<?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-KIMIK2154</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005102</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.2055"
                        y3="1.1828"
                        z3="-0.1559"/>
                  <atom elementType="O" id="a2" x3="2.1791" y3="2.4785" z3="0.4328"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.3058"
                        y3="-0.9722"
                        z3="0.3950"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.8973"
                        y3="-2.2826"
                        z3="0.4312"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.4789"
                        y3="-1.7362"
                        z3="-0.9075"/>
                  <atom elementType="O" id="a6" x3="6.5186" y3="0.6489" z3="0.0646"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8933"
                        y3="-0.0086"
                        z3="-0.4502"/>
                  <atom elementType="C" id="a8" x3="0.1623" y3="1.1336" z3="0.2603"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8546"
                        y3="-0.0006"
                        z3="0.0807"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3879"
                        y3="0.1518"
                        z3="-0.3081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2785"
                        y3="-1.2734"
                        z3="0.1215"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.8462"
                        y3="2.4464"
                        z3="-0.0815"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.2364"
                        y3="0.0153"
                        z3="0.1392"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.1990"
                        y3="-1.2308"
                        z3="0.2483"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.1869"
                        y3="1.1325"
                        z3="-0.0685"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.4713"
                        y3="0.4689"
                        z3="0.4534"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.9458"
                        y3="-1.1527"
                        z3="0.3762"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.9335"
                        y3="1.3738"
                        z3="0.1212"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.9253"
                        y3="-2.4101"
                        z3="0.4915"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.2703"
                        y3="-0.8739"
                        z3="-0.6803"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.3198"
                        y3="-2.3727"
                        z3="0.5534"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.6830"
                        y3="0.8529"
                        z3="-0.3280"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.3162"
                        y3="1.5279"
                        z3="0.2639"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.6516"
                        y3="-0.7135"
                        z3="-0.5525"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.1737"
                        y3="0.4828"
                        z3="-0.0696"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.9823"
                        y3="0.0178"
                        z3="-1.5374"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.4603"
                        y3="1.8855"
                        z3="0.0309"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.8184"
                        y3="-2.6774"
                        z3="0.1088"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.9701"
                        y3="1.9054"
                        z3="0.5666"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.6610"
                        y3="-0.0002"
                        z3="-1.5250"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.2001"
                        y3="1.0071"
                        z3="1.3543"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.8590"
                        y3="2.6342"
                        z3="-1.1632"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.2959"
