<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000125321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jul-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="-0.4698"
                        y3="-0.7035"
                        z3="1.4937"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.2862"
                        y3="-0.1825"
                        z3="-1.1185"/>
                  <atom elementType="O" id="a3" x3="1.8922" y3="0.3920" z3="2.6360"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.5103"
                        y3="-2.8305"
                        z3="1.0860"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.3134"
                        y3="-3.1248"
                        z3="-1.2987"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-7.3060"
                        y3="2.6570"
                        z3="-0.6137"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.4802"
                        y3="0.9695"
                        z3="-2.2044"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.6073"
                        y3="2.9472"
                        z3="-0.2577"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.6087"
                        y3="-1.7925"
                        z3="0.6984"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6231"
                        y3="-1.5641"
                        z3="1.8461"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.5217"
                        y3="0.2751"
                        z3="0.2384"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1710"
                        y3="0.4032"
                        z3="0.9580"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.3625"
                        y3="-0.5078"
                        z3="0.1146"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.0952"
                        y3="-1.0234"
                        z3="0.3271"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.5280"
                        y3="-1.8052"
                        z3="-0.6813"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.8426"
                        y3="-2.3209"
                        z3="-0.5006"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.4071"
                        y3="-0.5356"
                        z3="0.4265"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.2835"
                        y3="1.5892"
                        z3="0.1900"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.3583"
                        y3="-0.8858"
                        z3="3.0006"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.0514"
                        y3="-0.7761"
                        z3="-1.0588"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.5054"
                        y3="0.4601"
                        z3="1.4117"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.2322"
                        y3="-2.0767"
                        z3="-1.8699"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.5113"
                        y3="-1.5529"
                        z3="-2.0650"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.6110"
                        y3="1.4181"
                        z3="-0.5588"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.0941"
                        y3="-0.3474"
                        z3="-0.7840"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.5146"
                        y3="2.1307"
                        z3="1.6051"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.2353"
                        y3="1.6289"
                        z3="1.1713"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.8303"
                        y3="0.8158"
                        z3="-1.0169"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.8971"
                        y3="1.8056"
                        z3="-0.0412"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.7582"
                        y3="1.5977"
                        z3="-3.2617"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.9807"
                        y3="2.9396"
                        z3="0.1276"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.2059"
                        y3="-2.5130"
                        z3="2.2106"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.1302"
                        y3="-0.4977"
                        z3="0.7308"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.2361"
                        y3="0.0825"
                        z3="2.0015"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.7536"
                        y3="1.4141"
                        z3="0.9001"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.6965"
                        y3="2.3370"
                        z3="-0.3605"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.6601"
                        y3="-0.7021"
                        z3="3.8249"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.1712"
                        y3="-1.5097"
                        z3="3.3907"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.7896"
                        y3="-2.6819"
                        z3="-2.6568"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.0569"
                        y3="-1.7501"
                        z3="-2.9811"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.4444"
                        y3="1.0841"
                        z3="-1.5879"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.2525"
                        y3="0.6869"
                        z3="-0.0551"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.9880"
                        y3="-3.5978"
                        z3="1.3765"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.0643"
                        y3="-1.1111"
                        z3="-1.5571"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.5726"
                        y3="2.3353"
                        z3="2.1229"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.0872"
                        y3="1.4195"
                        z3="2.2105"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.0709"
                        y3="3.0737"
                        z3="1.5815"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.2910"
                        y3="2.4013"
                        z3="1.9351"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.1378"
                        y3="2.4969"
                        z3="-1.0910"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.4681"
                        y3="2.6147"
                        z3="-2.9794"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.8705"
                        y3="1.0118"
                        z3="-3.5207"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.4103"
                        y3="1.6506"
                        z3="-4.1377"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.5307"
                        y3="2.1686"
                        z3="-0.4211"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.0754"
                        y3="2.7740"
                        z3="1.2055"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.4100"
                        y3="3.9153"
                        z3="-0.1155"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <formula concise="C 23 H 24 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.2412999999997</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/C23H24O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,11,16,20,24,26H,6,9-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,30,31,22,23,12,25,27,24,19,18,15,13,17,20,11,21,28,29,10,14,16,9,6,5,4,7,8,3,2,1/CRV:4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,22.3,25.1/rA:55OOOOO1OOOCCCCC3C3C3C3C3CCC3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1s9;s2;s11;s12;s1s13;s14;s5s9s15;s9;s11;s3s10;s2s13;s3s17;s15;s20s22;s6s18;s17;s18;s21;s7s25;s8s27s28;s7;s8;s10;s11;s12;s12;s18;s19;s19;s22;s23;s24;s24;s4;s25;s26;s26;s26;s27;s6;s30;s30;s30;s31;s31;s31;/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-11786.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=000125321.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000125321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 17 17 18 18 18 19 19 20 21 22 22 23 24 24 25 25 26 26 26 27 27 28 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">10 14 11 20 19 21 9 43 16 24 49 28 30 29 31 10 16 17 19 32 12 18 33 13 34 35 14 20 15 16 22 21 25 24 26 36 37 38 23 27 23 39 40 41 42 28 44 45 46 47 29 48 29 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.435 1.3618 1.4512 1.3714 1.432 1.371 1.4285 0.9726 1.2267 1.4216 0.9723 1.3624 1.4261 1.3618 1.4264 1.53 1.5178 1.5137 1.5276 1.0988 1.5358 1.5197 1.1 1.4815 1.0936 1.0952 1.3846 1.3869 1.3964 1.4755 1.408 1.4042 1.4045 1.5337 1.5327 1.0986 1.0958 1.0965 1.3811 1.3988 1.3959 1.0869 1.0843 1.0947 1.0954 1.3962 1.0871 1.0942 1.0955 1.0951 1.3926 1.0877 1.3915 1.0946 1.0947 1.0933 1.0945 1.0947 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">10 11 19 9 24 28 29 4 4 4 10 10 16 1 1 1 9 9 19 2 2 2 12 12 18 11 11 11 13 13 34 12 12 14 1 1 13 14 14 16 5 5 9 9 9 21 11 11 11 24 24 26 3 3 3 10 10 37 2 2 13 3 3 17 15 15 23 20 20 22 6 6 6 18 18 41 17 17 28 18 18 18 45 45 46 21 21 29 7 7 25 8 8 27 7 7 7 50 50 51 8 8 8 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 3 4 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">14 20 21 43 49 30 31 10 16 17 16 17 17 9 19 32 19 32 32 12 18 33 18 33 33 13 34 35 34 35 35 14 20 20 13 15 15 16 22 22 9 15 15 21 25 25 24 26 36 26 36 36 10 37 38 37 38 38 13 23 23 17 27 27 23 39 39 22 40 40 18 41 42 41 42 42 28 44 44 45 46 47 46 47 47 29 48 48 25 29 29 27 28 28 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">114.7881 103.9987 116.0044 108.383 107.0799 117.0262 117.0464 108.1512 106.2571 108.6153 108.6268 110.5227 114.4195 113.3241 106.6095 108.0714 108.8558 111.3782 108.3907 108.7648 108.9187 106.6659 112.5609 109.5956 110.1487 99.3187 111.7325 112.7929 113.2884 109.2379 110.1089 129.8747 109.2405 120.8281 117.6686 124.308 117.999 118.9838 120.9607 120.0383 123.255 120.3883 116.3544 119.9808 121.6064 118.388 110.6688 110.5899 109.6772 111.0805 107.0844 107.6222 112.5335 106.23 108.7778 109.6524 111.9035 107.4665 113.6003 124.322 122.0693 124.0576 115.3642 120.5609 120.2608 120.9895 118.7434 117.8758 121.4001 120.7237 110.1691 107.6978 108.2514 111.1792 110.9076 108.5264 120.8858 120.3559 118.7579 111.9107 111.0796 111.1569 108.0496 106.6486 107.7829 120.2404 119.96 119.7989 119.4014 120.533 120.0655 119.5131 120.6555 119.8312 110.6245 110.4986 108.2621 110.0828 108.6479 108.6617 110.6191 110.4922 108.2544 110.0964 108.6537 108.6617</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="155">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">14 14 14 10 10 20 20 20 11 11 21 21 21 19 19 43 43 43 49 49 49 30 30 28 28 28 31 31 29 29 29 4 4 4 16 16 16 17 17 17 4 4 10 10 17 17 4 4 10 10 16 16 1 1 1 9 9 9 32 32 32 2 2 2 18 18 18 33 33 33 2 2 2 12 12 12 33 33 33 11 11 34 34 35 35 12 12 20 20 12 12 14 14 1 1 13 13 14 14 22 22 14 14 16 16 9 9 25 25 9 9 21 21 11 11 11 26 26 26 36 36 36 11 11 11 24 24 24 36 36 36 2 2 13 13 3 3 17 17 15 15 39 39 17 17 44 44 21 21 48 48 7 7 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="155">10 10 10 14 14 11 11 11 20 20 19 19 19 21 21 9 9 9 24 24 24 28 28 30 30 30 29 29 31 31 31 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 16 16 16 16 22 22 22 22 21 21 21 21 25 25 25 25 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 23 23 23 23 27 27 27 27 23 23 23 23 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">9 19 32 13 15 12 18 33 13 23 10 37 38 17 27 10 16 17 18 41 42 25 29 50 51 52 27 28 53 54 55 1 19 32 1 19 32 1 19 32 5 15 5 15 5 15 21 25 21 25 21 25 3 37 38 3 37 38 3 37 38 13 34 35 13 34 35 13 34 35 24 26 36 24 26 36 24 26 36 14 20 14 20 14 20 1 15 1 15 2 23 2 23 16 22 16 22 5 9 5 9 23 39 23 39 3 27 3 27 28 44 28 44 6 41 42 6 41 42 6 41 42 45 46 47 45 46 47 45 46 47 22 40 22 40 29 48 29 48 20 40 20 40 7 29 7 29 8 28 8 28 8 27 8 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="155">48.9166 168.6449 -75.0183 161.7081 -20.1297 21.6338 144.6438 -96.4944 -12.4245 168.6158 -43.153 -163.1529 81.4334 12.9278 -168.5842 52.3776 -64.0925 172.3599 -179.7177 58.8682 -58.2885 90.047 -89.9982 60.8215 -61.3463 179.766 89.8297 -89.9993 60.6263 -61.5506 179.57 -170.1659 71.3974 -48.0555 -55.2432 -173.68 66.8672 71.0562 -47.3806 -166.8335 -29.9783 150.5665 -146.1286 34.4162 89.8613 -89.5939 -98.4899 79.6654 20.0056 -161.8391 142.9971 -38.8476 -61.4332 56.5672 175.717 61.1466 179.147 -61.7032 -177.5566 -59.5562 59.5936 -21.9173 -141.6999 93.6223 -142.7113 97.5061 -27.1717 94.3435 -25.439 -150.1169 58.2569 -178.213 -59.6715 178.9626 -57.5073 61.0342 -58.4026 65.1276 -176.3309 -168.4681 14.3057 -49.839 132.9348 73.2984 -103.9278 2.1319 -176.1489 179.0818 0.8011 -1.9297 177.0564 -179.4509 -0.4648 -0.5741 -179.0679 177.5825 -0.9113 172.1529 -8.3753 -9.3391 170.1328 0.6804 179.7542 -177.7977 1.2761 -1.3136 -179.727 -179.5278 2.0588 -179.7513 -0.0074 -1.5675 178.1764 -179.2044 -59.8878 60.962 57.5486 176.8652 -62.285 -59.7033 59.6133 -179.5369 61.3688 -59.4917 -179.5015 -175.339 63.8005 -56.2093 -58.4156 -179.2762 60.714 179.0791 -0.694 0.2041 -179.569 -179.8786 0.4169 -1.3333 178.9622 -0.3088 179.4659 -179.4032 0.3715 -179.7076 0.3374 0.5445 -179.4105 -179.7682 0.0621 -0.0632 179.7671 0.3065 -179.5218 -179.7389 0.4327</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">330</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 27495 NPrTT= 141438 LenC2= 21679 LenP2D= 65415.</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= 358 RedAO= T EigKep= 2.04D-04 NBF= 358</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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 12 out of a maximum of 330</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=""
