                        y3="-0.40606"
                        z3="-0.7979"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.17276"
                        y3="0.59288"
                        z3="0.12352"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.60159"
                        y3="1.40351"
                        z3="0.91811"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.36797"
                        y3="-0.29378"
                        z3="-1.10303"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0047"
                        y3="2.78246"
                        z3="0.7947"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.55294"
                        y3="1.35708"
                        z3="-0.09115"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.97451"
                        y3="-0.71527"
                        z3="0.26354"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.37515"
                        y3="1.8895"
                        z3="-1.53049"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.77903"
                        y3="0.45601"
                        z3="1.2829"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.80805"
                        y3="-1.81564"
                        z3="-0.10955"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.32595"
                        y3="3.54657"
                        z3="0.53624"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.57749"
                        y3="2.66522"
                        z3="0.75385"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.06357"
                        y3="-0.40284"
                        z3="-2.11766"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.12847"
                        y3="-1.93962"
                        z3="0.61349"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.7068"
                        y3="0.45286"
                        z3="0.41636"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.82758"
                        y3="1.65807"
                        z3="-1.59464"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.16856"
                        y3="-0.0132"
                        z3="1.53146"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.43964"
                        y3="-2.99988"
                        z3="1.39931"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.09326"
                        y3="-1.97666"
                        z3="0.36881"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.66526"
                        y3="-3.22532"
                        z3="-0.36162"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.08099"
                        y3="0.00085"
                        z3="1.22101"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.16174"
                        y3="-0.25795"
                        z3="-0.58035"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.27523"
                        y3="1.92098"
                        z3="1.84424"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.62538"
                        y3="-1.01895"
                        z3="-1.89491"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.66669"
                        y3="0.7176"
                        z3="-1.41485"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.05139"
                        y3="2.52917"
                        z3="1.87299"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.85699"
                        y3="3.44064"
                        z3="0.57932"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.0444"
                        y3="-0.97514"
                        z3="0.19427"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.37455"
                        y3="2.3508"
                        z3="-1.61198"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.37763"
                        y3="2.58031"
                        z3="-1.92623"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.70719"
                        y3="1.06021"
                        z3="1.33658"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.61358"
                        y3="0.04403"
                        z3="2.29647"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.3313"
                        y3="3.96221"
                        z3="-0.48984"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.37275"
                        y3="4.41926"
                        z3="1.21569"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.48806"
                        y3="3.24336"
                        z3="0.50093"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.65537"
                        y3="2.41374"
                        z3="1.83214"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.66275"
                        y3="0.25433"
                        z3="1.5037"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.68524"
                        y3="0.91905"