                        y3="3.2822"
                        z3="0.3655"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.9345"
                        y3="2.0245"
                        z3="0.5126"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.2389"
                        y3="1.3893"
                        z3="-1.1321"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.6100"
                        y3="0.7185"
                        z3="1.5156"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.4194"
                        y3="-3.3638"
                        z3="0.6169"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.8855"
                        y3="-1.8091"
                        z3="-1.0802"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.8899"
                        y3="-3.2779"
                        z3="0.7314"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.6600"
                        y3="2.4925"
                        z3="0.6232"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.1140"
                        y3="-0.0277"
                        z3="-2.2028"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.2610"
                        y3="-1.0015"
                        z3="-1.2511"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.8141"
                        y3="0.4306"
                        z3="-2.1191"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.3400"
                        y3="2.1571"
                        z3="-0.5427"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.2319"
                        y3="2.4833"
                        z3="0.9070"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.4861"
                        y3="-3.4259"
                        z3="-0.3265"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.9204"
                        y3="-3.1822"
                        z3="0.4790"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.3387"
                        y3="-2.1823"
                        z3="0.9347"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.6105"
                        y3="2.0865"
                        z3="1.5854"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.7215"
                        y3="2.7252"
                        z3="-0.1159"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.0628"
                        y3="1.8570"
                        z3="0.6197"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <formula concise="C 23 H 22 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2424999999997</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/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,28,29,19,21,20,15,23,12,22,14,10,13,17,16,18,24,25,8,7,11,9,4,5,6,2,3,1/CRV:1.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,23.3,24.1/rA:51OOOO1OOCCC3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s7;s4s7;s2s8;s9;s9s11;s13;s3s15;s3s13;s2s10;s14;s10;s17s19;s16;s18;s5s20;s6s23s24;s22;s22;s5;s6;s7;s8;s12;s12;s15;s15;s16;s19;s20;s21;s23;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24373.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=000005102.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005102</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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="51">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="51">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="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 26 26 26 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">8 9 12 18 16 17 11 24 28 25 29 8 10 11 30 12 31 13 14 18 20 14 32 33 15 17 19 16 34 35 22 36 21 23 21 37 24 38 39 26 27 25 40 25 41 42 43 44 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4306 1.3703 1.429 1.3735 1.4517 1.3721 1.2236 1.3625 1.4262 1.3617 1.4264 1.5309 1.5099 1.5181 1.0996 1.5192 1.1019 1.3831 1.404 1.4054 1.4033 1.4835 1.098 1.096 1.4815 1.387 1.4062 1.537 1.0941 1.0954 1.4921 1.0999 1.3826 1.3986 1.3964 1.0868 1.3964 1.0875 1.0845 1.4999 1.3414 1.3924 1.0852 1.3917 1.0949 1.0948 1.0958 1.0847 1.0849 1.0934 1.0947 1.0945 1.0955 1.0953 1.0951</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="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">8 12 