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="320">-0.00011 0.00074 -0.00077 0.00020 0.00037 0.00023 0.00096 -0.00030 -0.00011 0.00019 0.00001 0.00037 0.00011 0.00040 0.00029 -0.00025 -0.00069 -0.00007 -0.00007 0.00004 0.00019 0.00032 -0.00001 -0.00018 0.00002 0.00006 -0.00017 0.00014 -0.00015 0.00022 0.00014 -0.00017 0.00007 -0.00001 -0.00010 -0.00002 0.00000 -0.00011 -0.00008 0.00013 -0.00003 0.00003 -0.00001 -0.00008 -0.00004 -0.00014 0.00002 0.00000 0.00002 0.00003 -0.00010 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00008 -0.00001 0.00002 -0.00102 0.00023 0.00008 -0.00052 -0.00005 -0.00049 0.00002 -0.00032 0.00007 -0.00013 0.00025 -0.00009 0.00020 -0.00059 -0.00002 0.00020 0.00013 -0.00002 0.00031 0.00007 0.00052 0.00038 -0.00057 -0.00018 -0.00009 0.00005 0.00011 -0.00012 0.00013 0.00009 -0.00025 0.00032 -0.00003 -0.00030 0.00012 -0.00038 0.00026 0.00039 -0.00006 -0.00032 0.00051 -0.00027 -0.00024 -0.00025 0.00030 -0.00004 0.00039 -0.00022 -0.00002 -0.00004 -0.00008 -0.00004 -0.00017 -0.00004 -0.00021 0.00005 0.00017 0.00019 -0.00016 -0.00006 0.00022 0.00023 -0.00029 0.00006 -0.00004 -0.00032 0.00036 -0.00008 -0.00009 0.00017 -0.00024 0.00011 -0.00014 0.00012 -0.00003 0.00017 -0.00002 -0.00027 0.00028 0.00001 -0.00004 0.00004 -0.00005 0.00004 0.00001 -0.00003 -0.00021 0.00025 0.00002 -0.00010 0.00009 -0.00019 0.00020 -0.00005 -0.00014 0.00004 0.00000 -0.00001 0.00005 0.00007 -0.00001 -0.00018 -0.00007 0.00005 0.00013 0.00008 0.00406 0.00385 0.00431 -0.00338 -0.00430 -0.00069 -0.00103 -0.00069 0.00052 0.00062 0.00140 0.00146 0.00136 -0.00157 -0.00154 0.00078 0.00062 0.00041 -0.00060 -0.00066 -0.00086 -0.00065 -0.00031 -0.00040 -0.00031 -0.00042 0.00071 -0.00032 -0.00234 -0.00228 -0.00223 -0.00164 -0.00131 -0.00176 -0.00160 -0.00128 -0.00173 -0.00124 -0.00092 -0.00137 -0.00180 -0.00155 -0.00159 -0.00134 -0.00179 -0.00154 0.00105 0.00139 0.00052 0.00086 0.00091 0.00125 0.00052 0.00039 0.00077 -0.00013 -0.00026 0.00012 0.00013 0.00000 0.00038 0.00058 0.00033 0.00066 0.00021 -0.00003 0.00030 0.00098 0.00073 0.00106 -0.00029 -0.00022 -0.00041 -0.00019 -0.00012 -0.00030 -0.00099 -0.00092 -0.00110 -0.00082 -0.00032 -0.00060 -0.00010 -0.00076 -0.00026 -0.00060 0.00029 -0.00114 -0.00024 -0.00015 -0.00025 0.00027 0.00017 0.00147 0.00116 0.00052 0.00021 0.00181 0.00155 0.00212 0.00186 -0.00010 0.00001 -0.00042 -0.00032 0.00064 0.00061 0.00031 0.00028 -0.00019 -0.00031 0.00014 0.00002 -0.00077 -0.00071 -0.00044 -0.00074 -0.00068 -0.00041 -0.00062 -0.00057 -0.00029 0.00032 0.00041 0.00040 0.00064 0.00073 0.00072 0.00049 0.00059 0.00058 -0.00016 -0.00021 -0.00005 -0.00009 -0.00027 -0.00061 -0.00024 -0.00057 0.00001 0.00006 -0.00009 -0.00005 -0.00025 -0.00058 -0.00013 -0.00046 -0.00121 -0.00021 -0.00088 0.00012 0.00132 0.00027 0.00166 0.00061</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="320">2.81505 2.63770 2.89508 2.62784 2.78523 2.65717 2.77965 1.89051 2.40847 2.78352 1.86908 2.67960 2.79971 2.66718 2.80303 2.91861 2.92769 2.88782 2.87805 2.09313 2.94990 2.90155 2.09447 2.86352 2.08427 2.09132 2.64666 2.66766 2.71429 2.75888 2.69689 2.68810 2.67564 2.90913 2.92430 2.09423 2.08030 2.09108 2.67623 2.66809 2.64960 2.06923 2.06402 2.09245 2.10413 2.65416 2.06944 2.08727 2.09319 2.08174 2.65679 2.06543 2.70057 2.08918 2.09144 2.08022 2.08666 2.09072 2.07970 2.03470 1.87514 2.03454 1.84069 1.90905 1.98820 2.00673 1.83673 1.89443 1.94802 1.91921 1.92079 1.94171 1.95627 1.86565 1.89322 1.92804 1.89714 1.92324 1.84328 1.90245 1.82093 2.01973 1.93886 1.92569 1.79653 1.95216 1.94262 1.96808 1.93502 1.87078 2.29051 1.91337 2.07892 2.04939 2.14843 2.08537 2.09223 2.08299 2.10740 2.06236 2.18632 2.03435 2.09422 2.12444 2.06387 1.93484 1.92141 1.89215 1.93704 1.87474 1.90226 1.96592 1.82959 1.90937 1.94469 1.88629 1.92795 1.96849 2.16119 2.15348 2.15966 2.01454 2.10897 2.12747 2.04582 2.10982 2.03791 2.11105 2.13422 1.86054 1.93959 1.93094 1.91512 1.91685 1.90060 2.12163 2.10267 2.05885 1.95042 1.93699 1.90753 1.88775 1.89499 1.88452 2.09736 2.09607 2.08955 2.07391 2.12481 2.08394 2.05810 2.13412 2.09003 1.93601 1.92244 1.84198 1.91602 1.92803 1.91830 1.93717 1.91650 1.83775 1.91840 1.93402 1.91863 0.76406 2.87895 -1.33070 2.88527 -0.25653 0.20489 2.38565 -1.84051 -0.11097 3.02217 -0.66277 -2.78014 1.43542 0.16963 -2.96810 2.53441 0.48045 -1.66569 3.00026 0.91410 -1.19950 1.97526 -1.20136 1.02730 -1.09762 3.11580 2.10522 -1.08278 0.98338 -1.14131 3.07714 -2.97231 1.23234 -0.87983 -0.93519 -3.01372 1.15729 1.20975 -0.86879 -2.98096 -0.51687 2.64250 -2.51754 0.64183 1.63307 -1.49075 -1.62876 1.47305 0.40382 -2.77756 2.53548 -0.64590 -1.10407 0.94639 3.06769 1.02863 3.07909 -1.08280 3.12520 -1.10753 1.01377 -0.21411 -2.33153 1.85945 -2.31995 1.84582 -0.24639 1.74997 -0.36744 -2.45965 0.92156 3.07161 -1.13219 2.99511 -1.13803 0.94136 -1.06820 1.08184 -3.12196 -3.01445 0.15807 -0.90790 2.26462 1.18987 -1.92079 0.04672 -3.09467 -3.12821 0.01358 -0.03428 3.11572 3.13393 0.00075 -0.05972 3.11774 3.08166 -0.02407 3.00213 -0.15866 -0.17584 2.94656 0.02086 -3.13449 -3.08455 0.04328 -0.04564 3.09190 3.13437 -0.01127 -3.10338 0.04750 -0.00091 -3.13321 -3.10414 -1.00218 1.08649 1.03804 3.14000 -1.05452 -1.03979 1.06217 -3.13235 1.08539 -1.02338 -3.09990 -3.04904 1.12538 -0.95113 -0.98782 -3.09658 1.11008 -3.13659 0.00410 -0.00434 3.13636 3.13614 0.01606 -0.00172 -3.12180 -0.00669 3.13581 -3.13403 0.00847 3.13297 0.02558 -0.01768 -3.12508 3.12304 0.02664 -0.03998 -3.13639 0.04410 3.13847 -3.13272 -0.03836</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000228 0.000033 0.006712 0.001546</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.609455e-06</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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 17 17 18 18 18 19 19 20 21 22 22 23 24 24 25 25 26 26 26 27 27 28 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">10 14 11 20 19 21 9 43 16 24 49 28 30 29 31 10 16 17 19 32 12 18 33 13 34 35 14 20 15 16 22 21 25 24 26 36 37 38 23 27 23 39 40 41 42 28 44 45 46 47 29 48 29 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4897 1.3954 1.5324 1.3905 1.4737 1.406 1.4704 1.0006 1.2746 1.4729 0.9891 1.4178 1.4815 1.4112 1.4831 1.5446 1.5496 1.5282 1.523 1.1076 1.5609 1.5353 1.1084 1.5154 1.1029 1.1066 1.4006 1.4116 1.4364 1.4598 1.4271 1.4226 1.4159 1.5395 1.5475 1.1082 1.1008 1.1066 1.4162 1.4118 1.4021 1.095 1.0922 1.1073 1.1135 1.4046 1.0951 1.1045 1.1077 1.1016 1.406 1.093 1.4291 1.1055 1.1067 1.1008 1.1043 1.1064 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-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|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">10 11 19 9 24 28 29 4 4 4 10 10 16 1 1 1 9 9 19 2 2 2 12 12 18 11 11 11 13 13 34 12 12 14 1 1 13 14 14 16 5 5 9 9 9 21 11 11 11 24 24 26 3 3 3 10 10 37 2 2 13 3 3 17 15 15 23 20 20 22 6 6 6 18 18 41 17 17 28 18 18 18 45 45 46 21 21 29 7 7 25 8 8 27 7 7 7 50 50 51 8 8 8 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 3 4 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">14 20 21 43 49 30 31 10 16 17 16 17 17 9 19 32 19 32 32 12 18 33 18 33 33 13 34 35 34 35 35 14 20 20 13 15 15 16 22 22 9 15 15 21 25 25 24 26 36 26 36 36 10 37 38 37 38 38 13 23 23 17 27 27 23 39 39 22 40 40 18 41 42 41 42 42 28 44 44 45 46 47 46 47 47 29 48 48 25 29 29 27 28 28 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">116.6387 107.4244 116.566 105.4935 109.3837 113.9438 114.976 105.2551 108.5386 111.621 109.9486 110.0579 111.2402 112.1197 106.895 108.4619 110.461 108.6987 110.1762 105.6082 108.9723 104.31 115.7548 111.0987 110.3386 102.9304 111.8444 111.3107 112.7553 110.8629 107.2021 131.2179 109.6298 119.1307 117.4144 123.1178 119.4678 119.8534 119.3501 120.7635 118.1355 125.2827 116.5733 120.004 121.704 118.2534 110.8359 110.1012 108.4132 110.9861 107.4196 108.9933 112.6481 104.8297 109.4108 111.4198 108.0668 110.4525 112.795 123.8306 123.3725 123.7262 115.4417 120.8318 121.897 117.2349 120.8633 116.7685 120.9594 122.2721 106.6148 111.124 110.6432 109.7213 109.8288 108.8862 121.5613 120.4895 117.947 111.7504 110.9841 109.2911 108.163 108.5723 107.9747 120.1718 120.1081 119.7083 118.8254 121.7486 119.3954 117.9316 122.2648 119.7528 110.9331 110.1459 105.5378 109.7806 110.4649 109.9063 110.992 109.818 105.2997 109.9133 110.8037 109.9247</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="154">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">14 14 14 10 10 20 20 20 11 11 21 21 21 19 19 43 43 43 49 49 49 30 30 28 28 28 31 31 29 29 29 4 4 4 16 16 16 17 17 17 4 4 10 10 17 17 4 4 10 10 16 16 1 1 1 9 9 9 32 32 32 2 2 2 18 18 18 33 33 33 2 2 2 12 12 12 33 33 33 11 11 34 34 35 35 12 12 20 20 12 12 14 14 1 1 13 13 14 14 22 22 14 14 16 16 9 9 25 25 9 9 21 21 11 11 11 26 26 26 36 36 36 11 11 11 24 24 24 36 36 36 2 2 13 13 3 3 17 17 15 15 39 39 17 17 44 44 21 21 48 48 7 7 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">10 10 10 14 14 11 11 11 20 20 19 19 19 21 21 9 9 9 24 24 24 28 28 30 30 30 29 29 31 31 31 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 16 16 16 16 22 22 22 22 21 21 21 21 25 25 25 25 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 23 23 23 23 27 27 27 27 23 23 23 23 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">9 19 32 13 15 12 18 33 13 23 10 37 38 17 27 10 16 17 18 41 42 25 29 50 51 52 27 28 53 54 55 1 19 32 1 19 32 1 19 32 5 15 5 15 5 15 21 25 21 25 21 25 3 37 38 3 37 38 3 37 38 13 34 35 13 34 35 13 34 35 24 26 36 24 26 36 24 26 36 14 20 14 20 14 20 1 15 1 15 2 23 2 23 16 22 16 22 5 9 5 9 23 39 23 39 3 27 3 27 28 44 28 44 6 41 42 6 41 42 6 41 42 45 46 47 45 46 47 45 46 47 22 40 22 40 29 48 29 48 20 40 20 40 7 29 7 29 8 28 8 28 8 27 8</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="154">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.4698"
                                 y3="-0.7035"
                                 z3="1.4937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.2862"
                                 y3="-0.1825"
                                 z3="-1.1185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.8922" y3="0.3920" z3="2.6360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.5103"
                                 y3="-2.8305"
                                 z3="1.0860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.3134"
                                 y3="-3.1248"
                                 z3="-1.2987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.3060"
                                 y3="2.6570"
                                 z3="-0.6137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.4802"
                                 y3="0.9695"
                                 z3="-2.2044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.6073"
                                 y3="2.9472"