                        z3="0.19361"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.91352"
                        y3="1.79859"
                        z3="-1.74998"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.49926"
                        y3="0.8272"
                        z3="-2.23982"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.33392"
                        y3="2.58061"
                        z3="-1.94168"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.01147"
                        y3="0.70888"
                        z3="2.37559"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.79821"
                        y3="2.92101"
                        z3="0.29028"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.4066"
                        y3="-3.09279"
                        z3="1.90739"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.71261"
                        y3="-3.81035"
                        z3="1.53209"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.78655"
                        y3="-3.10702"
                        z3="-1.45065"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.58994"
                        y3="-3.39061"
                        z3="-0.16269"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.23997"
                        y3="-4.09018"
                        z3="0.00027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
               </bondArray>
               <formula concise="C 22 H 28 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.2311999999997</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/C22H28O7/c1-12-14-7-15(25)17-21(11-29-19(27)22(17,8-14)18(12)26)6-4-5-20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,25,20,21,14,18,13,26,24,17,23,28,16,12,11,9,19,22,15,8,10,6,7,2,3,4,5,1/CRV:1.3,9.3,12.3,13.3,18.3,19.3,23.1,24.1,26.1,27.1/rA:57OOO1O1OO1O1CCCCCCCCCCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s2s9;s10;s8;s11;s13;s1s8;s12s16;s3s10;s14;s15s20;s1s4s10;s16s19;s5s15;s15;s6s11;s23;s5s7;s28;s9;s11;s12;s13;s13;s14;s14;s16;s17;s17;s18;s18;s20;s20;s21;s21;s24;s24;s25;s25;s25;s26;s2;s27;s27;s29;s29;s29;/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-1570.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=000122739-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000122739</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000359 0.000107 0.095147 0.022814</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">-1.755837e-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">3171.0056265667</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">808</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">C22H28O7</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.447734"
                                 y3="-0.7922"
                                 z3="2.367119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.095631"
                                 y3="-2.354105"
                                 z3="-0.182608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.916979"
                                 y3="2.696484"
                                 z3="0.205787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.271003"
                                 y3="1.256514"
                                 z3="2.931504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.546325"
                                 y3="0.837395"
                                 z3="0.430438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.347413"
                                 y3="1.359417"
                                 z3="-1.711509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.738211"
                                 y3="1.982373"
                                 z3="-1.215351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.207595"
                                 y3="-1.426193"
                                 z3="-0.051949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.448205"
                                 y3="-0.530537"
                                 z3="-0.453501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.91901"
                                 y3="0.436996"
                                 z3="0.733459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.106006"
                                 y3="-0.543331"
                                 z3="-0.147958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.649076"
                                 y3="-1.272236"
                                 z3="-1.09784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.462353"
                                 y3="0.324742"
                                 z3="0.985753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.05994"
                                 y3="-2.682602"
                                 z3="-0.96846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.472217"
                                 y3="-1.331938"
                                 z3="0.067815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.022915"