16 24 25 8 8 8 10 10 11 1 1 1 7 7 12 1 1 13 7 7 18 4 4 7 2 2 2 8 8 32 9 9 15 9 9 11 13 13 13 16 16 34 3 3 3 15 15 22 3 3 13 2 2 10 14 14 21 10 10 24 17 17 19 16 16 26 18 18 25 5 5 20 6 6 23 22 22 22 41 41 42 22 22 44 5 5 5 46 46 47 6 6 6 49 49 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">9 18 17 28 29 10 11 30 11 30 30 7 12 31 12 31 31 13 14 14 18 20 20 7 14 14 8 32 33 32 33 33 15 17 17 11 19 19 16 34 35 34 35 35 15 22 36 22 36 36 13 21 21 10 23 23 21 37 37 24 38 38 19 39 39 26 27 27 25 40 40 20 25 25 23 24 24 41 42 43 42 43 43 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">111.899 114.367 104.131 117.0158 117.0483 110.4698 104.6819 110.3063 116.9977 107.4748 106.7919 110.3144 109.5873 109.001 108.9866 111.0218 107.886 118.0738 123.787 118.1328 120.3573 121.321 118.1924 125.2862 120.3773 114.3055 110.9973 109.8676 107.7227 112.0063 109.9497 106.0947 130.0697 120.5663 109.3212 118.6852 120.9495 120.3376 99.3783 113.1007 110.0829 111.3723 113.0319 109.6045 108.6421 109.0859 106.1699 112.9348 109.5915 110.1781 113.487 124.2708 122.2354 123.737 115.5468 120.7154 120.0668 121.0273 118.8975 120.9146 120.2393 118.8453 118.041 121.3009 120.6576 116.1703 121.9104 121.9193 120.1139 116.4183 123.459 119.3769 120.5193 120.1036 119.5426 120.6336 119.8185 110.7887 110.9967 111.7023 108.7911 107.1602 107.2371 121.4136 121.2139 117.3724 108.2665 110.49 110.6315 108.6572 108.6493 110.083 111.6552 111.6033 107.0963 112.412 106.8437 106.8446</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="138">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">9 9 9 8 8 18 18 18 12 12 17 17 17 16 16 28 28 24 24 24 29 29 25 25 25 10 10 10 11 11 11 30 30 30 8 8 11 11 30 30 8 8 10 10 30 30 1 1 1 7 7 7 31 31 31 1 1 14 14 1 1 13 13 7 7 20 20 7 7 18 18 4 4 7 7 9 9 9 17 17 17 9 9 15 15 9 9 11 11 13 13 13 34 34 34 35 35 35 3 3 15 15 36 36 3 3 13 13 2 2 10 10 14 14 37 37 10 10 38 38 16 16 16 27 27 27 16 16 26 26 18 18 40 40 5 5 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">8 8 8 9 9 12 12 12 18 18 16 16 16 17 17 24 24 28 28 28 25 25 29 29 29 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 20 20 20 20 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 26 26 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">7 12 31 13 14 8 32 33 10 23 15 22 36 13 21 20 25 46 47 48 23 24 49 50 51 1 12 31 1 12 31 1 12 31 18 20 18 20 18 20 4 14 4 14 4 14 2 32 33 2 32 33 2 32 33 15 17 15 17 11 19 11 19 2 23 2 23 24 38 24 38 9 19 9 19 16 34 35 16 34 35 3 21 3 21 21 37 21 37 3 22 36 3 22 36 3 22 36 26 27 26 27 26 27 19 39 19 39 25 40 25 40 17 39 17 39 5 25 5 25 41 42 43 41 42 43 44 45 44 45 6 24 6 24 6 23 6 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">57.5027 177.5003 -64.6403 159.6892 -21.2455 50.1842 -74.2495 170.6038 -17.9395 162.4059 21.6235 145.1216 -96.1691 -12.5716 168.3555 -90.1516 90.0029 -179.6897 61.4303 -60.7366 0.837 179.9963 62.6581 -64.0999 179.2927 165.0288 44.6697 -74.0272 -68.1936 171.4473 52.7503 46.3503 -74.0087 167.2943 -14.7297 169.4785 -134.3204 49.8878 105.6592 -70.1326 -138.6673 43.3625 -16.0368 165.993 104.3453 -73.625 174.5577 -62.2299 55.4672 -64.6365 58.5758 176.2729 56.005 179.2173 -63.0855 2.6703 -179.9797 -176.4487 0.9012 -2.0341 179.8718 177.0306 -1.0634 -0.0623 179.5752 175.8591 -4.5034 179.6249 -0.0326 3.7447 -175.9128 170.4086 -11.4853 -11.5118 166.5943 -168.2989 -50.1339 72.8457 14.1189 132.2839 -104.7365 -179.5624 -0.4681 -1.7111 177.3831 0.7815 179.717 -177.2812 1.6543 -21.7722 -142.9341 93.8248 -141.2221 97.6159 -25.6252 94.8684 -26.2935 -149.5346 -33.581 146.3959 87.3288 -92.6942 -149.7558 30.2212 179.1525 -0.5962 0.1578 -179.591 -177.8203 1.1382 2.5137 -178.5277 -0.3119 179.4385 -179.27 0.4804 179.1717 -0.9822 -1.1661 178.68 -54.0164 66.965 -173.4071 126.0067 -113.0119 6.616 -179.9458 0.151 0.0298 -179.8734 179.5201 0.3539 0.6381 -178.5282 -0.428 178.729 179.7277 -1.1153</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">301</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23871 NPrTT= 122940 LenC2= 18274 LenP2D= 56009.