<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000174863</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.2363"
                        y3="1.2871"
                        z3="1.1660"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.5788"
                        y3="2.3987"
                        z3="-1.9462"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.0130"
                        y3="-1.0939"
                        z3="0.1779"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.8986"
                        y3="-3.7292"
                        z3="0.6674"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.8288"
                        y3="3.4578"
                        z3="1.8256"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.8325"
                        y3="-0.6627"
                        z3="1.5285"/>
                  <atom elementType="O"
                        id="a7"
                        x3="8.5235"
                        y3="0.5995"
                        z3="-0.2594"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3705"
                        y3="0.6178"
                        z3="0.5818"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8707"
                        y3="1.6270"
                        z3="-0.4513"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9966"
                        y3="-0.7504"
                        z3="-0.0156"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.2555"
                        y3="1.3397"
                        z3="-1.0378"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2496"
                        y3="-1.5697"
                        z3="-0.2671"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.2841"
                        y3="0.0401"
                        z3="-1.8565"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.1908"
                        y3="-1.6378"
                        z3="0.9079"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.2960"
                        y3="-1.2365"
                        z3="-1.0453"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6698"
                        y3="2.8664"
                        z3="0.3647"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.1097"
                        y3="-2.8103"
                        z3="0.5538"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.4821"
                        y3="2.6302"
                        z3="1.2182"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.8071"
                        y3="-2.7792"
                        z3="1.2323"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.2020"
                        y3="-1.3020"
                        z3="1.3225"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.5489"
                        y3="-2.0501"
                        z3="-1.2368"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.3658"
                        y3="4.0015"
                        z3="0.4572"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.3259"
                        y3="-0.7761"
                        z3="0.4206"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.0445"
                        y3="-0.5874"
                        z3="-0.8943"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.5079"
                        y3="-0.2705"
                        z3="-0.7245"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.9112"
                        y3="1.0524"
                        z3="-0.6200"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.4286"
                        y3="-1.3069"
                        z3="-0.6757"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.2658"
                        y3="1.3456"
                        z3="-0.4631"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.7832"
                        y3="-1.0136"
                        z3="-0.5186"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.2019"
                        y3="0.3127"
                        z3="-0.4123"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.1046"
                        y3="0.4769"
                        z3="1.3910"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.1477"
                        y3="1.6985"
                        z3="-1.2788"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.4316"
                        y3="-0.6287"
                        z3="-0.9485"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.0258"
                        y3="1.3281"
                        z3="-0.2583"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.4415"
                        y3="0.0161"
                        z3="-2.5617"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.1684"
                        y3="0.0656"
                        z3="-2.5089"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.4297"
                        y3="-3.5785"
                        z3="1.8487"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.6277"
                        y3="-2.1310"
                        z3="1.9030"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.2174"
                        y3="-0.4187"
                        z3="1.9674"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.4283"
                        y3="-1.4346"
                        z3="-1.0167"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.6203"
                        y3="-2.9304"
                        z3="-0.5998"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.6188"
                        y3="-2.3892"
                        z3="-2.2759"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.9028"
                        y3="2.4127"
                        z3="-2.6453"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.2530"
                        y3="4.1759"
                        z3="-0.1396"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.0719"
                        y3="4.7937"
                        z3="1.1382"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.5527"
                        y3="0.2229"
                        z3="-1.4461"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.9335"
                        y3="-1.5033"
                        z3="-1.4873"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.1898"
                        y3="1.8638"
                        z3="-0.6562"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.1124"
                        y3="-2.3431"
                        z3="-0.7554"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.5789"
                        y3="2.3830"
                        z3="-0.3810"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.5075"
                        y3="-1.8226"
                        z3="-0.4793"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.6322"
                        y3="1.5644"
                        z3="-0.2029"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <formula concise="C 23 H 22 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.2418999999997</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/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,26,27,28,29,13,24,19,20,15,16,25,14,30,11,17,23,12,9,10,8,18,7,2,4,6,5,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,23.3,26.1,27.1,28.1/rA:52OOOO1O1O1OCCCCC3CC3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s2s9;s10;s11;s10;s12s13;s9;s4s12;s1s5s16;s14s17;s3s14;s15;s16;s3s6;s23;s24;s25;s25;s26;s27;s7s28s29;s8;s9;s10;s11;s13;s13;s19;s20;s20;s21;s21;s21;s2;s22;s22;s24;s24;s26;s27;s28;s29;s7;/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-9255.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=000174863.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000174863</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 19 20 20 21 21 21 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">8 18 11 43 20 23 17 18 23 30 52 9 10 31 11 16 32 12 14 33 13 34 15 17 15 35 36 19 20 21 18 22 19 37 38 39 40 41 42 44 45 24 25 46 47 26 27 28 48 29 49 30 50 30 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4407 1.3664 1.4322 0.9726 1.4181 1.3724 1.2164 1.2168 1.2235 1.361 0.9726 1.5284 1.539 1.1016 1.5311 1.4974 1.1012 1.5181 1.5132 1.0974 1.5362 1.096 1.3459 1.4942 1.5126 1.099 1.0992 1.3371 1.4915 1.5061 1.4815 1.3347 1.469 1.0776 1.0979 1.0938 1.0957 1.0889 1.0953 1.0834 1.0852 1.5103 1.5069 1.0968 1.0967 1.387 1.3872 1.3948 1.0863 1.3949 1.0863 1.3949 1.0867 1.3949 1.0866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">8 11 20 30 1 1 1 9 9 10 8 8 8 11 11 16 8 8 8 12 12 14 2 2 2 9 9 13 10 10 15 11 11 11 15 15 35 10 10 19 12 12 13 9 9 18 4 4 12 1 1 5 14 14 17 3 3 3 14 14 38 15 15 15 40 40 41 16 16 44 3 3 6 23 23 23 25 25 46 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 7 7 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 2 3 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">18 43 23 52 9 10 31 10 31 31 11 16 32 16 32 32 12 14 33 14 33 33 9 13 34 13 34 34 15 17 17 15 35 36 35 36 36 19 20 20 13 21 21 18 22 22 12 19 19 5 16 16 17 37 37 14 38 39 38 39 39 40 41 42 41 42 42 44 45 45 6 24 24 25 46 47 46 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">109.2999 108.0389 115.9963 108.9112 103.0018 112.2799 106.6288 113.8371 111.2773 109.4702 115.533 97.7165 109.6299 119.0385 108.552 105.5256 110.0948 114.4456 110.8831 102.9527 110.1186 108.0402 107.962 106.4574 107.4751 112.3165 111.4223 110.9163 127.1483 106.2488 126.5835 115.3609 110.2523 108.1588 109.3735 109.3632 103.6773 113.7806 122.3377 123.7225 120.8572 125.9107 113.2208 106.8299 132.1989 120.9114 128.1562 123.2249 108.6142 126.2295 106.1956 127.557 108.3436 127.627 123.9882 110.0422 108.4093 110.4459 109.8191 111.0304 107.0115 109.7949 114.6367 109.9358 106.4974 108.256 107.4879 121.7198 121.5394 116.7403 125.288 109.2768 125.4352 112.9692 108.4802 108.5569 109.6806 109.5624 107.4316 119.4366 119.4332 121.1302 119.4307 121.119 119.4502 119.4349 121.1248 119.4402 120.0118 119.2728 120.7153 120.0015 119.661 120.3375 119.9815 120.0276 119.9909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="147">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">18 18 18 8 8 43 43 43 23 23 23 20 20 52 52 1 1 1 10 10 10 31 31 31 1 1 1 9 9 9 31 31 31 8 8 8 16 16 16 32 32 32 8 8 11 11 32 32 8 8 14 14 33 33 8 8 12 12 33 33 2 2 2 9 9 9 34 34 34 10 10 17 17 10 10 15 15 11 11 35 35 36 36 10 10 20 20 10 10 10 19 19 19 12 12 12 13 13 13 9 9 22 22 9 9 18 18 4 4 12 12 3 3 3 6 6 6 23 23 46 46 47 47 24 24 27 27 24 24 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">8 8 8 18 18 11 11 11 20 20 20 23 23 30 30 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 