                                 z3="-0.2577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.6087"
                                 y3="-1.7925"
                                 z3="0.6984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.6231"
                                 y3="-1.5641"
                                 z3="1.8461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.5217"
                                 y3="0.2751"
                                 z3="0.2384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1710"
                                 y3="0.4032"
                                 z3="0.9580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.3625"
                                 y3="-0.5078"
                                 z3="0.1146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.0952"
                                 y3="-1.0234"
                                 z3="0.3271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.5280"
                                 y3="-1.8052"
                                 z3="-0.6813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.8426"
                                 y3="-2.3209"
                                 z3="-0.5006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.4071"
                                 y3="-0.5356"
                                 z3="0.4265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.2835"
                                 y3="1.5892"
                                 z3="0.1900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.3583"
                                 y3="-0.8858"
                                 z3="3.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.0514"
                                 y3="-0.7761"
                                 z3="-1.0588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.5054"
                                 y3="0.4601"
                                 z3="1.4117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.2322"
                                 y3="-2.0767"
                                 z3="-1.8699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.5113"
                                 y3="-1.5529"
                                 z3="-2.0650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.6110"
                                 y3="1.4181"
                                 z3="-0.5588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.0941"
                                 y3="-0.3474"
                                 z3="-0.7840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.5146"
                                 y3="2.1307"
                                 z3="1.6051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.2353"
                                 y3="1.6289"
                                 z3="1.1713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.8303"
                                 y3="0.8158"
                                 z3="-1.0169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.8971"
                                 y3="1.8056"
                                 z3="-0.0412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.7582"
                                 y3="1.5977"
                                 z3="-3.2617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.9807"
                                 y3="2.9396"
                                 z3="0.1276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.2059"
                                 y3="-2.5130"
                                 z3="2.2106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.1302"
                                 y3="-0.4977"
                                 z3="0.7308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.2361"
                                 y3="0.0825"
                                 z3="2.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.7536"
                                 y3="1.4141"
                                 z3="0.9001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.6965"
                                 y3="2.3370"
                                 z3="-0.3605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.6601"
                                 y3="-0.7021"
                                 z3="3.8249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.1712"
                                 y3="-1.5097"
                                 z3="3.3907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.7896"
                                 y3="-2.6819"
                                 z3="-2.6568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.0569"
                                 y3="-1.7501"
                                 z3="-2.9811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.4444"
                                 y3="1.0841"
                                 z3="-1.5879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.2525"
                                 y3="0.6869"
                                 z3="-0.0551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.9880"
                                 y3="-3.5978"
                                 z3="1.3765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.0643"
                                 y3="-1.1111"
                                 z3="-1.5571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.5726"
                                 y3="2.3353"
                                 z3="2.1229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.0872"
                                 y3="1.4195"
                                 z3="2.2105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.0709"
                                 y3="3.0737"
                                 z3="1.5815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.2910"
                                 y3="2.4013"
                                 z3="1.9351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.1378"
                                 y3="2.4969"
                                 z3="-1.0910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.4681"
                                 y3="2.6147"
                                 z3="-2.9794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.8705"
                                 y3="1.0118"
                                 z3="-3.5207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.4103"
                                 y3="1.6506"
                                 z3="-4.1377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.5307"
                                 y3="2.1686"
                                 z3="-0.4211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.0754"
                                 y3="2.7740"
                                 z3="1.2055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.4100"
                                 y3="3.9153"
                                 z3="-0.1155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 24 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.2412999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H24O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,11,16,20,24,26H,6,9-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,30,31,22,23,12,25,27,24,19,18,15,13,17,20,11,21,28,29,10,14,16,9,6,5,4,7,8,3,2,1/CRV:4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,22.3,25.1/rA:55OOOOO1OOOCCCCC3C3C3C3C3CCC3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1s9;s2;s11;s12;s1s13;s14;s5s9s15;s9;s11;s3s10;s2s13;s3s17;s15;s20s22;s6s18;s17;s18;s21;s7s25;s8s27s28;s7;s8;s10;s11;s12;s12;s18;s19;s19;s22;s23;s24;s24;s4;s25;s26;s26;s26;s27;s6;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2284897 0.0750435 0.0711511</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-18.76517 -18.75705 -18.75548 -9.98819 -9.98556 -9.98216 -9.98111 -9.97175 -9.96659 -9.96632 -9.96546 -9.95634 -9.94745 -9.93824 -9.93527 -9.93126 -9.91967 -9.91858 -9.91707 -9.91671 -9.91495 -9.91033 -9.90949 -9.90332 -9.89891 -9.88268 -1.02906 -1.01658 -0.99880 -0.98552 -0.98403 -0.96319 -0.95711 -0.94626 -0.80876 -0.78996 -0.76595 -0.75612 -0.73023 -0.71944 -0.70102 -0.69023 -0.66639 -0.65317 -0.64375 -0.62403 -0.61404 -0.60639 -0.59069 -0.57465 -0.56438 -0.56300 -0.52783 -0.52573 -0.51421 -0.50569 -0.49391 -0.48954 -0.48282 -0.46886 -0.46741 -0.45878 -0.45568 -0.45009 -0.43309 -0.43190 -0.42175 -0.41909 -0.41526 -0.40810 -0.39601 -0.39490 -0.39322 -0.39253 -0.38510 -0.38312 -0.37827 -0.37605 -0.37163 -0.36876 -0.36311 -0.35751 -0.35567 -0.35169 -0.34354 -0.33962 -0.33158 -0.32628 -0.32369 -0.31541 -0.30701 -0.30611 -0.30119 -0.29450 -0.29173 -0.28511 -0.27583 -0.27119 -0.25996 -0.24276 -0.22298 -0.22202 -0.21688 -0.21579 -0.20914 -0.20778 -0.20341 -0.18835</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.09240 -0.04447 -0.04186 -0.02245 -0.00008 0.02924 0.03834 0.04593 0.05217 0.06538 0.06802 0.07916 0.08783 0.09187 0.09525 0.09733 0.10576 0.11008 0.11506 0.11811 0.11999 0.12073 0.12459 0.13120 0.13915 0.14462 0.14653 0.15273 0.15711 0.16009 0.16223 0.16417 0.16508 0.16810 0.16879 0.17374 0.17659 0.17921 0.18333 0.18499 0.18797 0.19133 0.19561 0.19799 0.20539 0.21127 0.21247 0.21653 0.21812 0.22982 0.23088 0.23691 0.24041 0.24676 0.24818 0.24985 0.25276 0.25980 0.26548 0.27059 0.27448 0.27762 0.27959 0.28741 0.29075 0.29230 0.29848 0.30153 0.30835 0.31201 0.31593 0.32142 0.32558 0.32931 0.33684 0.33823 0.34272 0.34517 0.34920 0.35201 0.35645 0.36607 0.36976 0.37604 0.37794 0.38652 0.39057 0.39385 0.39909 0.40635 0.40977 0.41326 0.41803 0.42355 0.42657 0.42908 0.43190 0.43490 0.44713 0.45121 0.45415 0.46160 0.46820 0.47178 0.47284 0.48572 0.49134 0.49562 0.50388 0.50859 0.51501 0.52208 0.52533 0.53236 0.54436 0.55292 0.56817 0.57375 0.57827 0.59473 0.60285 0.61455 0.62115 0.62819 0.63104 0.64200 0.64533 0.64625 0.65878 0.66165 0.68698 0.70475 0.71527 0.71645 0.72485 0.75284 0.76109 0.77894 0.78454 0.79103 0.81055 0.82447 0.83478 0.83940 0.84619 0.84843 0.86549 0.86833 0.88194 0.88214 0.88470 0.88988 0.89681 0.90890 0.91150 0.91306 0.91616 0.91973 0.92891 0.95184 0.96339 0.97542 0.98033 0.98758 0.99142 1.00164 1.00375 1.01248 1.02225 1.03760 1.04524 1.04638 1.06601 1.06951 1.08015 1.09207 1.09882 1.10776 1.11110 1.11472 1.11526 1.12241 1.12963 1.13488 1.15398 1.16517 1.17344 1.18131 1.18660 1.19863 1.20501 1.20613 1.21843 1.23209 1.23940 1.25611 1.26404 1.28248 1.30378 1.32479 1.37024 1.39674 1.40429 1.45109 1.46282 1.49687 1.70570 1.72349 1.73774 1.77096 1.80019 1.84720 1.86770 1.90748 22.29428 22.36852 22.48437 22.50571 22.53004 22.53949 22.55036 22.56149 22.56955 22.58440 22.59644 22.60784 22.62256 22.62944 22.65825 22.67699 22.68183 22.70519 22.72450 22.73010 22.74596 22.82016 22.83063 41.50461 41.55361 41.56271 41.56536 41.57884 41.57937 41.58987 41.61044</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7594</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.3065 -188.2204 -166.2429</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.8550 6.0374 -12.2285</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.2834 -15.6305 6.3470 17.8550 6.0374 -12.2285</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-138.3359 -48.3480 -22.8064 43.2192 38.5306 -16.7040 8.1757 -21.8477 35.5090 -6.0998</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12386.7882 -3469.8668 -2325.4632 526.9407 646.1888 249.9103 -102.1849 24.7741 -80.6224 -3200.2667 -2755.6691 -909.9132 -90.5589 99.3828 44.2852</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="-0.324853"
                                 z3="-1.045004">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="1.908833"
                                 y3="0.245884"
                                 z3="2.867131">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="2.614927"
                                 y3="-2.981021"
                                 z3="1.322351">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-1.114353">
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                           </atom>
                           <atom elementType="O"
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                                 y3="2.994864"
                                 z3="-0.991119">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="O"
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                                 y3="-1.778073"