</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= 334 RedAO= T EigKep= 2.35D-04 NBF= 334</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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 15 out of a maximum of 301</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="147">0.00062 0.00444 0.00492 0.00805 0.01038 0.01095 0.01179 0.01273 0.01357 0.01475 0.01531 0.01638 0.01711 0.01792 0.01838 0.01905 0.02054 0.02067 0.02093 0.02102 0.02120 0.02143 0.02175 0.02196 0.02203 0.02210 0.02232 0.02251 0.02618 0.02852 0.02979 0.03068 0.03561 0.03979 0.04307 0.04548 0.04890 0.04915 0.05145 0.05903 0.05923 0.06027 0.06483 0.07100 0.07135 0.07350 0.08215 0.08663 0.09265 0.10050 0.10249 0.10712 0.10776 0.11258 0.11462 0.14644 0.15071 0.15555 0.15836 0.15963 0.15994 0.15999 0.16000 0.16000 0.16005 0.16007 0.16019 0.16029 0.16054 0.16079 0.16109 0.16366 0.16842 0.19484 0.20964 0.21298 0.22292 0.22507 0.22916 0.23384 0.24156 0.24199 0.24488 0.24680 0.24832 0.24940 0.24980 0.25016 0.25379 0.25913 0.26240 0.27308 0.28026 0.29318 0.29930 0.31222 0.32380 0.32482 0.32990 0.33374 0.33482 0.33654 0.33706 0.33852 0.34000 0.34100 0.34143 0.34166 0.34201 0.34212 0.34248 0.34259 0.34285 0.34305 0.34350 0.34468 0.34887 0.35024 0.35176 0.35238 0.35421 0.35431 0.35549 0.36437 0.38270 0.39211 0.40016 0.40605 0.41452 0.41571 0.42003 0.42685 0.44569 0.44836 0.45069 0.46373 0.47018 0.47392 0.47778 0.48443 0.49015 0.49248 0.51119 0.53085 0.57324 0.57705 0.92535</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.52565002D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00112470 0.00000093</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000105 0.00000077</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">0.000107 0.000011 0.006873 0.001125</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">-1.681387e-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 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 26 26 26 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">8 9 12 18 16 17 11 24 28 25 29 8 10 11 30 12 31 13 14 18 20 14 32 33 15 17 19 16 34 35 22 36 21 23 21 37 24 38 39 26 27 25 40 25 41 42 43 44 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4825 1.4039 1.4714 1.4218 1.5303 1.3924 1.2647 1.409 1.4778 1.4035 1.4653 1.5419 1.5254 1.5511 1.115 1.5291 1.1102 1.4004 1.4344 1.4193 1.4178 1.4849 1.1084 1.1008 1.5149 1.4117 1.4256 1.5705 1.1038 1.105 1.5173 1.1039 1.4143 1.4111 1.4043 1.095 1.4059 1.0915 1.0923 1.5151 1.3585 1.4101 1.0928 1.4307 1.1073 1.1055 1.1025 1.0955 1.0969 1.1009 1.1075 1.1032 1.1073 1.107 1.0999</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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">8 12 16 24 25 8 8 8 10 10 11 1 1 1 7 7 12 1 1 13 7 7 18 4 4 7 2 2 2 8 8 32 9 9 15 9 9 11 13 13 13 16 16 34 3 3 3 15 15 22 3 3 13 2 2 10 14 14 21 10 10 24 17 17 19 16 16 26 18 18 25 5 5 20 6 6 23 22 22 22 41 41 42 22 22 44 5 5 5 46 46 47 6 6 6 49 49 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">9 18 17 28 29 10 11 30 11 30 30 7 12 31 12 31 31 13 14 14 18 20 20 7 14 14 8 32 33 32 33 33 15 17 17 11 19 19 16 34 35 34 35 35 15 22 36 22 36 36 13 21 21 10 23 23 21 37 37 24 38 38 19 39 39 26 27 27 25 40 40 20 25 25 23 24 24 41 42 43 42 43 43 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">113.4121 114.5136 107.8439 116.4663 117.3268 109.915 107.8391 106.5978 118.1579 109.0423 104.6222 111.1901 107.1868 108.1475 110.8207 109.9728 109.4384 117.5587 122.4215 120.019 120.3886 122.3991 117.1842 123.8798 122.5895 113.4277 109.0381 110.1074 105.7148 110.4503 111.5901 109.8321 131.1233 119.0848 109.7909 121.3379 118.7129 119.8099 103.276 112.3914 111.8014 110.907 111.5983 106.9554 105.805 108.7874 104.8636 115.5034 111.1278 110.0958 113.023 123.9064 123.0664 123.5053 114.7054 121.7862 122.2205 116.9393 120.8324 122.2747 120.0627 117.6423 116.8787 120.9349 122.186 116.8486 119.6958 123.4541 120.0319 117.8009 122.1499 117.512 122.9915 119.3458 123.9737 116.6462 119.365 111.8577 110.0505 111.3539 106.767 108.1214 108.5223 121.6176 121.7449 116.6374 105.0293 110.3578 110.9491 109.7951 110.4167 110.1815 111.3457 111.067 105.1288 109.6357 109.7948 109.7795</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="137">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">9 9 9 8 8 18 18 18 12 12 17 17 17 16 16 28 28 24 24 24 29 29 25 25 25 10 10 10 11 11 11 30 30 30 8 8 11 11 30 30 8 8 10 10 30 30 1 1 1 7 7 7 31 31 31 1 1 14 14 1 1 13 13 7 7 20 20 7 7 18 18 4 4 7 7 9 9 9 17 17 17 9 