                                 y3="0.823437"
                                 z3="-0.374438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.503254"
                                 y3="-1.908703"
                                 z3="1.387962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.806436"
                                 y3="-0.294827"
                                 z3="-1.447669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.859424"
                                 y3="1.880337"
                                 z3="0.121363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.246029"
                                 y3="-3.472797"
                                 z3="-0.710765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.511306"
                                 y3="-2.59423"
                                 z3="-0.843744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.189363"
                                 y3="0.356734"
                                 z3="2.073907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.155877"
                                 y3="2.05563"
                                 z3="-0.633729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.648973"
                                 y3="-0.414352"
                                 z3="-0.356288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.697893"
                                 y3="-1.714042"
                                 z3="1.56099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.150359"
                                 y3="0.135624"
                                 z3="-1.521519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.433493"
                                 y3="3.158725"
                                 z3="-1.371688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.054979"
                                 y3="2.005223"
                                 z3="-0.169255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.615641"
                                 y3="3.218293"
                                 z3="0.612614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.1077"
                                 y3="0.128575"
                                 z3="-1.280381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.080791"
                                 y3="0.269548"
                                 z3="0.599074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.298941"
                                 y3="-1.743854"
                                 z3="-2.039629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.737638"
                                 y3="1.010092"
                                 z3="1.806566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.779328"
                                 y3="-0.69843"
                                 z3="1.234737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.080659"
                                 y3="-2.372638"
                                 z3="-2.033124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.933548"
                                 y3="-3.342215"
                                 z3="-0.814165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.092127"
                                 y3="1.090364"
                                 z3="-0.323959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.508671"
                                 y3="-2.363292"
                                 z3="1.41481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.230955"
                                 y3="-2.627022"
                                 z3="1.769364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.737746"
                                 y3="-0.885774"
                                 z3="-1.561109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.606329"
                                 y3="0.167914"
                                 z3="-2.432686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.216216"
                                 y3="-3.941609"
                                 z3="0.291712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.306062"
                                 y3="-4.309155"
                                 z3="-1.433478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.408598"
                                 y3="-3.194194"
                                 z3="-0.594206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.624477"
                                 y3="-2.287465"
                                 z3="-1.904455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.640089"
                                 y3="-0.158733"
                                 z3="-1.432507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.616003"
                                 y3="-0.901647"
                                 z3="-0.128913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.777277"
                                 y3="-1.87371"