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                              </property>
                           </atom>
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                                 y3="0.237769"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           <atom elementType="C"
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                                 x3="-1.095252"
                                 y3="-1.201564"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.470914"
                                 y3="-1.988818"
                                 z3="-0.54048">
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                                 y3="-2.493645"
                                 z3="-0.345546">
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                                 y3="-0.631239"
                                 z3="0.573699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-5.196276"
                                 y3="1.673591"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a19"
                                 x3="1.385608"
                                 y3="-1.081567"
                                 z3="3.235729">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.015739"
                                 y3="-0.915501"
                                 z3="-0.966278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.456567"
                                 y3="0.370157"
                                 z3="1.57819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.171326"
                                 y3="-2.230118"
                                 z3="-1.760192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.446939"
                                 y3="-1.699553"
                                 z3="-1.999462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.396446"
                                 y3="1.612244"
                                 z3="-0.829373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="2.936074"
                                 y3="-0.38053"
                                 z3="-0.689355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.611637"
                                 y3="2.268324"
                                 z3="1.499753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.146129"
                                 y3="1.576016"
                                 z3="1.325892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.61225"
                                 y3="0.820491"
                                 z3="-0.959961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="3.738555"
                                 y3="1.802014"
                                 z3="0.071029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.54514"
                                 y3="2.074512"
                                 z3="-3.04148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.835431"
                                 y3="2.921884"
                                 z3="-0.483683">
                              <property dictRef="g:atomicType">
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                                 x3="0.323249"
                                 y3="-2.77619"
                                 z3="2.393254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.326319"
                                 y3="-0.410684"
                                 z3="0.770916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="-3.373258"
                                 y3="-0.151659"
                                 z3="2.141575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.790878"
                                 y3="1.246805"
                                 z3="1.209796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.433472"
                                 y3="2.331089"
                                 z3="-0.32982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.69175"
                                 y3="-0.889623"
                                 z3="4.068544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.220798"
                                 y3="-1.726487"
                                 z3="3.569071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.665862"
                                 y3="-2.840154"
                                 z3="-2.516054">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.986247"
                                 y3="-1.875881"
                                 z3="-2.932762">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.076176"
                                 y3="1.185106"
                                 z3="-1.799495">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.194355"
                                 y3="0.96691"
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                                 id="a43"
                                 x3="2.837755"
                                 y3="-3.504643"
                                 z3="0.499361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a44"
                                 x3="2.867334"
                                 y3="-1.122789"
                                 z3="-1.491568">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.742635"
                                 y3="2.405005"
                                 z3="2.167702">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.341502"
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                                 id="a47"
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                                 x3="3.239123"
                                 y3="2.32931"
                                 z3="2.11235">
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                                 id="a49"
                                 x3="-7.565687"
                                 y3="3.022032"
                                 z3="-1.70114">
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                                 id="a50"
                                 x3="3.594977"
                                 y3="3.0459"
                                 z3="-2.515994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.489393"
                                 y3="1.813329"
                                 z3="-3.246514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.110551"
                                 y3="2.117875"
                                 z3="-3.984979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.978932"
                                 y3="2.293184"
                                 z3="-1.380072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.395389"
                                 y3="2.494895"
                                 z3="0.369642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.16876"
                                 y3="3.953586"
                                 z3="-0.672421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 24 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.2412999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H24O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,11,16,20,24,26H,6,9-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,30,31,22,23,12,25,27,24,19,18,15,13,17,20,11,21,28,29,10,14,16,9,6,5,4,7,8,3,2,1/CRV:4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,22.3,25.1/rA:55OOOOO1OOOCCCCC3C3C3C3C3CCC3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1s9;s2;s11;s12;s1s13;s14;s5s9s15;s9;s11;s3s10;s2s13;s3s17;s15;s20s22;s6s18;s17;s18;s21;s7s25;s8s27s28;s7;s8;s10;s11;s12;s12;s18;s19;s19;s22;s23;s24;s24;s4;s25;s26;s26;s26;s27;s6;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2054364 0.0781661 0.0717092</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= 328 328 329 330 331 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 27495 NPrTT= 141438 LenC2= 21678 LenP2D= 65207.</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= 358 RedAO= T EigKep= 2.38D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 329 329 330 332 332 MxSgAt= 55 MxSgA2= 55.</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">-1490.19823150216</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.35964039666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161408894503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.52215232044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162511923778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.23632490098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.285827419459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.27456977149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.038244870515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.65390849374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.379338722245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.67592114598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022012652244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.67882096062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002899814635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.67976340859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000942447974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.67978634862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022940034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.67979146167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005113041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.68013757930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000346117639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.68015116257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013583269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.68014987654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001286034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.68015138459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001508046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.68015140115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.68015140247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.68015140257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.68015140259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.68015140258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1490.68015140</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.486208223807e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.808958067691e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.670620161070e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      407448 IEndB=      407448 NGot=   402653184 MDV=   402390899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402390899 LenY=   402262294</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.62129545e+00 -2.48781863e-01 9.03218136e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 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 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003570202 0.015312730 0.015889888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003071884 -0.004626607 -0.017427844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005491310 0.012977487 0.016323944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032622758 -0.000766550 0.015258430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029672625 -0.037162833 -0.031917928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002265091 0.032086717 0.008489053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037741412 -0.007935471 -0.014504575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008720621 0.034568434 -0.015493918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001370869 0.002401454 -0.004539763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017287288 0.003824686 0.019277006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023270221 0.027690132 0.026430088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001325557 -0.003319168 0.001340876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007655752 -0.000213116 0.012264338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021916275 0.007518465 -0.013794166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023215724 -0.012782538 -0.001328786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036485083 0.030855164 0.001533175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002779814 -0.010119417 -0.005182654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013640219 0.005440918 -0.000607585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010793289 -0.009628931 0.011929438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007625962 -0.005163513 -0.009881128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005195831 0.009548934 -0.008626703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008088372 0.001568385 -0.004642310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004088017 -0.012568082 -0.021643548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008147941 -0.013963281 -0.002719845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004793323 -0.003915932 0.001043742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001684116 0.003103961 0.002309884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000106805 0.003306174 0.007103117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015371950 -0.017182854 -0.000171890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005816221 -0.005338729 0.018755992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006780244 0.008590998 -0.011519700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016527389 -0.000006684 0.002059325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001229367 -0.010281258 -0.000087375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004193316 -0.004785460 0.003240137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000577483 0.002099768 0.005336833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105103 0.008079349 0.003759605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005570985 0.001647810 -0.004817319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003622553 0.002968037 0.002562956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004237742 -0.008411602 -0.002568293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006512557 -0.003388985 0.000364034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003970724 -0.000497615 -0.004749628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008186606 -0.009453694 -0.006493952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001050937 -0.013577262 0.007660382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006132065 -0.019379582 0.001768811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000314657 -0.004037437 -0.003394577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006268151 0.000016318 0.003060434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004185366 -0.004867810 0.004726571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004096442 0.003024084 -0.002547059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000161696 0.002462911 0.003271866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014070335 0.004296848 -0.007088619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004144483 0.008190040 0.001311280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009111376 -0.003261964 -0.002788554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005031642 -0.001162842 -0.002847906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005366298 -0.006561717 -0.002863378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002733576 -0.002693153 0.009189428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000535854 0.005474286 -0.002011629</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037741412</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011761132</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">-1490.73337138709</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73342404877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052661689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73341676272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007286058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73342603544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009272729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73342634423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000308783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73342638248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73342639255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73342639353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73342639356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73342639365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</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">-1490.73342639</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.483827742471e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.734331251570e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.634951950728e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      407448 IEndB=      407448 NGot=   402653184 MDV=   402390899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402390899 LenY=   402262294</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="358">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string" dictRef="x:label" size="358">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="358">-18.815814 -18.810095 -18.794549 -18.780784 -18.776954 -18.766958 -18.764455 -18.764206 -9.997080 -9.992285 -9.984541 -9.983816 -9.982774 -9.977444 -9.968144 -9.963913 -9.963450 -9.954652 -9.948239 -9.937672 -9.937605 -9.930066 -9.929525 -9.929232 -9.927100 -9.921701 -9.919837 -9.919295 -9.908593 -9.903991 -9.890627 -0.999366 -0.990854 -0.971673 -0.966599 -0.961527 -0.941250 -0.929578 -0.928026 -0.800246 -0.781387 -0.759969 -0.750361 -0.725142 -0.712784 -0.692257 -0.685327 -0.666974 -0.641811 -0.634336 -0.622926 -0.610440 -0.597829 -0.586798 -0.575160 -0.558902 -0.555004 -0.526289 -0.521380 -0.507390 -0.486796 -0.486003 -0.476232 -0.475598 -0.463062 -0.461378 -0.447253 -0.445901 -0.436202 -0.426355 -0.423288 -0.416923 -0.410427 -0.405650 -0.403339 -0.395662 -0.393194 -0.389990 -0.385429 -0.379198 -0.378629 -0.374129 -0.372013 -0.370212 -0.365007 -0.362607 -0.356038 -0.353605 -0.351293 -0.345868 -0.339152 -0.331758 -0.322446 -0.316498 -0.311239 -0.310027 -0.303656 -0.299706 -0.298906 -0.292282 -0.280767 -0.278968 -0.276175 -0.266637 -0.248932 -0.235661 -0.222858 -0.220569 -0.219397 -0.216442 -0.210637 -0.204991 -0.185493 -0.102808 -0.049692 -0.043977 -0.027924 -0.008422 0.018779 0.023274 0.032872 0.038263 0.047626 0.059336 0.067280 0.076502 0.085455 0.088218 0.090943 0.098269 0.106177 0.108118 0.111166 0.113645 0.115267 0.123722 0.127424 0.131372 0.135000 0.136707 0.138648 0.146068 0.149313 0.152948 0.154297 0.156945 0.159741 0.161155 0.165544 0.167523 0.168026 0.170790 0.176048 0.180658 0.182134 0.185599 0.188546 0.194114 0.203608 0.204192 0.207934 0.211724 0.216227 0.219667 0.221441 0.227110 0.232725 0.241105 0.245376 0.248659 0.252580 0.255176 0.260413 0.268504 0.271519 0.275569 0.278438 0.280541 0.287695 0.293509 0.296179 0.300952 0.303449 0.311250 0.313305 0.314835 0.317486 0.322497 0.328883 0.331149 0.332614 0.336738 0.341008 0.346768 0.355723 0.357492 0.364853 0.367710 0.375596 0.377350 0.379487 0.385412 0.395862 0.399843 0.402252 0.409529 0.414948 0.415840 0.420025 0.427703 0.429599 0.435276 0.437900 0.448348 0.449482 0.454178 0.456804 0.467437 0.469072 0.477641 0.483920 0.489493 0.495373 0.498092 0.505614 0.512084 0.517914 0.540959 0.547927 0.551915 0.569301 0.576085 0.582971 0.594473 0.604804 0.606979 0.615321 0.620416 0.626072 0.630047 0.637290 0.646676 0.649345 0.667886 0.687756 0.703646 0.706066 0.729156 0.744671 0.758682 0.773000 0.776756 0.797082 0.813331 0.818062 0.823812 0.830681 0.836824 0.843461 0.850353 0.855783 0.859183 0.871876 0.878060 0.880978 0.886788 0.898960 0.900925 0.912667 0.920091 0.925631 0.940011 0.944407 0.953613 0.958451 0.966436 0.975943 0.980085 0.986133 0.989083 1.014465 1.016667 1.027721 1.034877 1.042998 1.049954 1.070918 1.072917 1.084705 1.089427 1.095336 1.110895 1.115374 1.124537 1.128481 1.130899 1.140790 1.149689 1.159874 1.162110 1.171274 1.180108 1.182454 1.190391 1.202906 1.212561 1.215566 1.225189 1.236046 1.255596 1.272031 1.288703 1.306527 1.361764 1.388354 1.397930 1.428696 1.459843 1.484567 1.651756 1.724332 1.730126 1.748874 1.795925 1.817165 1.841582 1.871804 22.277639 22.366403 22.466781 22.495177 22.518085 22.535933 22.536908 22.551057 22.555492 22.573682 22.593674 22.597727 22.607465 22.619220 22.648026 22.658964 22.663880 22.689321 22.705238 22.719195 22.729815 22.792202 22.799767 41.480338 41.546706 41.551722 41.553310 41.565310 41.573655 41.577435 41.593819</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="358">29.115358 29.116046 29.115850 29.117463 29.117618 29.117031 29.117203 29.119113 15.953450 15.953759 15.953712 15.957180 15.956719 15.959085 15.955008 15.956982 15.955788 15.955251 15.959499 15.958495 15.958543 15.951324 15.952168 15.954174 15.955817 15.954268 15.953289 15.957565 15.952754 15.952735 15.956719 2.422970 2.448978 2.538809 2.501684 2.440937 2.615682 2.545162 2.652982 1.638328 1.642614 1.563308 1.697989 1.652361 1.704639 1.759032 1.706503 1.674076 1.677609 1.643178 1.472786 1.721694 1.758046 1.681127 1.676036 1.548344 1.601968 1.364870 1.693429 1.642966 1.610272 1.482705 1.469614 1.492547 1.389334 1.709634 1.539446 1.612216 1.717562 1.437835 1.467557 1.119990 1.310119 1.401684 1.535138 1.266022 1.470763 1.304320 1.330940 1.441817 1.435441 1.399260 1.448640 1.624596 1.620560 1.471586 1.456639 1.490555 1.571849 1.492631 1.330741 1.554073 1.645297 1.960418 1.729986 1.792484 1.481240 1.761621 1.898781 2.089106 2.172815 1.826160 1.751432 2.009194 1.954549 2.243185 2.180269 1.960461 2.215263 1.864312 1.894093 1.956839 1.922208 1.958454 1.596149 1.612580 1.789653 1.883803 2.268263 2.006874 2.070263 1.784181 2.011461 1.926042 1.637254 1.679318 1.596905 1.395850 1.705301 1.610069 1.561972 1.272951 1.634724 1.381559 1.328905 1.410907 1.429207 1.239852 1.780251 1.400467 1.617240 1.700175 1.519939 1.692043 1.315281 1.756371 1.644057 1.751738 1.412571 1.455388 1.395138 1.472873 1.780850 1.359693 1.377555 1.539059 1.737074 1.692675 1.893628 1.585442 1.708350 1.884899 2.144812 1.741501 1.761773 1.600735 1.603613 1.663158 1.544495 1.288581 1.468649 1.740846 1.569611 1.548160 1.455145 1.548799 1.373474 1.662554 1.509228 1.883001 1.846356 1.767592 1.868825 1.945894 1.903350 2.077724 1.701628 1.675915 2.017259 2.008762 1.940531 1.716828 1.655632 1.348506 1.927751 1.861621 1.776720 1.852853 2.223538 2.030018 2.250746 1.853813 2.069490 2.072272 1.921090 1.975209 2.277526 1.951819 2.255025 2.020261 1.986826 2.174919 1.883090 2.301859 2.152091 2.172187 2.117859 2.033195 2.148291 1.902039 1.986505 2.026404 1.856493 2.092178 2.010302 2.193558 1.988606 1.883069 1.810301 2.141526 2.150370 2.104561 2.474113 2.224317 2.411467 2.415978 2.448585 2.842317 2.551654 2.526998 2.178258 2.369744 2.511504 2.654937 2.295068 2.517724 2.412734 2.341557 2.319515 2.454444 2.620378 2.539487 2.377406 2.592777 2.596896 2.643055 2.611721 2.711100 2.763906 2.694415 2.626407 2.840975 2.854632 2.824619 2.771049 2.834547 2.797676 2.835942 2.756159 2.925440 2.914860 2.836875 2.872489 2.900904 2.830808 2.780591 2.816116 2.965962 2.801705 2.801268 2.806205 2.881775 2.786981 2.812540 2.776976 2.863272 2.838894 2.677010 2.805739 2.727083 2.703051 2.767401 2.713954 2.906619 2.676556 2.786955 2.726122 2.928186 2.818928 2.677100 3.002438 2.810056 2.812880 2.824724 2.716740 2.812873 3.044046 2.767735 2.943534 3.048637 3.096292 3.294289 3.026495 3.139663 2.936556 2.991035 2.978846 2.979977 3.055153 4.666081 5.325046 5.342703 5.348084 5.274355 5.357960 5.410250 5.503561 57.408694 57.406607 57.413017 57.412192 57.392450 57.394062 57.413822 57.409747 57.411106 57.404006 57.397460 57.404857 57.398464 57.401144 57.392384 57.381864 57.399141 57.383718 57.399437 57.400617 57.399881 57.387044 57.388166 105.851473 105.842604 105.841742 105.842768 105.841179 105.841198 105.840333 105.838735</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.483827742471D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13934.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-18T06:43:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="358">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                            dataType="xsd:double"
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                        z3="-1.11435277"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.87765346"