9 15 15 9 9 11 11 13 13 13 34 34 34 35 35 35 3 3 15 15 36 36 3 3 13 13 2 2 10 10 14 14 37 37 10 10 38 38 16 16 16 27 27 27 16 16 26 26 18 18 40 40 5 5 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">8 8 8 9 9 12 12 12 18 18 16 16 16 17 17 24 24 28 28 28 25 25 29 29 29 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 20 20 20 20 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 26 26 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">7 12 31 13 14 8 32 33 10 23 15 22 36 13 21 20 25 46 47 48 23 24 49 50 51 1 12 31 1 12 31 1 12 31 18 20 18 20 18 20 4 14 4 14 4 14 2 32 33 2 32 33 2 32 33 15 17 15 17 11 19 11 19 2 23 2 23 24 38 24 38 9 19 9 19 16 34 35 16 34 35 3 21 3 21 21 37 21 37 3 22 36 3 22 36 3 22 36 26 27 26 27 26 27 19 39 19 39 25 40 25 40 17 39 17 39 5 25 5 25 41 42 43 41 42 43 44 45 44 45 6 24 6 24 6 23 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">51.6799 172.9415 -69.1564 163.3888 -16.2929 48.9123 -72.4152 169.009 -18.1255 162.5095 4.8942 129.5719 -112.6677 -2.9385 176.3327 -123.2925 61.2036 177.5809 59.31 -63.1074 -2.0365 176.5378 62.4822 -60.0091 -178.6816 166.4958 47.3862 -73.7473 -63.4239 177.4665 56.3331 48.4553 -70.6543 168.2122 -16.3226 165.661 -140.6197 41.3639 100.1939 -77.8224 -143.5179 40.095 -18.1997 165.4132 103.2731 -73.1139 173.2368 -65.6447 56.833 -65.2691 55.8495 178.3272 56.1793 177.2978 -60.2245 1.0054 -178.5842 -179.3049 1.1055 -6.2182 178.0814 174.1077 -1.5927 1.211 -179.4677 179.3282 -1.3505 179.0074 -2.6724 0.931 179.2512 176.0798 -8.2662 -7.4801 168.1738 -176.2445 -56.6566 63.6418 3.3743 122.9623 -116.7394 179.2875 0.0092 -0.3839 -179.6622 1.0008 179.9911 -174.767 4.2233 -4.8817 -125.2716 108.3964 -125.4863 114.1238 -12.2082 115.3709 -5.019 -131.351 -54.6328 125.7915 64.1202 -115.4555 -169.0251 11.3993 -179.7994 0.4197 -0.5997 179.6194 -179.527 -1.0088 1.0959 179.6141 0.0739 179.8519 -178.8778 0.9002 -175.9291 -0.255 5.7121 -178.6138 -56.3184 62.1897 -177.4267 123.2398 -118.2522 2.1315 177.4601 -2.4483 -2.0862 178.0055 178.1726 -0.3653 -0.2793 -178.8171 -3.264 175.3794 -178.6892</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.2055"
                                 y3="1.1828"
                                 z3="-0.1559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.1791" y3="2.4785" z3="0.4328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.3058"
                                 y3="-0.9722"
                                 z3="0.3950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.8973"
                                 y3="-2.2826"
                                 z3="0.4312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.4789"
                                 y3="-1.7362"
                                 z3="-0.9075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="6.5186" y3="0.6489" z3="0.0646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8933"
                                 y3="-0.0086"
                                 z3="-0.4502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.1623" y3="1.1336" z3="0.2603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8546"
                                 y3="-0.0006"
                                 z3="0.0807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.3879"
                                 y3="0.1518"
                                 z3="-0.3081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2785"
                                 y3="-1.2734"
                                 z3="0.1215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.8462"
                                 y3="2.4464"
                                 z3="-0.0815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.2364"
                                 y3="0.0153"
                                 z3="0.1392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.1990"
                                 y3="-1.2308"
                                 z3="0.2483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.1869"
                                 y3="1.1325"
                                 z3="-0.0685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.4713"
                                 y3="0.4689"
                                 z3="0.4534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.9458"