16 16 16 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">9 10 31 5 16 9 13 34 14 38 39 6 24 28 29 11 16 32 11 16 32 11 16 32 12 14 33 12 14 33 12 14 33 2 13 34 2 13 34 2 13 34 18 22 18 22 18 22 15 17 15 17 15 17 19 20 19 20 19 20 15 35 36 15 35 36 15 35 36 13 21 13 21 4 19 4 19 12 21 12 21 12 21 17 37 17 37 3 38 39 3 38 39 40 41 42 40 41 42 1 5 1 5 44 45 44 45 14 37 14 37 25 46 47 25 46 47 26 27 26 27 26 27 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 7 29 7 29 7 28 7 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">34.656 157.5333 -82.5793 168.3718 -13.0765 60.0549 -60.742 -179.6409 -179.9964 -59.8776 57.0689 -0.0005 -179.9387 0.0083 179.9901 -167.2614 -39.8471 69.7321 70.9077 -161.678 -52.0988 -53.3638 74.0505 -176.3703 164.5062 49.1347 -73.3809 -78.9531 165.6755 43.1598 46.2857 -69.0858 168.3986 178.175 -64.7603 60.3808 62.3641 179.4288 -55.4301 -58.2504 58.8143 -176.0446 32.9506 -144.1696 157.8919 -19.2284 -79.9723 102.9074 58.4206 -120.0495 -179.1471 2.3828 -64.1438 117.3861 117.5922 -66.8376 -1.8677 173.7026 -118.3616 57.2087 -166.0658 69.4496 -43.2724 75.9746 -48.5099 -161.232 -49.4434 -173.928 73.35 3.6299 -177.6785 -178.1993 0.4923 178.5281 -2.2521 0.0467 179.2666 -64.5896 116.5634 60.352 -118.495 173.2599 -5.5871 0.5079 178.2234 -174.9921 2.7234 -54.8098 -174.0717 67.781 120.3155 1.0536 -117.0937 126.0287 6.2208 -114.9782 -55.1934 -175.0013 63.7997 -14.2247 164.3016 163.2891 -18.1846 -1.3921 178.3441 -178.179 1.5571 -179.6045 2.5776 1.1289 -176.6891 -178.461 59.7146 -56.7326 1.601 -120.2234 123.3294 -90.0104 90.0045 31.136 -148.8491 148.8293 -31.1559 -179.9874 0.1416 -0.0025 -179.8735 179.9965 -0.1488 0.0116 179.8663 -0.0074 -179.9708 179.8658 -0.0976 -0.0109 179.963 -179.868 0.1059 179.9897 0.008 -0.0474 179.9709 -179.9805 0.0012 0.0457 -179.9726</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">309</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 25200 NPrTT= 129982 LenC2= 19453 LenP2D= 59064.</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= 344 RedAO= T EigKep= 5.78D-04 NBF= 344</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 22 out of a maximum of 309</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00051 0.00111 0.00295 0.00490 0.00680 0.00804 0.00900 0.00983 0.01071 0.01209 0.01221 0.01304 0.01321 0.01403 0.01473 0.01651 0.01660 0.02125 0.02137 0.02153 0.02160 0.02163 0.02167 0.02182 0.02198 0.02219 0.02285 0.02322 0.02794 0.02923 0.03013 0.03236 0.03845 0.03920 0.04121 0.04257 0.04327 0.04519 0.04822 0.04978 0.05207 0.05399 0.05461 0.05929 0.06460 0.06586 0.06734 0.06808 0.06909 0.07029 0.07302 0.07486 0.07645 0.09542 0.09878 0.10000 0.11391 0.12530 0.13201 0.13772 0.14025 0.15502 0.15868 0.15946 0.15990 0.15998 0.16000 0.16002 0.16007 0.16013 0.16022 0.16058 0.16111 0.16491 0.16571 0.19652 0.19796 0.21475 0.21608 0.22089 0.22266 0.22873 0.23330 0.23584 0.24009 0.24236 0.24929 0.24987 0.25003 0.25044 0.25225 0.25597 0.25639 0.25997 0.26767 0.27371 0.27663 0.27984 0.29146 0.29324 0.30162 0.30766 0.31600 0.31727 0.31933 0.32298 0.33007 0.33239 0.33507 0.33677 0.33751 0.33788 0.33838 0.33938 0.34039 0.34049 0.34134 0.34224 0.34276 0.34438 0.34726 0.34938 0.35192 0.35220 0.35258 0.35374 0.35590 0.36050 0.36131 0.36556 0.37640 0.40080 0.41114 0.42647 0.43207 0.46601 0.46710 0.47529 0.47870 0.48946 0.50732 0.52755 0.52858 0.53624 0.56014 0.56569 0.58868 0.94180 0.95297 0.97445</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.34305982D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00161939 0.00000158 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000090 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000055 0.000010 0.009125 0.001619</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">-1.160808e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 19 20 20 21 21 21 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">8 18 11 43 20 23 17 18 23 30 52 9 10 31 11 16 32 12 14 33 13 34 15 17 15 35 36 19 20 21 18 22 19 37 38 39 40 41 42 44 45 24 25 46 47 26 27 28 48 29 49 30 50 30 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.5031 1.4306 1.4783 0.9925 1.4959 1.4027 1.2694 1.2406 1.2488 1.4069 0.9893 1.5558 1.5447 1.1079 1.5397 1.5232 1.1155 1.5372 1.5323 1.1088 1.5572 1.104 1.3725 1.508 1.5289 1.1123 1.1047 1.366 1.4983 1.5135 1.5031 1.3556 1.4851 1.0923 1.1038 1.1053 1.1086 1.0991 1.1086 1.0936 1.0965 1.5256 1.526 1.1087 1.1014 1.4175 1.418 1.4106 1.0948 1.4101 1.0967 1.4163 1.098 1.4127 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">8 11 20 30 1 1 1 9 9 10 8 8 8 11 11 16 8 8 8 12 12 14 2 2 2 9 9 13 10 10 15 11 11 11 15 15 35 10 10 19 12 12 13 9 9 18 4 4 12 1 1 5 14 14 17 3 3 3 14 14 38 15 15 15 40 40 41 16 16 44 3 3 6 23 23 23 25 25 46 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 7 7 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 2 3 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">18 43 23 52 9 10 31 10 31 31 11 16 32 16 32 32 12 14 33 14 33 33 9 13 34 13 34 34 15 17 17 15 35 36 35 36 36 19 20 20 13 21 21 18 22 22 12 19 19 5 16 16 17 37 37 14 38 39 38 39 39 40 41 42 41 42 42 44 45 45 6 24 24 25 46 47 46 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">108.2671 108.8077 114.9356 110.8033 103.373 112.1734 106.2665 114.823 110.6004 109.1887 114.4847 101.1227 106.441 118.9772 107.468 107.5392 108.7969 114.5449 108.4771 103.4214 112.7521 108.8909 110.7297 109.1049 103.316 112.0213 110.7465 110.5754 125.5121 107.6685 126.793 116.6309 107.767 106.3057 109.7018 108.9465 107.0553 111.3206 122.879 125.7985 121.9007 123.2876 114.8081 106.7142 131.0104 122.275 128.3897 125.2141 106.3897 121.8759 107.8296 130.2837 111.1155 126.8139 122.0569 107.2689 108.8492 107.8066 111.8797 111.9253 108.9754 109.8956 112.3434 109.8812 109.4701 106.0053 109.043 121.1872 119.4918 119.3194 122.764 110.6382 126.5914 113.4509 105.9563 108.8473 109.9049 110.8786 107.5289 121.1148 120.3577 118.5254 120.8357 119.5298 119.6252 121.3016 119.6684 119.03 119.7098 119.9059 120.3842 119.3422 121.5696 119.0882 122.8555 116.8597 120.2848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="146">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">18 18 18 8 8 43 43 43 23 23 23 20 20 52 52 1 1 1 10 10 10 31 31 31 1 1 1 9 9 9 31 31 31 8 8 8 16 16 16 32 32 32 8 8 11 11 32 32 8 8 14 14 33 33 8 8 12 12 33 33 2 2 2 9 9 9 34 34 34 10 10 17 17 10 10 15 15 11 11 35 35 36 36 10 10 20 20 10 10 10 19 19 19 12 12 12 13 13 13 9 9 22 22 9 9 18 18 4 4 12 12 3 3 3 6 6 6 23 23 46 46 47 47 24 24 27 27 24 24 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">8 8 8 18 18 11 11 11 20 20 20 23 23 30 30 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 16 16 16 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">9 10 31 5 16 9 13 34 14 38 39 6 24 28 29 11 16 32 11 16 32 11 16 32 12 14 33 12 14 33 12 14 33 2 13 34 2 13 34 2 13 34 18 22 18 22 18 22 15 17 15 17 15 17 19 20 19 20 19 20 15 35 36 15 35 36 15 35 36 13 21 13 21 4 19 4 19 12 21 12 21 12 21 17 37 17 37 3 38 39 3 38 39 40 41 42 40 41 42 1 5 1 5 44 45 44 45 14 37 14 37 25 46 47 25 46 47 26 27 26 27 26 27 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 7 29 7 29 7 28 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">29.4121 153.6664 -87.0819 170.0217 -11.0574 63.8767 -59.8591 -177.5166 166.318 -72.4508 45.6177 3.4661 -175.666 0.7655 -179.2829 -164.279 -35.0769 77.1477 73.2153 -157.5826 -45.358 -50.8919 78.3102 -169.4652 160.3197 45.1701 -76.6918 -82.0543 162.7961 40.9343 42.7968 -72.3528 165.7854 174.6504 -63.3058 60.6527 55.0133 177.0571 -58.9844 -67.3582 54.6856 178.6441 29.2019 -151.02 155.48 -24.7419 -82.184 97.5941 58.8891 -119.3432 -178.9464 2.8213 -61.4935 120.2743 116.3299 -64.1432 -1.9088 177.6182 -122.0344 57.4925 -162.5085 73.6638 -40.8319 74.5237 -49.3039 -163.7997 -49.5303 -173.358 72.1463 2.793 -177.9264 -179.3104 -0.0298 178.1125 -2.7894 -0.0907 179.0075 -63.8097 116.8528 59.02 -120.3175 175.9115 -3.426 0.2085 178.875 -179.3016 -0.6351 -43.1522 -162.4556 74.904 136.3044 17.0011 -105.6393 124.2841 2.1437 -119.4406 -56.3887 -178.5291 59.8866 -12.3076 166.491 167.8904 -13.3109 0.049 179.5876 179.7977 -0.6638 -179.2246 2.0351 1.6406 -177.0997 -128.2569 111.0782 -4.3006 52.6521 -68.0128 176.6084 -61.5341 118.9965 56.8752 -122.5942 175.6225 -3.8468 -179.2581 1.8553 0.2208 -178.6659 179.2318 -0.8109 -0.2511 179.7062 -0.0434 -179.9714 178.8422 -1.0859 0.1019 -179.9644 -179.8556 0.0781 179.8392 -0.1108 -0.2331 179.8169 -179.871 0.0819 0.1936</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.2363"
                                 y3="1.2871"
                                 z3="1.1660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.5788"
                                 y3="2.3987"
                                 z3="-1.9462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.0130"
                                 y3="-1.0939"
                                 z3="0.1779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.8986"
                                 y3="-3.7292"
                                 z3="0.6674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.8288"
                                 y3="3.4578"
                                 z3="1.8256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.8325"
                                 y3="-0.6627"
                                 z3="1.5285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="8.5235"
                                 y3="0.5995"
                                 z3="-0.2594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.3705"
                                 y3="0.6178"
                                 z3="0.5818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.8707"
                                 y3="1.6270"
                                 z3="-0.4513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.9966"
                                 y3="-0.7504"
                                 z3="-0.0156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.2555"
                                 y3="1.3397"
                                 z3="-1.0378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2496"
                                 y3="-1.5697"
                                 z3="-0.2671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.2841"
                                 y3="0.0401"
                                 z3="-1.8565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.1908"
                                 y3="-1.6378"
                                 z3="0.9079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.2960"
                                 y3="-1.2365"
                                 z3="-1.0453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6698"