                        y3="2.99486368"
                        z3="-0.99111907"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.18893648"
                        y3="1.00645378"
                        z3="-2.24174399"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.39765069"
                        y3="3.03240385"
                        z3="-0.13684229"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.65402636"
                        y3="-1.9563503"
                        z3="0.88778923"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.68446774"
                        y3="-1.77807252"
                        z3="2.07688468"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.581417"
                        y3="0.2804921"
                        z3="0.32837573"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2361211"
                        y3="0.23776862"
                        z3="1.11883192"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.36733146"
                        y3="-0.66017675"
                        z3="0.26130446"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.09525153"
                        y3="-1.20156435"
                        z3="0.4860365"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.47091391"
                        y3="-1.98881818"
                        z3="-0.54047986"/>
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                        id="a16"
                        x3="0.8848966"
                        y3="-2.4936454"
                        z3="-0.34554596"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.34745405"
                        y3="-0.63123942"
                        z3="0.5736986"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.19627579"
                        y3="1.67359095"
                        z3="0.13277939"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.38560757"
                        y3="-1.08156668"
                        z3="3.2357291"/>
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                        id="a20"
                        x3="-3.01573894"
                        y3="-0.91550106"
                        z3="-0.96627818"/>
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                        id="a21"
                        x3="2.45656746"
                        y3="0.37015657"
                        z3="1.57819016"/>
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                        id="a22"
                        x3="-1.17132569"
                        y3="-2.23011837"
                        z3="-1.76019237"/>
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                        id="a23"
                        x3="-2.44693874"
                        y3="-1.6995532"
                        z3="-1.99946174"/>
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                        id="a24"
                        x3="-6.39644554"
                        y3="1.61224398"
                        z3="-0.82937322"/>
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                        id="a25"
                        x3="2.9360743"
                        y3="-0.38053034"
                        z3="-0.68935504"/>
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                        id="a26"
                        x3="-5.61163711"
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                        z3="1.49975307"/>
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                        x3="3.14612867"
                        y3="1.57601624"
                        z3="1.32589229"/>
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                        id="a28"
                        x3="3.61225043"
                        y3="0.82049055"
                        z3="-0.95996083"/>
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                        id="a29"
                        x3="3.73855512"
                        y3="1.80201439"
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                        x3="3.54513953"
                        y3="2.07451231"
                        z3="-3.04148039"/>
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                        id="a31"
                        x3="5.83543121"
                        y3="2.92188434"
                        z3="-0.48368341"/>
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                        id="a32"
                        x3="0.32324857"
                        y3="-2.77619024"
                        z3="2.39325369"/>
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                        id="a33"
                        x3="-5.32631896"
                        y3="-0.41068394"
                        z3="0.77091624"/>
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                        x3="-3.37325787"
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                        x3="-2.79087833"
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                        z3="1.20979611"/>
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                        y3="-0.88962301"
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                        id="a38"
                        x3="2.22079825"
                        y3="-1.72648738"
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                        x3="-0.66586198"
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                        x3="-2.98624742"
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                        z3="-1.79949522"/>
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                        x3="-6.3415023"
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                        id="a47"
                        x3="-6.08918429"
                        y3="3.24814333"
                        z3="1.34035643"/>
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                        x3="3.23912295"
                        y3="2.32931004"
                        z3="2.11235043"/>
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                        id="a49"
                        x3="-7.56568675"
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                        z3="-1.70113971"/>
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                        id="a50"
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                        y3="3.04590042"
                        z3="-2.51599424"/>
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                        id="a51"
                        x3="2.48939324"
                        y3="1.81332932"
                        z3="-3.24651385"/>
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                        id="a52"
                        x3="4.11055054"
                        y3="2.11787455"
                        z3="-3.98497855"/>
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                        id="a53"
                        x3="5.97893189"
                        y3="2.29318403"
                        z3="-1.38007232"/>
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                        id="a54"
                        x3="6.39538891"
                        y3="2.49489549"
                        z3="0.36964249"/>
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                        id="a55"
                        x3="6.16875984"
                        y3="3.95358638"
                        z3="-0.67242124"/>
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               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.2412999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H24O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,11,16,20,24,26H,6,9-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,30,31,22,23,12,25,27,24,19,18,15,13,17,20,11,21,28,29,10,14,16,9,6,5,4,7,8,3,2,1/CRV:4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,22.3,25.1/rA:55OOOOO1OOOCCCCC3C3C3C3C3CCC3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1s9;s2;s11;s12;s1s13;s14;s5s9s15;s9;s11;s3s10;s2s13;s3s17;s15;s20s22;s6s18;s17;s18;s21;s7s25;s8s27s28;s7;s8;s10;s11;s12;s12;s18;s19;s19;s22;s23;s24;s24;s4;s25;s26;s26;s26;s27;s6;s30;s30;s30;s31;s31;s31;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000125321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jul-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">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H24O8)]</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="-0.49483"
                        y3="-0.94137"
                        z3="1.71851"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.27208"
                        y3="-0.32485"
                        z3="-1.0450"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.90883"
                        y3="0.24588"
                        z3="2.86713"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.61493"
                        y3="-2.98102"
                        z3="1.32235"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.48168"
                        y3="-3.31663"
                        z3="-1.11435"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.87765"
                        y3="2.99486"
                        z3="-0.99112"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.18894"
                        y3="1.00645"
                        z3="-2.24174"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.39765"
                        y3="3.0324"
                        z3="-0.13684"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.65403"
                        y3="-1.95635"
                        z3="0.88779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.68447"
                        y3="-1.77807"
                        z3="2.07688"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.58142"
                        y3="0.28049"
                        z3="0.32838"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.23612"
                        y3="0.23777"
                        z3="1.11883"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.36733"
                        y3="-0.66018"
                        z3="0.2613"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.09525"
                        y3="-1.20156"
                        z3="0.48604"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.47091"
                        y3="-1.98882"
                        z3="-0.54048"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.8849"
                        y3="-2.49365"
                        z3="-0.34555"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.34745"
                        y3="-0.63124"
                        z3="0.5737"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.19628"
                        y3="1.67359"
                        z3="0.13278"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.38561"
                        y3="-1.08157"
                        z3="3.23573"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.01574"
                        y3="-0.9155"
                        z3="-0.96628"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.45657"
                        y3="0.37016"
                        z3="1.57819"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.17133"
                        y3="-2.23012"
                        z3="-1.76019"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.44694"
                        y3="-1.69955"
                        z3="-1.99946"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.39645"
                        y3="1.61224"
                        z3="-0.82937"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.93607"
                        y3="-0.38053"
                        z3="-0.68936"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.61164"
                        y3="2.26832"
                        z3="1.49975"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.14613"
                        y3="1.57602"
                        z3="1.32589"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.61225"
                        y3="0.82049"