                                 z3="1.741468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.357169"
                                 y3="-0.91474"
                                 z3="2.238791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.185774"
                                 y3="-2.648333"
                                 z3="1.843908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.012984"
                                 y3="-0.539614"
                                 z3="-2.406851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.87762"
                                 y3="-2.808078"
                                 z3="-0.587216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.383532"
                                 y3="3.288089"
                                 z3="-1.903171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.695675"
                                 y3="3.967484"
                                 z3="-1.439584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.702374"
                                 y3="3.041896"
                                 z3="1.697078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.54843"
                                 y3="3.404866"
                                 z3="0.390247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.208725"
                                 y3="4.094926"
                                 z3="0.31429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2311999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28O7/c1-12-14-7-15(25)17-21(11-29-19(27)22(17,8-14)18(12)26)6-4-5-20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,25,20,21,14,18,13,26,24,17,23,28,16,12,11,9,19,22,15,8,10,6,7,2,3,4,5,1/CRV:1.3,9.3,12.3,13.3,18.3,19.3,23.1,24.1,26.1,27.1/rA:57OOO1O1OO1O1CCCCCCCCCCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s2s9;s10;s8;s11;s13;s1s8;s12s16;s3s10;s14;s15s20;s1s4s10;s16s19;s5s15;s15;s6s11;s23;s5s7;s28;s9;s11;s12;s13;s13;s14;s14;s16;s17;s17;s18;s18;s20;s20;s21;s21;s24;s24;s25;s25;s25;s26;s2;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2528925 0.1461892 0.1198470</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= 26565 NPrTT= 135114 LenC2= 23383 LenP2D= 72452.</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= 346 RedAO= T EigKep= 8.09D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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= 330 331 332 332 332 MxSgAt= 57 MxSgA2= 57.</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">-1379.29806632634</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.46991465264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171848326292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.57127090084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101356248204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.66117527706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.910095623785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.85601297898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.194837701930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.90654188098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050528901996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91504619667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008504315689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91648780965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001441612979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91654296447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055154817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91655250329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009538829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91692082902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000368325728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91692177206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000943042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91692129363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000478432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91692254510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001251462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91692258816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91692259062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91692259127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91692259139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.91692259151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</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">-1379.91692259</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">1.373359244973e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.565385803947e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.641104009815e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1823164516.