                                 y3="2.8664"
                                 z3="0.3647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.1097"
                                 y3="-2.8103"
                                 z3="0.5538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.4821"
                                 y3="2.6302"
                                 z3="1.2182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.8071"
                                 y3="-2.7792"
                                 z3="1.2323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.2020"
                                 y3="-1.3020"
                                 z3="1.3225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.5489"
                                 y3="-2.0501"
                                 z3="-1.2368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.3658"
                                 y3="4.0015"
                                 z3="0.4572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.3259"
                                 y3="-0.7761"
                                 z3="0.4206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.0445"
                                 y3="-0.5874"
                                 z3="-0.8943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.5079"
                                 y3="-0.2705"
                                 z3="-0.7245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.9112"
                                 y3="1.0524"
                                 z3="-0.6200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.4286"
                                 y3="-1.3069"
                                 z3="-0.6757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.2658"
                                 y3="1.3456"
                                 z3="-0.4631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.7832"
                                 y3="-1.0136"
                                 z3="-0.5186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.2019"
                                 y3="0.3127"
                                 z3="-0.4123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.1046"
                                 y3="0.4769"
                                 z3="1.3910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.1477"
                                 y3="1.6985"
                                 z3="-1.2788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.4316"
                                 y3="-0.6287"
                                 z3="-0.9485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.0258"
                                 y3="1.3281"
                                 z3="-0.2583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.4415"
                                 y3="0.0161"
                                 z3="-2.5617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.1684"
                                 y3="0.0656"
                                 z3="-2.5089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.4297"
                                 y3="-3.5785"
                                 z3="1.8487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.6277"
                                 y3="-2.1310"
                                 z3="1.9030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.2174"
                                 y3="-0.4187"
                                 z3="1.9674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.4283"
                                 y3="-1.4346"
                                 z3="-1.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.6203"
                                 y3="-2.9304"
                                 z3="-0.5998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.6188"
                                 y3="-2.3892"
                                 z3="-2.2759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.9028"
                                 y3="2.4127"
                                 z3="-2.6453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.2530"
                                 y3="4.1759"
                                 z3="-0.1396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.0719"
                                 y3="4.7937"
                                 z3="1.1382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.5527"
                                 y3="0.2229"
                                 z3="-1.4461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.9335"
                                 y3="-1.5033"
                                 z3="-1.4873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.1898"
                                 y3="1.8638"
                                 z3="-0.6562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.1124"
                                 y3="-2.3431"
                                 z3="-0.7554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.5789"
                                 y3="2.3830"
                                 z3="-0.3810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.5075"
                                 y3="-1.8226"
                                 z3="-0.4793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.6322"
                                 y3="1.5644"
                                 z3="-0.2029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a52" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 22 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">388.2418999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,26,27,28,29,13,24,19,20,15,16,25,14,30,11,17,23,12,9,10,8,18,7,2,4,6,5,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,23.3,26.1,27.1,28.1/rA:52OOOO1O1O1OCCCCC3CC3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s2s9;s10;s11;s10;s12s13;s9;s4s12;s1s5s16;s14s17;s3s14;s15;s16;s3s6;s23;s24;s25;s25;s26;s27;s7s28s29;s8;s9;s10;s11;s13;s13;s19;s20;s20;s21;s21;s21;s2;s22;s22;s24;s24;s26;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2571702 0.0690366 0.0600426</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-18.76531 -18.75145 -10.03562 -10.03109 -9.99427 -9.98637 -9.98577 -9.96325 -9.95975 -9.94677 -9.94637 -9.94374 -9.94276 -9.93883 -9.92487 -9.92477 -9.92094 -9.91601 -9.91460 -9.90579 -9.90363 -9.90310 -9.90231 -9.89823 -9.89724 -1.05202 -1.03825 -0.99186 -0.97789 -0.97578 -0.97399 -0.95748 -0.82667 -0.79107 -0.78986 -0.76817 -0.73155 -0.72749 -0.70756 -0.68946 -0.68601 -0.66057 -0.65418 -0.63490 -0.61286 -0.60870 -0.57591 -0.56838 -0.56321 -0.54391 -0.53376 -0.52379 -0.51185 -0.50259 -0.48945 -0.47982 -0.47038 -0.46140 -0.46080 -0.45112 -0.44509 -0.44110 -0.43311 -0.42620 -0.41605 -0.41227 -0.40909 -0.40421 -0.39840 -0.39212 -0.39083 -0.38857 -0.38628 -0.38224 -0.37923 -0.37362 -0.36844 -0.36574 -0.36211 -0.35969 -0.35318 -0.34484 -0.34126 -0.33278 -0.32825 -0.32638 -0.32370 -0.31557 -0.31294 -0.29829 -0.29509 -0.29138 -0.27787 -0.26676 -0.26604 -0.25812 -0.25253 -0.24437 -0.23406 -0.23086 -0.23028 -0.20241 -0.19412</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="236">-0.10554 -0.09510 -0.04900 -0.04650 -0.03401 -0.01943 0.00697 0.01888 0.03583 0.03875 0.04836 0.06365 0.07143 0.08226 0.08295 0.08539 0.09172 0.09810 0.10081 0.10574 0.10843 0.11605 0.12047 0.12575 0.12878 0.13340 0.13662 0.14033 0.14414 0.14862 0.15320 0.15404 0.15690 0.16581 0.16721 0.17043 0.17337 0.17506 0.17982 0.18083 0.18733 0.19487 0.19920 0.20262 0.20685 0.21039 0.21990 0.22178 0.22584 0.23015 0.23390 0.23687 0.24304 0.24944 0.25096 0.25581 0.26344 0.26558 0.27518 0.27759 0.27966 0.29328 0.29605 0.29862 0.30126 0.30467 0.30809 0.31686 0.32030 0.32563 0.32889 0.33123 0.33213 0.33723 0.34575 0.35093 0.35510 0.35867 0.36382 0.36546 0.37270 0.37565 0.38209 0.38725 0.39202 0.39287 0.39989 0.40460 0.40858 0.41272 0.41587 0.41779 0.42163 0.42808 0.44364 0.44524 0.45041 0.45179 0.45860 0.46535 0.46944 0.47543 0.48519 0.49017 0.49318 0.49496 0.50191 0.50831 0.51113 0.51629 0.52480 0.53453 0.53745 0.54185 0.55325 0.55769 0.56323 0.56723 0.58444 0.59233 0.60607 0.61686 0.63587 0.63841 0.65076 0.65320 0.65608 0.66304 0.66797 0.69013 0.69585 0.70519 0.71819 0.72458 0.73880 0.75210 0.75854 0.76763 0.77761 0.78447 0.78957 0.80186 0.81124 0.82117 0.82681 0.83464 0.84185 0.85363 0.86021 0.86534 0.87612 0.87994 0.88226 0.89542 0.89993 0.91444 0.91737 0.93225 0.93550 0.95224 0.96146 0.96960 0.97304 0.98501 0.99825 1.00930 1.01639 1.03577 1.03787 1.04266 1.05190 1.05731 1.06557 1.06679 1.07543 1.09460 1.10871 1.12189 1.12834 1.14007 1.15263 1.17289 1.17822 1.18218 1.18916 1.21835 1.23247 1.26387 1.27433 1.29541 1.31578 1.33022 1.34492 1.37978 1.40963 1.43040 1.46726 1.49105 1.50948 1.66586 1.68105 1.69889 1.72974 1.73815 1.77960 1.82120 22.29308 22.32461 22.40820 22.42552 22.46508 22.51686 22.53030 22.54266 22.56188 22.56837 22.57932 22.61440 22.62611 22.63239 22.65374 22.67648 22.67765 22.70159 22.70621 22.71306 22.75224 22.79720 22.80449 41.50350 41.51115 41.52541 41.52670 41.54339 41.55843 41.56116</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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</array>
                     <array dataType="xsd:string"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 z3="0.758075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.588854"
                                 y3="2.715306"
                                 z3="1.095125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.747205"
                                 y3="-2.767681"
                                 z3="1.491426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.219598"
                                 y3="-1.151428"
                                 z3="1.64801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.349618"
                                 y3="-2.3722"
                                 z3="-1.234446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.333387"
                                 y3="4.031204"
                                 z3="-0.128971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.152764"
                                 y3="0.084329"
                                 z3="0.805372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.825384"
                                 y3="0.620259"
                                 z3="-0.454695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.316215"
                                 y3="0.303148"
                                 z3="-0.529024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.21847"
                                 y3="0.790686"