                        z3="-0.95996"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.73856"
                        y3="1.80201"
                        z3="0.07103"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.54514"
                        y3="2.07451"
                        z3="-3.04148"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.83543"
                        y3="2.92188"
                        z3="-0.48368"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.32325"
                        y3="-2.77619"
                        z3="2.39325"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.32632"
                        y3="-0.41068"
                        z3="0.77092"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.37326"
                        y3="-0.15166"
                        z3="2.14158"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.79088"
                        y3="1.24681"
                        z3="1.2098"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.43347"
                        y3="2.33109"
                        z3="-0.32982"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.69175"
                        y3="-0.88962"
                        z3="4.06854"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.2208"
                        y3="-1.72649"
                        z3="3.56907"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.66586"
                        y3="-2.84015"
                        z3="-2.51605"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.98625"
                        y3="-1.87588"
                        z3="-2.93276"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.07618"
                        y3="1.18511"
                        z3="-1.7995"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.19435"
                        y3="0.96691"
                        z3="-0.39726"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.83776"
                        y3="-3.50464"
                        z3="0.49936"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.86733"
                        y3="-1.12279"
                        z3="-1.49157"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.74263"
                        y3="2.40501"
                        z3="2.1677"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.3415"
                        y3="1.61174"
                        z3="2.0127"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.08918"
                        y3="3.24814"
                        z3="1.34036"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.23912"
                        y3="2.32931"
                        z3="2.11235"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.56569"
                        y3="3.02203"
                        z3="-1.70114"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.59498"
                        y3="3.0459"
                        z3="-2.51599"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.48939"
                        y3="1.81333"
                        z3="-3.24651"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.11055"
                        y3="2.11788"
                        z3="-3.98498"/>
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                        id="a53"
                        x3="5.97893"
                        y3="2.29318"
                        z3="-1.38007"/>
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                        id="a54"
                        x3="6.39539"
                        y3="2.4949"
                        z3="0.36964"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.16876"
                        y3="3.95359"
                        z3="-0.67242"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <formula concise="C 23 H 24 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.2412999999997</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/C23H24O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,11,16,20,24,26H,6,9-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,30,31,22,23,12,25,27,24,19,18,15,13,17,20,11,21,28,29,10,14,16,9,6,5,4,7,8,3,2,1/CRV:4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,22.3,25.1/rA:55OOOOO1OOOCCCCC3C3C3C3C3CCC3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1s9;s2;s11;s12;s1s13;s14;s5s9s15;s9;s11;s3s10;s2s13;s3s17;s15;s20s22;s6s18;s17;s18;s21;s7s25;s8s27s28;s7;s8;s10;s11;s12;s12;s18;s19;s19;s22;s23;s24;s24;s4;s25;s26;s26;s26;s27;s6;s30;s30;s30;s31;s31;s31;/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-12716.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=000125321-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000125321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000431 0.000105 0.095804 0.023346</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">-1.458966e-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">3124.8181529361</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">840</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">C23H24O8</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="0.39433"
                                 y3="-1.447038"
                                 z3="-1.278233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.20705"
                                 y3="-0.142284"
                                 z3="1.180518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.978171"
                                 y3="-0.587996"
                                 z3="-2.741035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.775501"
                                 y3="-3.169735"
                                 z3="-0.292215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.637537"
                                 y3="-2.786261"
                                 z3="2.135209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.915518"
                                 y3="2.919427"
                                 z3="0.130481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.19984"
                                 y3="1.759393"
                                 z3="1.888424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.358333"
                                 y3="3.056759"
                                 z3="-0.732714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.779983"
                                 y3="-2.092813"
                                 z3="-0.185883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.813058"
                                 y3="-2.314853"
                                 z3="-1.369745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.526352"
                                 y3="0.007592"
                                 z3="-0.310754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.175256"
                                 y3="-0.229886"
                                 z3="-1.055475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.284213"
                                 y3="-0.797029"
                                 z3="0.031193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.994271"
                                 y3="-1.340087"
                                 z3="-0.022912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.352141"
                                 y3="-1.758364"
                                 z3="1.192003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.020143"
                                 y3="-2.254884"
                                 z3="1.154915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.429256"
                                 y3="-0.713394"
                                 z3="-0.291063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.186059"
                                 y3="1.373942"
                                 z3="-0.545082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.499442"
                                 y3="-1.980735"
                                 z3="-2.687652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.93224"
                                 y3="-0.688457"
                                 z3="1.280534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.513307"
                                 y3="-0.061034"
                                 z3="-1.552436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.052536"
                                 y3="-1.640488"
                                 z3="2.429764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.345764"
                                 y3="-1.103438"
                                 z3="2.501017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.389944"
                                 y3="1.569051"
                                 z3="0.394332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.001442"
                                 y3="-0.072571"
                                 z3="0.834363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.611035"
                                 y3="1.512263"
                                 z3="-2.026674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.162876"
                                 y3="1.185946"
                                 z3="-1.680292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.637664"
                                 y3="1.174928"
                                 z3="0.725465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.739698"
                                 y3="1.800873"
                                 z3="-0.555185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.517516"
                                 y3="2.99858"
                                 z3="2.328478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.796591"
                                 y3="3.102753"
                                 z3="-0.373515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.485535"
                                 y3="-3.37293"
                                 z3="-1.367083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.246209"
                                 y3="-0.808738"
                                 z3="-0.520172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.293388"
                                 y3="-0.915453"
                                 z3="-1.911341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.761442"
                                 y3="0.717686"
                                 z3="-1.449854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.44738"
                                 y3="2.164859"
                                 z3="-0.306391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.805323"
                                 y3="-2.072836"
                                 z3="-3.53711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.356691"
                                 y3="-2.669323"
                                 z3="-2.81236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.533039"
                                 y3="-1.975922"
                                 z3="3.333407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.885319"
                                 y3="-1.005436"
                                 z3="3.445617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.062704"
                                 y3="1.46688"
                                 z3="1.447248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.164293"
                                 y3="0.797845"
                                 z3="0.181115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.009349"
                                 y3="-3.411551"
                                 z3="0.650114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.950896"
                                 y3="-0.538233"
                                 z3="1.824223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.742437"
                                 y3="1.467566"
                                 z3="-2.707512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.316493"
                                 y3="0.707999"
                                 z3="-2.313724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.120244"
                                 y3="2.478448"
                                 z3="-2.170538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.237213"
                                 y3="1.667673"