                                 y3="-1.1527"
                                 z3="0.3762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.9335"
                                 y3="1.3738"
                                 z3="0.1212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.9253"
                                 y3="-2.4101"
                                 z3="0.4915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.2703"
                                 y3="-0.8739"
                                 z3="-0.6803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.3198"
                                 y3="-2.3727"
                                 z3="0.5534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.6830"
                                 y3="0.8529"
                                 z3="-0.3280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.3162"
                                 y3="1.5279"
                                 z3="0.2639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.6516"
                                 y3="-0.7135"
                                 z3="-0.5525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.1737"
                                 y3="0.4828"
                                 z3="-0.0696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.9823"
                                 y3="0.0178"
                                 z3="-1.5374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.4603"
                                 y3="1.8855"
                                 z3="0.0309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.8184"
                                 y3="-2.6774"
                                 z3="0.1088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.9701"
                                 y3="1.9054"
                                 z3="0.5666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.6610"
                                 y3="-0.0002"
                                 z3="-1.5250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.2001"
                                 y3="1.0071"
                                 z3="1.3543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.8590"
                                 y3="2.6342"
                                 z3="-1.1632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.2959"
                                 y3="3.2822"
                                 z3="0.3655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.9345"
                                 y3="2.0245"
                                 z3="0.5126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.2389"
                                 y3="1.3893"
                                 z3="-1.1321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.6100"
                                 y3="0.7185"
                                 z3="1.5156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.4194"
                                 y3="-3.3638"
                                 z3="0.6169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.8855"
                                 y3="-1.8091"
                                 z3="-1.0802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.8899"
                                 y3="-3.2779"
                                 z3="0.7314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.6600"
                                 y3="2.4925"
                                 z3="0.6232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.1140"
                                 y3="-0.0277"
                                 z3="-2.2028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.2610"
                                 y3="-1.0015"
                                 z3="-1.2511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.8141"
                                 y3="0.4306"
                                 z3="-2.1191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.3400"
                                 y3="2.1571"
                                 z3="-0.5427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.2319"
                                 y3="2.4833"