                                 z3="0.449486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.829846"
                                 y3="-0.481444"
                                 z3="-1.592642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.597742"
                                 y3="0.506902"
                                 z3="0.366504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.206053"
                                 y3="-0.773125"
                                 z3="-1.689599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.090067"
                                 y3="-0.275568"
                                 z3="-0.706455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.214143"
                                 y3="0.419171"
                                 z3="1.273327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.040065"
                                 y3="1.432917"
                                 z3="-1.392987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.279224"
                                 y3="-0.710593"
                                 z3="-0.829709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.99055"
                                 y3="1.173295"
                                 z3="-0.524115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.214676"
                                 y3="-0.267575"
                                 z3="-2.611017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.997097"
                                 y3="-0.282036"
                                 z3="-2.642868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.395492"
                                 y3="-3.51554"
                                 z3="2.205731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.777609"
                                 y3="-1.965192"
                                 z3="2.142665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.109196"
                                 y3="-0.30952"
                                 z3="2.355623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.27908"
                                 y3="-1.788231"
                                 z3="-1.079265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.3358"
                                 y3="-3.228682"
                                 z3="-0.545769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.394496"
                                 y3="-2.746923"
                                 z3="-2.276878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.897238"
                                 y3="2.18533"
                                 z3="-2.983211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.121588"
                                 y3="4.118091"
                                 z3="-0.882062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.074186"
                                 y3="4.905269"
                                 z3="0.480326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.673435"
                                 y3="1.718345"
                                 z3="-0.437771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.2957"
                                 y3="0.225613"
                                 z3="-1.336078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.836706"
                                 y3="1.379638"
                                 z3="1.289745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.147833"
                                 y3="-0.872303"
                                 z3="-2.35736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.282956"
                                 y3="0.891941"
                                 z3="1.133181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.607064"
                                 y3="-1.377397"
                                 z3="-2.508468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.985776"
                                 y3="-0.213569"
                                 z3="-0.115563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a52" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 22 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">388.2418999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,26,27,28,29,13,24,19,20,15,16,25,14,30,11,17,23,12,9,10,8,18,7,2,4,6,5,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,23.3,26.1,27.1,28.1/rA:52OOOO1O1O1OCCCCC3CC3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s2s9;s10;s11;s10;s12s13;s9;s4s12;s1s5s16;s14s17;s3s14;s15;s16;s3s6;s23;s24;s25;s25;s26;s27;s7s28s29;s8;s9;s10;s11;s13;s13;s19;s20;s20;s21;s21;s21;s2;s22;s22;s24;s24;s26;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2409783 0.0702398 0.0624759</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= 319 319 319 320 320 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 25200 NPrTT= 129982 LenC2= 19564 LenP2D= 59294.</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= 344 RedAO= T EigKep= 6.22D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 323 324 324 324 324 MxSgAt= 52 MxSgA2= 52.</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">-1413.77843331567</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1413.95041082773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171977512065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.03495610708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084545279347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1413.37045782496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.664498282113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.31747116392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.947013338951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.35948658955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042015425637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.36485024848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005363658927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.36538896777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000538719290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.36544750720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058539434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.36546082289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013315681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.36558812948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127306595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.36560232174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014192257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.36559952472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002797017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.36560273266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003207940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.36560283750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.36560283932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.36560283956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.36560283964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-1414.36560284</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.409957889311e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.941397491029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.298611580594e+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=      377790 IEndB=      377790 NGot=   983040000 MDV=   982797531</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982797531 LenY=   982678754</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">-9.86632905e-01 6.99392625e-01 -1.97822264e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039803646 -0.024992521 0.020306126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023578998 0.024746695 -0.000232453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002117798 0.003248605 -0.030316575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055010647 -0.057944785 0.003406105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027292155 0.020455831 0.023629110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007012712 0.000797373 0.036439475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031118871 -0.010145065 0.002441242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007966592 -0.025528004 -0.016004672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013584217 -0.000010295 0.005204048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001306502 -0.000019015 -0.000462915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013820417 -0.008615477 -0.001409609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011533362 -0.006087993 0.014915600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003611239 -0.009801067 -0.000265759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027704809 0.017024452 -0.002094619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014822519 0.002561480 -0.013535259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004517321 0.008213812 -0.001023891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027203901 0.030544585 0.000795021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021684411 0.012730070 -0.017417791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008861376 -0.001797963 -0.001890130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016102192 -0.009506978 0.033272042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001394071 -0.005026465 0.007474511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014074005 0.014209378 -0.003842837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009629465 0.004308699 -0.028919496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005700223 0.000766429 -0.005589608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031651678 -0.005733758 -0.005127983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006025803 0.011325714 0.001075221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011822463 -0.005042922 0.001157256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007776108 0.011670775 -0.000235579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008946491 -0.016155404 0.000329701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015332850 -0.001164093 -0.001373984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005574915 -0.002437087 0.000654098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005187020 -0.006674456 -0.006930424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005373219 0.007022002 -0.005172045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004135289 0.002332616 0.001912795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010179838 0.003106533 -0.001899084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006006400 0.002485108 0.001816353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001993419 -0.007411508 0.004702838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000965060 -0.004160022 0.004755608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000940812 0.007572073 0.003272933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006134177 0.006342568 -0.002634762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004799729 -0.006232334 0.004899554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002290373 -0.000093155 -0.008147612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009836807 0.003046041 -0.013392979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005745904 0.000672934 -0.006075242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004609083 0.003275347 0.006123375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005985719 0.001946716 -0.003297812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004845784 -0.003925803 -0.003622586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005083862 0.003731964 -0.000146430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002542856 -0.005590652 -0.000538188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003843787 0.007666357 0.000784710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006114858 -0.001839342 0.000534062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007491712 0.014132003 0.001698541</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057944785</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013517195</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40355533270</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40362274501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067412308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40362293189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40382168371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198751820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40383142828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009744565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40382353375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007894525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40383285330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009319547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40383321261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40383321471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40383321540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40383321553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40383321557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1414.40383322</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.407744289249e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.906644499099e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.282759952834e+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=      377790 IEndB=      377790 NGot=   983040000 MDV=   982797531</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982797531 LenY=   982678754</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="344">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="344">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="344">-18.817884 -18.816400 -18.794190 -18.791385 -18.774408 -18.767579 -18.755688 -10.039986 -10.035539 -9.994929 -9.993051 -9.991083 -9.970162 -9.969733 -9.953815 -9.953621 -9.952939 -9.950662 -9.948618 -9.932913 -9.932806 -9.928798 -9.924895 -9.924585 -9.919211 -9.911866 -9.911548 -9.908320 -9.906107 -9.899831 -1.016890 -1.014917 -0.971440 -0.960474 -0.954016 -0.947579 -0.938604 -0.818429 -0.783657 -0.782405 -0.761369 -0.725508 -0.721969 -0.705022 -0.684642 -0.681887 -0.655751 -0.649125 -0.629957 -0.608614 -0.599919 -0.568472 -0.562310 -0.557168 -0.542464 -0.523362 -0.516775 -0.503938 -0.495458 -0.484148 -0.472341 -0.465691 -0.454046 -0.452287 -0.444443 -0.437480 -0.435716 -0.431873 -0.418995 -0.413083 -0.407900 -0.402420 -0.398829 -0.396748 -0.392205 -0.389189 -0.380838 -0.379800 -0.376197 -0.373003 -0.366917 -0.364726 -0.361949 -0.356629 -0.353153 -0.351321 -0.347120 -0.341491 -0.334738 -0.329921 -0.326622 -0.325559 -0.319137 -0.315556 -0.300273 -0.296647 -0.287604 -0.275017 -0.266236 -0.262687 -0.257003 -0.252017 -0.245549 -0.236588 -0.232775 -0.228979 -0.205663 -0.196774 -0.114703 -0.103881 -0.055515 -0.053391 -0.041532 -0.027384 -0.002161 0.007870 0.019900 0.030449 0.034280 0.043634 0.066186 0.071152 0.081815 0.087228 0.089892 0.091012 0.094613 0.100903 0.104001 0.109356 0.112118 0.114324 0.119242 0.121169 0.126545 0.129530 0.132889 0.137643 0.142100 0.150909 0.154666 0.155950 0.157928 0.160745 0.166099 0.169589 0.171182 0.173719 0.179696 0.182831 0.185550 0.188485 0.193970 0.201065 0.209916 0.212049 0.216620 0.219456 0.222595 0.231284 0.233144 0.239408 0.243097 0.254400 0.256430 0.266654 0.267290 0.269181 0.270176 0.281088 0.285617 0.289454 0.294817 0.299958 0.303233 0.310597 0.314992 0.316527 0.323248 0.327626 0.328866 0.337332 0.340056 0.342436 0.349012 0.350561 0.356429 0.360065 0.365507 0.367579 0.374662 0.376547 0.382656 0.385969 0.391825 0.396933 0.397723 0.400677 0.403980 0.412946 0.416046 0.420801 0.426189 0.433243 0.434570 0.440975 0.448003 0.451744 0.455320 0.462764 0.468680 0.472558 0.480356 0.485784 0.490048 0.494934 0.501996 0.503598 0.511470 0.518069 0.523262 0.529745 0.533541 0.541925 0.556135 0.562182 0.570071 0.585915 0.592199 0.608401 0.621705 0.629176 0.633709 0.639075 0.653175 0.658577 0.671414 0.675860 0.690821 0.699066 0.700204 0.717338 0.722120 0.736658 0.759264 0.769227 0.775365 0.779527 0.783724 0.787433 0.803912 0.810500 0.822899 0.828731 0.832720 0.844570 0.855403 0.869750 0.873488 0.877302 0.882899 0.889186 0.900595 0.905766 0.915030 0.923106 0.927434 0.937504 0.955822 0.958908 0.965299 0.976711 0.990493 1.007716 1.010530 1.020559 1.039373 1.047563 1.048328 1.050705 1.056749 1.060496 1.070440 1.080030 1.089255 1.107424 1.132520 1.137066 1.149118 1.172448 1.176812 1.181561 1.188217 1.212334 1.236475 1.252971 1.264648 1.295291 1.316221 1.328907 1.336428 1.359644 1.412267 1.420448 1.451402 1.477381 1.501629 1.653140 1.675356 1.695370 1.713509 1.717422 1.766324 1.810866 22.272784 22.309482 22.396646 22.425869 22.456607 22.508057 22.524081 22.533676 22.548165 22.565872 22.571329 22.600760 22.618447 22.619405 22.643049 22.657041 22.664550 22.685800 22.693024 22.702638 22.726401 22.771647 22.773608 41.487113 41.502111 41.515784 41.516621 41.535219 41.552311 41.554804</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="344">29.115386 29.115659 29.116992 29.118061 29.116770 29.116909 29.117097 15.955703 15.957067 15.958105 15.955372 15.960174 15.957502 15.956994 15.954267 15.955980 15.955024 15.953786 15.955159 15.953003 15.955244 15.954567 15.952545 15.954873 15.956084 15.955233 15.954876 15.954892 15.954790 15.954809 2.446278 2.486777 2.582375 2.503357 2.708545 2.622284 2.811972 1.534176 1.563569 1.567884 1.551387 1.572142 1.645591 1.639920 1.658656 1.606735 1.514024 1.708554 1.659942 1.603057 1.704791 1.575070 1.487858 1.541348 1.650783 1.589105 1.684644 1.435260 1.436342 1.278734 1.435192 1.496662 1.411382 1.437394 1.340793 1.460805 1.330503 1.370747 1.430799 1.781812 1.415645 1.351896 1.570896 1.440279 1.725937 1.748493 1.314479 1.315342 1.431071 1.340405 1.423751 1.502551 1.887289 1.427763 1.557958 1.511732 1.529165 1.630364 1.659739 1.642765 1.688749 1.897370 1.846936 1.831356 2.021559 1.772371 1.542474 2.179701 1.683012 2.083308 1.903913 1.802524 1.981756 2.083878 1.985073 1.444598 2.353518 1.682358 1.791056 1.757236 1.608474 2.094175 1.436145 1.727103 1.938315 1.710395 2.048981 1.537489 1.906167 1.814728 1.455165 1.449985 1.337756 1.382013 1.396410 1.505667 1.339944 1.559342 1.450055 1.571731 1.200240 1.928155 1.681985 1.485985 1.553636 1.370702 1.589495 1.517475 1.463509 1.354626 1.272257 1.424401 1.532745 1.445104 1.379954 1.770933 1.496417 1.424673 1.721227 1.690759 1.602170 1.804040 1.592519 1.912711 1.447275 1.316345 1.505981 1.916565 1.518468 1.802318 1.757277 1.436267 1.499309 1.673401 1.450267 1.782964 1.541969 1.468401 1.635810 1.528328 1.908892 1.480762 1.561337 1.363208 1.618836 1.559587 1.691259 1.652440 1.924025 1.841218 1.636380 1.996705 1.803982 1.904584 1.679815 1.965821 1.983592 1.870686 1.962257 1.799098 1.850977 1.937761 1.955572 1.667320 1.863838 1.844657 1.952143 1.992744 2.013721 1.787203 1.850733 1.757805 2.314667 2.019336 2.030679 2.338341 1.865332 1.910623 2.105787 2.909247 1.917426 2.056937 2.261944 2.123918 2.121611 2.436708 2.406295 2.202409 2.117776 2.268697 2.150976 2.398019 2.237696 2.274243 1.895029 2.068550 2.360831 2.240655 2.085365 2.413299 3.247182 2.482382 2.440816 2.178512 2.549079 2.094579 2.126965 2.374218 2.146881 2.469794 2.402633 2.500973 2.454352 2.538204 2.547882 2.605030 2.305602 2.459279 2.553739 2.414174 2.673032 2.648470 2.743613 2.655724 2.716053 2.952868 2.768350 2.792594 2.851918 2.750078 2.769520 2.694191 2.792606 2.907765 2.841559 2.824016 2.951141 2.947111 2.943217 2.944862 2.879637 2.823917 2.998991 2.944880 2.916503 2.901089 2.974150 2.931926 2.789593 2.768729 2.753696 2.840096 3.006369 2.898752 2.932121 2.958721 2.702978 2.813992 2.919730 2.911212 2.522847 2.783365 2.830729 2.635598 2.724828 2.914198 2.879295 3.092045 2.826161 2.864862 2.761911 3.038779 3.043066 3.174124 2.926902 3.272341 3.376708 5.045484 5.088967 5.099839 5.067940 4.800264 5.163672 5.296760 57.409733 57.414310 57.410095 57.401585 57.409710 57.407501 57.406819 57.397411 57.407704 57.403973 57.407561 57.391844 57.393800 57.392664 57.391304 57.383900 57.405163 57.385504 57.396786 57.403550 57.390035 57.404917 57.382599 105.848499 105.849127 105.846157 105.846044 105.841518 105.842359 105.840518</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.407744289249D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21699.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-22T15:17:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="344">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  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  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">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</array>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.03853264e-01 4.93049183e-01 -1.65683815e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5766</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.4631 16.5419 -5.2443</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">183.7060 40.6656 -27.2941 61.2262 100.2279 92.9066 -15.7962 -30.5485 -29.7803 -20.5988</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000174863</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H22O7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.31457"