                                 z3="-2.658571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.608678"
                                 y3="3.138717"
                                 z3="0.801077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.540146"
                                 y3="3.765806"
                                 z3="1.532822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.469208"
                                 y3="2.77828"
                                 z3="2.606643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.07512"
                                 y3="3.344242"
                                 z3="3.212421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.953985"
                                 y3="2.780601"
                                 z3="0.670906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.375272"
                                 y3="2.455126"
                                 z3="-1.058893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.096012"
                                 y3="4.153196"
                                 z3="-0.507887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 24 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.2412999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H24O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,11,16,20,24,26H,6,9-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,30,31,22,23,12,25,27,24,19,18,15,13,17,20,11,21,28,29,10,14,16,9,6,5,4,7,8,3,2,1/CRV:4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,22.3,25.1/rA:55OOOOO1OOOCCCCC3C3C3C3C3CCC3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1s9;s2;s11;s12;s1s13;s14;s5s9s15;s9;s11;s3s10;s2s13;s3s17;s15;s20s22;s6s18;s17;s18;s21;s7s25;s8s27s28;s7;s8;s10;s11;s12;s12;s18;s19;s19;s22;s23;s24;s24;s4;s25;s26;s26;s26;s27;s6;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2054364 0.0781661 0.0717092</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= 27495 NPrTT= 141438 LenC2= 21678 LenP2D= 65207.</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= 358 RedAO= T EigKep= 2.38D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 329 329 329 331 332 MxSgAt= 55 MxSgA2= 55.</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">-1490.29633961407</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.43881556428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142475950205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.55688952473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118073960448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.72254467754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.834344847186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.36553916382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.642994486280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.70776299371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.342223829889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.72808081111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020317817398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73185150165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003770690538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73320534873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001353847081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73325860020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053251473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73326461591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006015711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73334468411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080068201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73335684403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012159921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73335373492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003109108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73335726234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003527412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73335738193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73335738382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73335738411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73335738409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.73335738419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</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">-1490.73335738</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.483827932094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.734331358351e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.634951915937e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      408040 IEndB=      408040 NGot=   402653184 MDV=   402390307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402390307 LenY=   402261702</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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= 402652272 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.77D-14 1.00D-09 XBig12= 7.25D+02 1.75D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.77D-14 1.00D-09 XBig12= 3.36D+02 3.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.77D-14 1.00D-09 XBig12= 1.04D+00 7.92D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.77D-14 1.00D-09 XBig12= 8.20D-04 1.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">124 vectors produced by pass 4 Test12= 2.77D-14 1.00D-09 XBig12= 1.27D-07 1.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.77D-14 1.00D-09 XBig12= 1.44D-11 2.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.77D-14 1.00D-09 XBig12= 6.80D-15 4.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 798 with 168 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 287.73 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">345.003 4.078 251.426 -3.418 -1.049 266.747</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">576.864 48.086 456.595 -27.243 -23.915 555.881</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">PT16119.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-18T07:51:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.81582 -18.81007 -18.79456 -18.78080 -18.77696 -18.76696 -18.76445 -18.76420 -9.99708 -9.99228 -9.98453 -9.98381 -9.98277 -9.97743 -9.96815 -9.96392 -9.96347 -9.95466 -9.94823 -9.93768 -9.93761 -9.93006 -9.92952 -9.92922 -9.92709 -9.92170 -9.91986 -9.91928 -9.90860 -9.90400 -9.89062 -0.99937 -0.99084 -0.97168 -0.96660 -0.96153 -0.94126 -0.92957 -0.92802 -0.80023 -0.78139 -0.75996 -0.75036 -0.72514 -0.71278 -0.69226 -0.68533 -0.66697 -0.64181 -0.63434 -0.62292 -0.61044 -0.59783 -0.58680 -0.57516 -0.55891 -0.55500 -0.52628 -0.52138 -0.50739 -0.48680 -0.48600 -0.47623 -0.47560 -0.46306 -0.46137 -0.44726 -0.44590 -0.43620 -0.42635 -0.42329 -0.41692 -0.41043 -0.40565 -0.40334 -0.39567 -0.39319 -0.38999 -0.38543 -0.37920 -0.37863 -0.37413 -0.37201 -0.37021 -0.36501 -0.36261 -0.35604 -0.35361 -0.35129 -0.34587 -0.33915 -0.33176 -0.32244 -0.31649 -0.31124 -0.31003 -0.30365 -0.29971 -0.29891 -0.29228 -0.28077 -0.27896 -0.27617 -0.26664 -0.24894 -0.23566 -0.22285 -0.22057 -0.21940 -0.21644 -0.21063 -0.20500 -0.18550</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.10281 -0.04969 -0.04398 -0.02793 -0.00841 0.01879 0.02329 0.03286 0.03827 0.04763 0.05933 0.06729 0.07651 0.08545 0.08823 0.09094 0.09827 0.10618 0.10813 0.11116 0.11365 0.11527 0.12373 0.12743 0.13136 0.13501 0.13671 0.13865 0.14607 0.14932 0.15296 0.15429 0.15695 0.15975 0.16116 0.16555 0.16752 0.16802 0.17079 0.17605 0.18065 0.18212 0.18560 0.18854 0.19411 0.20359 0.20419 0.20794 0.21171 0.21622 0.21968 0.22146 0.22707 0.23273 0.24109 0.24537 0.24865 0.25259 0.25519 0.26041 0.26851 0.27152 0.27557 0.27844 0.28054 0.28768 0.29350 0.29618 0.30093 0.30345 0.31125 0.31331 0.31485 0.31748 0.32249 0.32888 0.33115 0.33263 0.33674 0.34099 0.34678 0.35574 0.35747 0.36485 0.36771 0.37560 0.37737 0.37950 0.38545 0.39588 0.39987 0.40224 0.40954 0.41494 0.41584 0.42001 0.42771 0.42958 0.43525 0.43789 0.44833 0.44949 0.45416 0.45680 0.46745 0.46903 0.47762 0.48394 0.48951 0.49538 0.49811 0.50561 0.51213 0.51790 0.54098 0.54791 0.55190 0.56931 0.57610 0.58298 0.59448 0.60480 0.60695 0.61531 0.62041 0.62608 0.63004 0.63729 0.64668 0.64935 0.66790 0.68775 0.70362 0.70604 0.72917 0.74467 0.75866 0.77300 0.77674 0.79709 0.81333 0.81807 0.82381 0.83067 0.83682 0.84345 0.85036 0.85576 0.85920 0.87186 0.87807 0.88098 0.88677 0.89895 0.90093 0.91267 0.92009 0.92563 0.94001 0.94439 0.95361 0.95844 0.96644 0.97595 0.98006 0.98613 0.98908 1.01446 1.01663 1.02769 1.03485 1.04301 1.04993 1.07091 1.07290 1.08471 1.08943 1.09532 1.11089 1.11535 1.12451 1.12846 1.13091 1.14078 1.14968 1.15989 1.16211 1.17124 1.18006 1.18244 1.19038 1.20288 1.21256 1.21552 1.22519 1.23604 1.25560 1.27205 1.28868 1.30651 1.36176 1.38833 1.39793 1.42872 1.45981 1.48458 1.65177 1.72431 1.73013 1.74886 1.79593 1.81719 1.84158 1.87182 22.27764 22.36640 22.46679 22.49517 22.51808 22.53593 22.53691 22.55105 22.55549 22.57369 22.59368 22.59772 22.60746 22.61922 22.64803 22.65897 22.66388 22.68932 22.70524 22.71919 22.72982 22.79220 22.79976 41.48035 41.54670 41.55173 41.55331 41.56532 41.57366 41.57743 41.59381</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O 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 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.243413 -0.276194 -0.235999 -0.447657 -0.239173 -0.459156 -0.301021 -0.295440 -0.035115 -0.152509 -0.063408 -0.539178 0.073413 0.068737 0.259452 -0.026264 0.441714 -0.079302 -0.375384 0.219514 0.180957 -0.363016 -0.397251 -0.369572 -0.562268 -0.718104 -0.539609 0.211084 0.243549 -0.528899 -0.530907 0.267298 0.235281 0.253132 0.255732 0.238464 0.238051 0.245351 0.280105 0.257628 0.235037 0.180971 0.376140 0.289249 0.224456 0.198710 0.269090 0.275182 0.348521 0.248254 0.222758 0.229360 0.258868 0.224287 0.228492</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O 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 C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.243413 -0.276194 -0.235999 -0.071516 -0.239173 -0.110635 -0.301021 -0.295440 -0.035115 0.114789 0.171874 -0.030313 0.073413 0.068737 0.259452 -0.026264 0.441714 0.159162 0.108018 0.219514 0.180957 -0.082911 -0.139623 0.046435 -0.273018 -0.025849 -0.264427 0.211084 0.243549 0.171473 0.180741</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">1.61268152e+00 2.87121780e-01 1.70356059e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.45003240e+02 4.07832569e+00 2.51426239e+02 -3.41778585e+00 -1.04927175e+00 2.66746558e+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">-7.6431 -6.1449 -0.0004 -0.0001 0.0005 4.3767 13.3849 27.6505 30.9155</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">13.3833 27.5329 30.8297 41.3435 59.2561 67.5456 80.9052 96.6235 101.6068 105.4984 116.8103 125.4433 138.6814 157.3387 167.7334 170.8345 190.0110 205.3690 217.3752 219.5941 225.1200 233.9659 248.9623 254.5722 262.4151 269.5861 278.7771 296.8665 301.4488 321.0587 333.4071 346.3364 354.2692 370.5181 392.8677 427.0891 438.7790 454.5946 461.8472 478.4126 495.0434 498.4559 506.5493 519.8279 523.8495 591.0536 602.1527 614.3053 619.6887 643.3020 661.1440 680.5173 692.5846 710.7178 724.6486 736.7023 745.3524 770.0884 774.8729 799.3326 814.6857 825.7570 869.5127 874.0539 875.0318 890.0154 909.8608 917.8639 924.6385 935.1655 948.3808 950.4388 956.4230 972.0687 975.1294 978.5641 995.0633 1026.2157 1035.6685 1043.6614 1077.8134 1082.3398 1104.8472 1112.5606 1115.1464 1115.5360 1117.1096 1143.8334 1148.8572 1155.7415 1160.9952 1161.8917 1177.7421 1190.0730 1200.3977 1218.3314 1225.1912 1227.1770 1233.7508 1237.3220 1258.6616 1274.0498 1281.0835 1290.5504 1295.3049 1301.4301 1317.1388 1331.5635 1336.4411 1358.1929 1372.7214 1377.6115 1385.4272 1389.3841 1400.1312 1414.1129 1424.0888 1442.9421 1449.0648 1454.9069 1457.9815 1459.4096 1463.0251 1469.4073 1476.7407 1477.5959 1479.6984 1481.1158 1486.1674 1487.1687 1557.1094 1565.0352 1586.0546 1621.3902 1628.1842 2931.1390 2968.1972 2975.1682 2977.8659 2989.5196 2996.7664 3007.7418 3010.5126 3022.3710 3026.5166 3063.2289 3066.3217 3070.1208 3073.6534 3106.0164 3109.4913 3118.0880 3123.1494 3150.6764 3154.1226 3178.7251 3185.0466 3418.1571 3582.7996</array>
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