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      383232 IEndB=      383232 NGot=  2818572288 MDV=  1016298561</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1016298561 LenY=  1016178404</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  60031 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 2818571368 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1822797970.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 60031 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 3.57D+02 4.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 1.59D+02 3.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 4.57D-01 5.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 2.64D-04 8.83D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 2.95D-08 8.63D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 3.60D-12 1.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 2.21D-15 2.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 803 with 174 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 243.42 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">256.508 -9.297 266.865 9.669 -5.844 206.877</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">399.515 0.958 485.552 9.097 -21.897 401.970</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">PT9525.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T13:44:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-18.80195 -18.79085 -18.79049 -18.77309 -18.76719 -18.75160 -18.74642 -10.02545 -10.01621 -9.99667 -9.99284 -9.98395 -9.95502 -9.94997 -9.94737 -9.94654 -9.94398 -9.93633 -9.93428 -9.93176 -9.92890 -9.92133 -9.91998 -9.91572 -9.91442 -9.91242 -9.91012 -9.88744 -9.88633 -1.00249 -0.99284 -0.96501 -0.96345 -0.95712 -0.93158 -0.91716 -0.81603 -0.79202 -0.75110 -0.72230 -0.71632 -0.70598 -0.68006 -0.67625 -0.66165 -0.62769 -0.62111 -0.60616 -0.60298 -0.59371 -0.56692 -0.54624 -0.53386 -0.52944 -0.50390 -0.49634 -0.48963 -0.47907 -0.46975 -0.46264 -0.44550 -0.44078 -0.43912 -0.42724 -0.42573 -0.41977 -0.41690 -0.40553 -0.40407 -0.40127 -0.39465 -0.39267 -0.38336 -0.38098 -0.37932 -0.37659 -0.37472 -0.36608 -0.36304 -0.36023 -0.35401 -0.35252 -0.34644 -0.34270 -0.34032 -0.33687 -0.33143 -0.32764 -0.32245 -0.31978 -0.31894 -0.31529 -0.30965 -0.30735 -0.30287 -0.29834 -0.29095 -0.28429 -0.27300 -0.26736 -0.25458 -0.24702 -0.24440 -0.24348 -0.21929 -0.21398 -0.20971 -0.20437</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="238">-0.10699 -0.08793 -0.04882 -0.02933 -0.00061 0.01405 0.03738 0.05033 0.05227 0.06249 0.06883 0.07703 0.07810 0.08555 0.08720 0.09318 0.09391 0.09868 0.10176 0.10483 0.11198 0.11487 0.12110 0.12145 0.12432 0.12942 0.13176 0.13500 0.13911 0.14396 0.14532 0.15154 0.15733 0.15900 0.16214 0.16647 0.16853 0.17150 0.17349 0.17478 0.18325 0.18403 0.19035 0.19095 0.19409 0.19734 0.20017 0.20479 0.20822 0.21432 0.21764 0.22156 0.22752 0.23498 0.23698 0.24099 0.24423 0.24463 0.25486 0.26225 0.26728 0.27384 0.27586 0.27804 0.28739 0.28824 0.29004 0.29502 0.30648 0.30881 0.31860 0.32292 0.32979 0.33403 0.33700 0.34644 0.34795 0.35482 0.35793 0.36070 0.36392 0.36756 0.37243 0.38000 0.38653 0.39379 0.39905 0.40392 0.41025 0.41423 0.42236 0.42308 0.43185 0.43659 0.43821 0.45075 0.46069 0.46445 0.46725 0.47578 0.47829 0.48209 0.48715 0.49981 0.50408 0.50679 0.51512 0.51964 0.52013 0.53936 0.54328 0.54548 0.55151 0.56061 0.56792 0.57597 0.58140 0.58996 0.59816 0.60531 0.61766 0.62912 0.63535 0.64318 0.65132 0.66131 0.67293 0.68592 0.71407 0.73307 0.73624 0.74513 0.75232 0.77032 0.77826 0.78782 0.80378 0.81102 0.81505 0.83632 0.84166 0.85353 0.86686 0.87216 0.87977 0.88598 0.88874 0.90405 0.90902 0.91508 0.92709 0.93365 0.94250 0.94710 0.96240 0.97527 0.98233 0.99048 0.99886 1.00299 1.01728 1.02581 1.03004 1.03215 1.04671 1.05792 1.06776 1.06805 1.08267 1.09226 1.10839 1.11667 1.12248 1.13993 1.14888 1.15771 1.16480 1.17765 1.18492 1.18651 1.19122 1.20190 1.21379 1.22293 1.23461 1.24334 1.26077 1.26680 1.27086 1.28552 1.30454 1.31228 1.33010 1.34256 1.35134 1.37354 1.41384 1.45781 1.47621 1.53769 1.56845 1.59505 1.66160 1.71304 1.75746 1.78447 1.80203 1.82586 1.84937 22.36712 22.38813 22.44599 22.48722 22.51014 22.54990 22.55636 22.58596 22.60714 22.61692 22.62455 22.63156 22.64384 22.65256 22.66605 22.67690 22.68751 22.69134 22.71427 22.72665 22.74718 22.76645 41.50802 41.52018 41.53245 41.53501 41.55998 41.58015 41.59510</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O 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 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.196558 -0.469945 -0.138160 -0.203092 -0.267506 -0.167123 -0.251532 0.329366 -0.238482 0.039692 -0.262592 -0.099566 -0.596576 -0.523253 0.332641 -0.281067 -0.469749 -0.513588 -0.096211 -0.461808 -0.482543 0.139328 0.564027 -0.400504 -0.744500 -0.206251 -0.761327 0.318823 -0.756930 0.290384 0.323404 0.215387 0.280832 0.268653 0.195144 0.253282 0.255099 0.288448 0.222957 0.217134 0.231491 0.208091 0.210488 0.216163 0.206381 0.255697 0.230306 0.220329 0.270412 0.198080 0.196725 0.345498 0.237252 0.266811 0.242121 0.283349 0.235073</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O 