                        y3="1.31954"
                        z3="1.24754"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.56595"
                        y3="2.17197"
                        z3="-2.24994"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.01263"
                        y3="-0.66387"
                        z3="0.47712"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.84602"
                        y3="-3.88112"
                        z3="0.90291"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.96352"
                        y3="3.5789"
                        z3="1.72926"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.51998"
                        y3="0.27479"
                        z3="1.98368"/>
                  <atom elementType="O"
                        id="a7"
                        x3="8.4519"
                        y3="-0.59567"
                        z3="-0.85564"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.39314"
                        y3="0.54749"
                        z3="0.54051"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.82779"
                        y3="1.50455"
                        z3="-0.60649"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.90575"
                        y3="-0.84258"
                        z3="0.07555"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.17208"
                        y3="1.14287"
                        z3="-1.26443"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.12961"
                        y3="-1.73864"
                        z3="-0.17394"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.12265"
                        y3="-0.24501"
                        z3="-1.9689"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.10393"
                        y3="-1.61972"
                        z3="1.12481"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.14289"
                        y3="-1.47527"
                        z3="-1.06143"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.67875"
                        y3="2.86095"
                        z3="0.07025"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.0296"
                        y3="-2.91991"
                        z3="0.75808"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.58885"
                        y3="2.71531"
                        z3="1.09513"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.74721"
                        y3="-2.76768"
                        z3="1.49143"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.2196"
                        y3="-1.15143"
                        z3="1.64801"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.34962"
                        y3="-2.3722"
                        z3="-1.23445"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.33339"
                        y3="4.0312"
                        z3="-0.12897"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.15276"
                        y3="0.08433"
                        z3="0.80537"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.82538"
                        y3="0.62026"
                        z3="-0.4547"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.31621"
                        y3="0.30315"
                        z3="-0.52902"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.21847"
                        y3="0.79069"
                        z3="0.44949"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.82985"
                        y3="-0.48144"
                        z3="-1.59264"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.59774"
                        y3="0.5069"
                        z3="0.3665"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.20605"
                        y3="-0.77313"
                        z3="-1.6896"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.09007"
                        y3="-0.27557"
                        z3="-0.70646"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.21414"
                        y3="0.41917"
                        z3="1.27333"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.04007"
                        y3="1.43292"
                        z3="-1.39299"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.27922"
                        y3="-0.71059"
                        z3="-0.82971"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.99055"
                        y3="1.17329"
                        z3="-0.52412"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.21468"
                        y3="-0.26758"
                        z3="-2.61102"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.9971"
                        y3="-0.28204"
                        z3="-2.64287"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.39549"
                        y3="-3.51554"
                        z3="2.20573"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.77761"
                        y3="-1.96519"
                        z3="2.14267"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.1092"
                        y3="-0.30952"
                        z3="2.35562"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.27908"
                        y3="-1.78823"
                        z3="-1.07926"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.3358"
                        y3="-3.22868"
                        z3="-0.54577"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.3945"
                        y3="-2.74692"
                        z3="-2.27688"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.89724"
                        y3="2.18533"
                        z3="-2.98321"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.12159"
                        y3="4.11809"
                        z3="-0.88206"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.07419"
                        y3="4.90527"
                        z3="0.48033"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.67344"
                        y3="1.71835"
                        z3="-0.43777"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.2957"
                        y3="0.22561"
                        z3="-1.33608"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.83671"
                        y3="1.37964"
                        z3="1.28975"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.14783"
                        y3="-0.8723"
                        z3="-2.35736"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.28296"
                        y3="0.89194"
                        z3="1.13318"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.60706"
                        y3="-1.3774"
                        z3="-2.50847"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.98578"
                        y3="-0.21357"
                        z3="-0.11556"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <formula concise="C 23 H 22 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.2418999999997</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/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,26,27,28,29,13,24,19,20,15,16,25,14,30,11,17,23,12,9,10,8,18,7,2,4,6,5,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,23.3,26.1,27.1,28.1/rA:52OOOO1O1O1OCCCCC3CC3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s2s9;s10;s11;s10;s12s13;s9;s4s12;s1s5s16;s14s17;s3s14;s15;s16;s3s6;s23;s24;s25;s25;s26;s27;s7s28s29;s8;s9;s10;s11;s13;s13;s19;s20;s20;s21;s21;s21;s2;s22;s22;s24;s24;s26;s27;s28;s29;s7;/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-12428.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=000174863-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000174863</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000114 0.000029 0.050489 0.017131</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.389351e-06</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">2801.7363496676</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">808</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C23H22O7</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.230801"
                                 y3="1.244171"
                                 z3="-1.315443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.524208"
                                 y3="2.202897"
                                 z3="2.114533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.079326"
                                 y3="-0.724469"
                                 z3="-0.460394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.784545"
                                 y3="-3.937097"
                                 z3="-0.860704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.865699"
                                 y3="3.488272"
                                 z3="-1.854618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.609306"
                                 y3="0.167562"
                                 z3="-1.972465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.500913"
                                 y3="-0.642685"
                                 z3="0.966854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.321105"
                                 y3="0.495287"
                                 z3="-0.601541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.767251"
                                 y3="1.484976"
                                 z3="0.512891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.844606"
                                 y3="-0.882934"
                                 z3="-0.092138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.121187"
                                 y3="1.145782"
                                 z3="1.162967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.074701"
                                 y3="-1.767958"
                                 z3="0.165965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.085708"
                                 y3="-0.222278"
                                 z3="1.905993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.031978"
                                 y3="-1.691228"
                                 z3="-1.109053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.098465"
                                 y3="-1.477043"
                                 z3="1.032577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.60475"
                                 y3="2.821716"
                                 z3="-0.198962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.966733"
                                 y3="-2.974804"
                                 z3="-0.731771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.502188"
                                 y3="2.644455"
                                 z3="-1.205134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.674433"
                                 y3="-2.846859"
                                 z3="-1.452255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.299833"
                                 y3="-1.241675"
                                 z3="-1.627652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.310442"
                                 y3="-2.365096"
                                 z3="1.214486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.257844"
                                 y3="3.999056"
                                 z3="-0.040606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.226206"
                                 y3="0.010837"
                                 z3="-0.794247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.884312"
                                 y3="0.579235"
                                 z3="0.459239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.372946"
                                 y3="0.259655"
                                 z3="0.561707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.289482"
                                 y3="0.717194"
                                 z3="-0.418017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.870036"
                                 y3="-0.496885"
                                 z3="1.653144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.66657"
                                 y3="0.431514"
                                 z3="-0.309272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.243851"
                                 y3="-0.790064"
                                 z3="1.776035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.142242"
                                 y3="-0.32258"
                                 z3="0.791165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.132997"
                                 y3="0.34935"
                                 z3="-1.341184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.990026"
                                 y3="1.432622"
                                 z3="1.31127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.229403"
                                 y3="-0.727974"
                                 z3="0.817228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.929898"
                                 y3="1.158313"
                                 z3="0.411486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.186206"
                                 y3="-0.229947"
                                 z3="2.560269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.96893"
                                 y3="-0.237973"
                                 z3="2.569264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.3161"
                                 y3="-3.615236"
                                 z3="-2.141039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.861372"
                                 y3="-2.070512"
                                 z3="-2.092382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.201526"
                                 y3="-0.419274"
                                 z3="-2.359571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.235783"
                                 y3="-1.78274"
                                 z3="1.03117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.290683"
                                 y3="-3.240294"
                                 z3="0.549906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.370113"
                                 y3="-2.710771"
                                 z3="2.266172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.865008"
                                 y3="2.234408"
                                 z3="2.855811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.055423"
                                 y3="4.109144"
                                 z3="0.699465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.987742"
                                 y3="4.855164"
                                 z3="-0.670322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.736409"
                                 y3="1.676904"
                                 z3="0.410088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.341894"
                                 y3="0.210711"
                                 z3="1.344179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.920676"
                                 y3="1.283922"
                                 z3="-1.279089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.176826"
                                 y3="-0.864369"
                                 z3="2.419383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.362986"
                                 y3="0.793116"
                                 z3="-1.077267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.632125"
                                 y3="-1.372756"
                                 z3="2.6164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-9.045646"
                                 y3="-0.282813"
                                 z3="0.223556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a52" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 22 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">388.2418999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,26,27,28,29,13,24,19,20,15,16,25,14,30,11,17,23,12,9,10,8,18,7,2,4,6,5,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,23.3,26.1,27.1,28.1/rA:52OOOO1O1O1OCCCCC3CC3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s2s9;s10;s11;s10;s12s13;s9;s4s12;s1s5s16;s14s17;s3s14;s15;s16;s3s6;s23;s24;s25;s25;s26;s27;s7s28s29;s8;s9;s10;s11;s13;s13;s19;s20;s20;s21;s21;s21;s2;s22;s22;s24;s24;s26;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2409783 0.0702398 0.0624759</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= 25200 NPrTT= 129982 LenC2= 19564 LenP2D= 59294.</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= 344 RedAO= T EigKep= 6.22D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 324 324 324 324 324 MxSgAt= 52 MxSgA2= 52.</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">-1413.84273653667</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1413.98738804340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144651506728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.00546052428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018072480874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1413.49706012136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.508400402914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.37328104356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.876220922197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.39053197944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017250935883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40218741597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011655436530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40363432080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001446904832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40372558949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091268685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40375021352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024624033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40382538965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075176130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40383549146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010101809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40382558682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009904642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40384039962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014812799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40384083676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000437139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40384084495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40384084677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40384084678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.40384084686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</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">-1414.40384085</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.407744271217e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.906644248650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.282759786918e+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=      378358 IEndB=      378358 NGot=   939524096 MDV=   939281059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281059 LenY=   939162282</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 939523228 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= 640000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 5.97D+02 9.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 2.31D+02 2.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 5.84D-01 4.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 2.81D-04 9.49D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 5.54D-08 2.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 6.30D-12 2.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 3.55D-15 2.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 762 with 159 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 276.12 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">345.511 -14.778 265.296 35.376 -3.370 217.555</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">575.366 -30.969 499.896 83.823 -10.136 435.348</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">PT10725.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-22T16:03:04.