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 C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.196558 -0.124447 -0.138160 -0.203092 -0.267506 -0.167123 -0.251532 0.329366 0.051902 0.039692 0.060812 0.115821 -0.047091 -0.074827 0.332641 -0.025969 0.041656 -0.064963 -0.096211 -0.043229 -0.060000 0.139328 0.564027 0.085498 -0.055679 -0.009527 -0.257264 0.318823 0.003612</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.47057995e+00 -2.88219984e+00 -1.64800925e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.56507836e+02 -9.29710535e+00 2.66864503e+02 9.66859970e+00 -5.84438919e+00 2.06877184e+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">-11.1994 -6.2547 -0.0002 0.0004 0.0007 9.6504 19.1994 32.8310 40.5967</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="165">18.9600 32.6500 40.5454 52.1910 70.0009 79.1771 82.8700 94.8353 114.8899 122.3245 135.3554 141.0094 148.6511 165.8608 172.9383 191.4995 201.9324 204.3890 228.7652 243.9835 253.5088 258.8992 267.5474 280.9867 286.8852 291.1409 300.4065 315.2297 330.6540 354.3043 372.6756 383.8709 395.4120 414.5049 434.8100 440.3282 451.2024 469.7816 477.5610 482.3900 520.0212 530.2122 539.3089 559.9134 570.5134 606.4227 620.1088 634.0601 649.6578 675.1641 681.6033 712.6390 730.5291 751.8004 782.4353 803.4637 815.3335 821.8684 838.1335 849.4067 854.4226 878.7033 897.1035 906.7143 911.2513 929.8806 933.3925 937.8605 948.5036 961.5511 964.0979 982.6447 994.0681 994.5260 996.4865 1004.2629 1011.5689 1020.3674 1029.4534 1043.3901 1049.6594 1053.2869 1060.6887 1067.8959 1079.9059 1096.8228 1104.4203 1119.2630 1143.8195 1151.2036 1162.1414 1172.9615 1184.2465 1188.5407 1197.7149 1205.3203 1207.0069 1221.9395 1229.3812 1236.2362 1257.3793 1264.3253 1269.7645 1284.1293 1291.0717 1303.3124 1312.2395 1316.2900 1321.3146 1331.2420 1341.3489 1343.9008 1348.8550 1350.1737 1354.7196 1362.2230 1379.3475 1383.3502 1400.5171 1404.5008 1419.7902 1452.1008 1457.0344 1460.3357 1467.2196 1468.6912 1476.8142 1478.9137 1485.8948 1488.9067 1492.3586 1508.2841 1623.5231 1629.5610 1654.3196 1660.3371 1681.2116 2845.8176 2941.8281 2964.1913 2966.1788 2973.4448 2982.7145 2987.7041 2992.3064 2993.8600 3002.3316 3023.2999 3029.9171 3035.5684 3036.5441 3037.4948 3043.3355 3046.3857 3050.2211 3055.6103 3078.6401 3088.5657 3095.4858 3110.4478 3114.6675 3142.1388 3150.9273 3196.6294 3557.8826</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">6.0922 6.3029 5.2241 5.1644 4.7235 6.2443 5.8754 3.7667 3.0308 1.0635 3.0107 4.7889 2.3439 5.9318 4.0381 4.2543 4.3755 3.9933 4.5706 3.2470 4.7963 4.0984 2.9225 1.3580 2.8969 2.8717 2.9600 2.5679 3.7247 2.5250 2.5885 3.0920 2.8278 2.9748 3.2176 4.8281 3.3305 3.2624 3.0256 2.9898 2.7287 4.9897 3.3875 3.3010 3.6732 4.6288 4.1815 3.9877 4.2656 2.8844 3.5754 2.7553 2.9179 3.3180 3.7134 3.1168 3.5216 3.8126 2.5381 1.6295 3.4259 2.6136 2.6906 3.2283 2.4534 2.3225 2.2073 2.1479 2.3746 1.8585 3.2102 4.0431 2.1256 1.5834 1.6826 2.3654 2.2737 2.8426 3.5184 1.6951 3.6946 2.8353 1.8467 1.9322 2.4838 1.9713 2.0002 3.5870 1.7951 1.9050 1.8477 2.2519 1.5581 1.5990 2.6992 1.4410 1.8244 1.4618 1.7149 1.3050 1.3819 2.1729 1.3345 1.3462 1.3649 1.4642 1.4598 1.2995 1.4409 1.4249 1.4233 1.4175 1.2948 1.3352 1.3985 1.3319 1.4312 1.2526 1.1940 1.1873 1.1844 1.0544 1.0553 1.0867 1.0621 1.0733 1.0802 1.0768 1.0758 1.0774 1.0827 1.0670 11.4765 8.1625 8.7417 9.5783 8.2577 1.0816 1.0815 1.0618 1.0733 1.0636 1.0746 1.0626 1.0458 1.0505 1.0382 1.0971 1.0658 1.0852 1.0816 1.0960 1.0841 1.1008 1.0871 1.1057 1.0954 1.0612 1.0949 1.1000 1.1028 1.1018 1.0951 1.1151 1.0661</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="165">0.4638 4.1364 0.9883 3.9035 3.3057 6.2558 4.9414 0.0937 3.1367 0.1800 0.5281 1.9633 4.1900 0.8407 1.2276 0.9857 1.7581 1.6006 6.3977 0.2493 10.0806 8.5236 13.0709 91.2541 34.0865 4.0078 3.5883 2.8643 1.6629 0.7852 3.3878 3.4350 1.8882 0.5366 4.0081 1.4385 5.5886 10.0269 0.5530 0.3116 3.1892 2.3051 2.8272 6.2128 3.4978 0.4576 6.3827 4.9363 3.8047 8.9800 2.3515 0.3500 2.5836 1.1158 5.9890 7.2084 16.5769 32.8418 6.4566 16.3382 12.3352 6.1605 23.8150 47.2368 7.3500 8.9398 17.7420 7.2141 10.1955 1.7435 41.2232 41.8583 32.5599 27.9526 48.0446 114.7810 11.4584 27.1713 5.3029 10.0398 16.3591 8.1776 27.9557 13.3023 46.7862 0.6306 7.0307 22.4527 21.9933 81.0688 58.0236 26.2144 36.5469 54.6011 170.6946 86.0320 20.5522 0.2649 10.7185 2.5900 50.4407 38.1674 4.8223 1.4037 9.6415 10.4522 0.4425 14.9421 4.2327 15.1882 4.9682 1.8845 4.9313 2.9176 3.5537 5.6229 2.0833 58.1531 13.5835 5.6871 30.4922 21.4413 18.9380 12.5181 5.4718 3.8358 11.1668 8.9466 5.0671 37.1303 14.7050 20.4094 91.1958 89.5325 165.4160 205.7008 94.8534 71.4484 5.4894 31.5827 22.9301 9.5338 77.1060 26.8540 14.8366 34.0781 2.5545 45.0463 10.6284 14.3179 26.2245 9.8675 2.9211 40.3520 42.1238 32.8583 47.7337 7.9777 5.5987 16.2478 3.5357 12.1612 20.5016 3.5441 4.5703</array>
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         </module>
      </module>
   </module>
</module>