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-18.81788 -18.81640 -18.79419 -18.79139 -18.77441 -18.76758 -18.75569 -10.03998 -10.03554 -9.99493 -9.99305 -9.99108 -9.97016 -9.96973 -9.95381 -9.95363 -9.95294 -9.95066 -9.94862 -9.93292 -9.93281 -9.92880 -9.92489 -9.92458 -9.91921 -9.91186 -9.91154 -9.90832 -9.90610 -9.89983 -1.01689 -1.01492 -0.97144 -0.96048 -0.95402 -0.94758 -0.93860 -0.81843 -0.78365 -0.78240 -0.76137 -0.72551 -0.72197 -0.70502 -0.68464 -0.68189 -0.65575 -0.64913 -0.62996 -0.60861 -0.59992 -0.56847 -0.56231 -0.55717 -0.54246 -0.52336 -0.51678 -0.50394 -0.49546 -0.48415 -0.47234 -0.46569 -0.45405 -0.45229 -0.44444 -0.43748 -0.43572 -0.43187 -0.41900 -0.41308 -0.40790 -0.40242 -0.39883 -0.39675 -0.39221 -0.38919 -0.38084 -0.37980 -0.37620 -0.37300 -0.36692 -0.36473 -0.36195 -0.35663 -0.35315 -0.35132 -0.34712 -0.34149 -0.33474 -0.32992 -0.32662 -0.32556 -0.31914 -0.31556 -0.30027 -0.29665 -0.28760 -0.27502 -0.26624 -0.26269 -0.25700 -0.25202 -0.24555 -0.23659 -0.23278 -0.22898 -0.20567 -0.19678</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="236">-0.11470 -0.10388 -0.05552 -0.05339 -0.04153 -0.02738 -0.00216 0.00787 0.01990 0.03045 0.03428 0.04364 0.06618 0.07115 0.08181 0.08724 0.08989 0.09101 0.09461 0.10090 0.10400 0.10936 0.11212 0.11432 0.11924 0.12116 0.12654 0.12953 0.13289 0.13764 0.14210 0.15091 0.15467 0.15595 0.15793 0.16075 0.16610 0.16959 0.17118 0.17372 0.17970 0.18283 0.18555 0.18848 0.19397 0.20106 0.20992 0.21205 0.21662 0.21946 0.22260 0.23128 0.23314 0.23941 0.24310 0.25440 0.25643 0.26665 0.26728 0.26918 0.27019 0.28110 0.28561 0.28946 0.29482 0.29997 0.30323 0.31060 0.31499 0.31652 0.32325 0.32762 0.32887 0.33733 0.34005 0.34244 0.34901 0.35056 0.35643 0.36006 0.36551 0.36760 0.37467 0.37654 0.38265 0.38596 0.39183 0.39694 0.39771 0.40068 0.40398 0.41298 0.41605 0.42083 0.42619 0.43324 0.43456 0.44097 0.44800 0.45174 0.45532 0.46277 0.46867 0.47255 0.48035 0.48578 0.49005 0.49493 0.50199 0.50359 0.51147 0.51806 0.52326 0.52974 0.53355 0.54192 0.55613 0.56218 0.57007 0.58591 0.59220 0.60839 0.62170 0.62918 0.63371 0.63907 0.65317 0.65857 0.67140 0.67586 0.69082 0.69906 0.70020 0.71733 0.72213 0.73666 0.75926 0.76924 0.77535 0.77952 0.78372 0.78743 0.80391 0.81049 0.82290 0.82873 0.83273 0.84457 0.85540 0.86975 0.87349 0.87730 0.88290 0.88919 0.90059 0.90577 0.91503 0.92310 0.92744 0.93751 0.95582 0.95891 0.96530 0.97670 0.99050 1.00772 1.01053 1.02056 1.03938 1.04756 1.04833 1.05070 1.05675 1.06049 1.07044 1.08003 1.08926 1.10742 1.13252 1.13707 1.14912 1.17245 1.17681 1.18157 1.18822 1.21234 1.23648 1.25297 1.26465 1.29529 1.31623 1.32891 1.33643 1.35965 1.41226 1.42044 1.45140 1.47737 1.50162 1.65314 1.67535 1.69537 1.71351 1.71742 1.76632 1.81088 22.27279 22.30948 22.39664 22.42587 22.45661 22.50806 22.52408 22.53368 22.54816 22.56587 22.57133 22.60076 22.61845 22.61940 22.64305 22.65704 22.66455 22.68580 22.69303 22.70264 22.72640 22.77164 22.77361 41.48711 41.50211 41.51578 41.51662 41.53522 41.55231 41.55480</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.262430 -0.426479 -0.280751 -0.217230 -0.185663 -0.232062 -0.434706 -0.108983 -0.187832 -0.398164 -0.121508 0.183317 -0.581204 0.520391 0.248579 0.287962 -0.027287 0.086289 -0.542369 -0.474777 -0.841397 -0.679489 0.325001 -0.674561 0.461833 -0.320754 -0.403339 -0.385084 -0.341277 0.281072 0.270486 0.227258 0.268077 0.253771 0.210592 0.247776 0.282002 0.249036 0.280631 0.230217 0.309221 0.237131 0.335683 0.270031 0.255341 0.251605 0.237874 0.259855 0.230832 0.220584 0.250939 0.353962</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">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="30">-0.262430 -0.090796 -0.280751 -0.217230 -0.185663 -0.232062 -0.080744 0.161503 0.039425 -0.130087 0.132263 0.183317 -0.122837 0.520391 0.248579 0.287962 -0.027287 0.086289 -0.260367 0.054890 -0.064828 -0.154117 0.325001 -0.185083 0.461833 -0.060899 -0.172507 -0.164500 -0.090338 0.281072</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.23493930e-01 5.40032213e-01 1.63584217e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.45510663e+02 -1.47782787e+01 2.65295657e+02 3.53757447e+01 -3.36959995e+00 2.17555019e+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">-2.5715 -0.0006 0.0005 0.0007 3.4061 6.7934 9.4336 14.7094 20.2408</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">8.2663 14.4824 20.1310 24.6667 37.1660 53.7492 59.5890 73.5053 87.6963 110.2168 129.9689 138.7856 145.8207 161.1960 173.2300 181.6996 203.2864 222.1283 232.1766 248.9570 265.2616 272.5773 280.7772 295.5176 307.4370 328.1783 337.1496 345.5427 358.1794 366.3060 378.9656 398.6624 400.4581 408.1822 411.4844 444.9627 453.1666 476.5495 510.6600 527.0143 531.8727 555.0528 568.4022 597.6165 615.1897 618.7549 634.3283 646.8657 658.7655 692.2808 697.1878 719.8354 730.1740 755.9419 775.0451 799.3483 803.5306 809.7818 822.2153 832.8366 851.4112 863.7512 882.9346 896.1037 903.2879 926.5576 932.2716 937.6389 946.2631 951.6134 956.5421 976.2156 986.6680 1005.1905 1007.3763 1012.0924 1026.6250 1039.1932 1050.2662 1055.8716 1083.1425 1084.9578 1108.0232 1115.6908 1122.7328 1146.1138 1163.7352 1169.0211 1174.5235 1182.0494 1190.7538 1202.9236 1208.6465 1212.6571 1214.9068 1233.9119 1243.3628 1248.5993 1252.7750 1277.5306 1289.7218 1296.3675 1306.4556 1316.9713 1325.4169 1327.8809 1351.3853 1354.5943 1357.3455 1371.7692 1389.1607 1393.8137 1407.2149 1427.7779 1446.6888 1448.0518 1450.5087 1470.4894 1483.5059 1504.6965 1591.5646 1599.8597 1627.2505 1630.7097 1648.9724 1666.0971 1671.6895 1698.8328 2916.1341 2952.2212 2961.5853 2982.4459 2987.8718 3003.5388 3011.0507 3028.5485 3050.7247 3060.9725 3074.9985 3086.6499 3101.9017 3115.9074 3119.0298 3127.4969 3158.5062 3171.1986 3186.4438 3222.8461 3536.1665 3581.7054</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">7.0483 4.8279 6.6625 5.5726 6.5555 6.2558 5.3635 5.8343 5.3955 6.7013 6.0207 6.2936 3.8272 1.5329 2.2680 6.2417 4.3060 4.6379 4.5493 3.4985 4.4028 5.0510 2.8973 3.3509 2.5237 4.4003 1.7531 4.3348 3.9450 1.1160 4.9217 4.1970 3.5874 3.5230 2.9780 4.1746 4.9823 3.9694 3.1562 3.1531 3.6743 4.3990 4.6942 3.1595 5.2389 5.7320 6.6900 3.5956 3.3199 3.3723 4.0481 4.1567 3.8012 4.4942 3.7412 1.8722 3.9058 1.5588 2.1208 3.5018 2.4671 2.9123 3.2330 1.9724 6.1686 2.1383 2.2840 2.6142 3.1777 1.9834 1.5706 2.5842 2.0543 2.8225 1.8362 1.5411 3.5370 1.8124 4.6249 2.5341 2.9190 2.2812 1.5393 2.4886 2.7254 1.3577 1.7364 1.2572 1.4156 1.1248 1.5510 1.6502 1.6409 1.5118 1.3995 2.1473 2.5642 2.8757 2.4846 1.3541 1.3029 1.6482 1.3632 1.6456 2.1015 1.5532 1.3852 1.3678 1.4547 1.2881 1.1967 6.0819 1.1614 2.6726 1.0982 1.0783 1.1075 1.0871 1.0505 2.6965 8.4758 6.5206 6.3599 8.0274 10.2416 7.9718 7.0917 12.2629 1.0802 1.0664 1.0398 1.0816 1.0656 1.0869 1.0568 1.0949 1.0876 1.0925 1.1055 1.0947 1.0617 1.0897 1.0981 1.0898 1.0950 1.0954 1.0980 1.1158 1.0659 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0003 0.0006 0.0016 0.0020 0.0053 0.0106 0.0112 0.0186 0.0244 0.0480 0.0599 0.0714 0.0479 0.0235 0.0401 0.1214 0.1048 0.1348 0.1445 0.1278 0.1825 0.2211 0.1346 0.1724 0.1405 0.2792 0.1174 0.3049 0.2982 0.0882 0.4165 0.3930 0.3390 0.3458 0.2971 0.4870 0.6028 0.5311 0.4849 0.5160 0.6124 0.7985 0.8936 0.6648 1.1682 1.2930 1.5860 0.8864 0.8489 0.9522 1.1593 1.2690 1.1941 1.5132 1.3241 0.7048 1.4858 0.6023 0.8447 1.4311 1.0537 1.2802 1.4849 0.9332 2.9654 1.0816 1.1696 1.3541 1.6764 1.0582 0.8467 1.4510 1.1783 1.6803 1.0979 0.9301 2.1964 1.1532 3.0057 1.6645 2.0177 1.5821 1.1135 1.8251 2.0241 1.0508 1.3855 1.0123 1.1506 0.9260 1.2957 1.4069 1.4123 1.3099 1.2171 1.9262 2.3356 2.6414 2.2975 1.3021 1.2768 1.6320 1.3709 1.6816 2.1751 1.6136 1.4904 1.4787 1.5790 1.4281 1.3606 6.9615 1.3551 3.2100 1.3543 1.3322 1.3729 1.3850 1.3622 3.5971 12.6497 9.8334 9.9222 12.5771 16.4076 13.0379 11.6764 20.8518 5.4120 5.4759 5.3735 5.6684 5.6049 5.7769 5.6452 5.9167 5.9641 6.0310 6.1591 6.1451 6.0189 6.2333 6.2938 6.2805 6.4362 6.4905 6.5686 6.8284 7.8529 8.0573</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.2538 0.5443 0.2730 1.4359 1.6267 1.0414 0.2732 0.6694 8.7578 0.4931 2.2427 0.5895 1.9677 1.8447 4.4909 2.3257 6.1075 7.8910 3.7742 13.0590 2.8676 6.3059 7.0761 4.7111 20.6614 3.6692 81.7294 1.9500 5.5702 144.3770 1.1368 3.7402 9.6813 2.6205 0.5477 15.9129 15.9822 6.0142 19.7300 6.6075 18.5960 18.1172 18.3150 6.7896 2.2097 1.0077 0.3023 8.3295 10.0461 2.4626 2.9440 11.5810 0.0422 9.1902 19.4029 7.3113 55.7858 10.2447 16.9304 12.3962 19.3434 20.7147 18.5583 46.1823 57.1414 10.2926 31.6567 29.1319 110.4595 31.1856 18.5491 34.9180 11.4607 6.6568 59.7224 33.6395 99.0638 49.4649 43.5156 11.2795 14.5489 269.4041 284.5805 22.6126 25.1309 182.6077 21.9746 37.5975 11.2889 28.3655 51.3470 65.2219 8.4196 22.3274 27.1402 20.0142 39.4228 31.3991 24.2234 1.6700 26.0866 59.7673 11.3149 30.4961 7.2901 16.8915 10.3506 11.9364 14.3740 25.2577 57.3357 17.7788 33.6376 22.7399 39.1502 27.9843 27.1093 10.8697 15.4728 115.2377 244.7044 10.5445 43.8752 44.9889 145.4808 119.1275 34.2149 262.6413 13.0448 19.2163 25.0393 0.7590 14.4848 24.3616 18.1007 14.0372 13.2310 21.3507 16.8800 6.3728 2.1291 22.5612 5.4627 13.0084 4.3553 6.0510 3.6838 0.5652 10.0208 44.1052</array>
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                        x3="-3.897238"
                        y3="2.18533"
                        z3="-2.983211"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.121588"
                        y3="4.118091"
                        z3="-0.882062"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.074186"
                        y3="4.905269"
                        z3="0.480326"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.673435"
                        y3="1.718345"
                        z3="-0.437771"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.2957"
                        y3="0.225613"
                        z3="-1.336078"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.836706"
                        y3="1.379638"
                        z3="1.289745"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.147833"
                        y3="-0.872303"
                        z3="-2.35736"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.282956"
                        y3="0.891941"
                        z3="1.133181"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.607064"
                        y3="-1.377397"
                        z3="-2.508468"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.985776"
                        y3="-0.213569"
                        z3="-0.115563"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.2418999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,26,27,28,29,13,24,19,20,15,16,25,14,30,11,17,23,12,9,10,8,18,7,2,4,6,5,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,23.3,26.1,27.1,28.1/rA:52OOOO1O1O1OCCCCC3CC3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s2s9;s10;s11;s10;s12s13;s9;s4s12;s1s5s16;s14s17;s3s14;s15;s16;s3s6;s23;s24;s25;s25;s26;s27;s7s28s29;s8;s9;s10;s11;s13;s13;s19;s20;s20;s21;s21;s21;s2;s22;s22;s24;s24;s26;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