                                 z3="0.9070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.4861"
                                 y3="-3.4259"
                                 z3="-0.3265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.9204"
                                 y3="-3.1822"
                                 z3="0.4790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.3387"
                                 y3="-2.1823"
                                 z3="0.9347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.6105"
                                 y3="2.0865"
                                 z3="1.5854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.7215"
                                 y3="2.7252"
                                 z3="-0.1159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.0628"
                                 y3="1.8570"
                                 z3="0.6197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 22 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2424999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,28,29,19,21,20,15,23,12,22,14,10,13,17,16,18,24,25,8,7,11,9,4,5,6,2,3,1/CRV:1.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,23.3,24.1/rA:51OOOO1OOCCC3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s7;s4s7;s2s8;s9;s9s11;s13;s3s15;s3s13;s2s10;s14;s10;s17s19;s16;s18;s5s20;s6s23s24;s22;s22;s5;s6;s7;s8;s12;s12;s15;s15;s16;s19;s20;s21;s23;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4848539 0.0673632 0.0607190</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-18.75335 -9.98815 -9.98061 -9.98009 -9.97156 -9.96867 -9.96274 -9.95907 -9.95761 -9.94611 -9.94213 -9.92613 -9.92469 -9.91958 -9.91917 -9.91895 -9.91829 -9.91667 -9.91009 -9.91000 -9.89580 -9.89393 -9.89135 -9.88985 -1.02404 -1.01712 -1.00078 -0.99330 -0.97361 -0.96077 -0.80792 -0.78748 -0.77001 -0.76269 -0.73321 -0.71828 -0.70172 -0.68484 -0.67251 -0.65697 -0.64355 -0.62938 -0.61462 -0.60796 -0.59060 -0.57019 -0.56002 -0.55054 -0.52543 -0.51753 -0.50098 -0.49626 -0.49048 -0.47928 -0.47524 -0.46342 -0.45254 -0.44040 -0.43828 -0.43662 -0.42783 -0.42537 -0.41139 -0.40303 -0.40181 -0.39659 -0.39486 -0.39182 -0.38782 -0.38412 -0.37855 -0.37593 -0.36941 -0.36586 -0.36252 -0.35892 -0.35505 -0.35201 -0.34478 -0.34047 -0.33066 -0.32689 -0.32344 -0.31983 -0.30721 -0.30486 -0.29650 -0.28714 -0.28252 -0.27512 -0.27302 -0.24874 -0.22850 -0.21770 -0.20698 -0.20573 -0.20464 -0.20296 -0.17682</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.08579 -0.04318 -0.02909 -0.02861 -0.01340 0.00196 0.03128 0.04866 0.06042 0.07517 0.07987 0.08111 0.09352 0.09474 0.09802 0.10253 0.10628 0.11309 0.11687 0.12217 0.12792 0.13229 0.13364 0.13587 0.13880 0.14283 0.14839 0.15359 0.15811 0.16079 0.16386 0.16915 0.17071 0.17118 0.17963 0.18063 0.18414 0.19005 0.19102 0.19148 0.19621 0.20475 0.20925 0.21690 0.21858 0.22100 0.22255 0.22544 0.23197 0.23471 0.23880 0.24395 0.24837 0.25497 0.25896 0.26245 0.26643 0.26765 0.27252 0.28328 0.28589 0.29260 0.29444 0.29827 0.30461 0.30866 0.31226 0.31720 0.31971 0.32548 0.33019 0.33293 0.33527 0.34609 0.34859 0.35092 0.35722 0.36002 0.36865 0.37382 0.37707 0.38017 0.38575 0.38986 0.39358 0.39944 0.40480 0.41023 0.41540 0.42184 0.42573 0.42800 0.43068 0.43360 0.43709 0.44420 0.44623 0.45522 0.45850 0.46545 0.47336 0.47934 0.48781 0.48883 0.50582 0.51463 0.52195 0.52686 0.52951 0.54427 0.55484 0.56674 0.57023 0.57430 0.57800 0.58973 0.60425 0.60957 0.62065 0.62532 0.62908 0.64161 0.64603 0.65928 0.66168 0.66956 0.68270 0.68717 0.70631 0.71416 0.74152 0.76460 0.77927 0.80549 0.80932 0.81836 0.82393 0.83004 0.83566 0.84663 0.85481 0.87367 0.87737 0.89336 0.89529 0.89746 0.90462 0.90633 0.93488 0.94716 0.95091 0.95728 0.96343 0.96447 0.96924 0.98104 1.00191 1.00751 1.01866 1.02779 1.04460 1.05054 1.06022 1.06252 1.07540 1.07845 1.08490 1.09559 1.10330 1.10809 1.11009 1.11447 1.12258 1.12777 1.14649 1.16362 1.16708 1.16862 1.17949 1.19701 1.21158 1.21576 1.21807 1.22851 1.24657 1.26493 1.29193 1.30461 1.33500 1.35340 1.38404 1.42944 1.44449 1.46539 1.52703 1.68219 1.74555 1.79614 1.81271 1.85858 1.87122 22.28443 22.38283 22.41355 22.49756 22.52813 22.53964 22.54872 22.55658 22.56234 22.59221 22.60271 22.61220 22.62925 22.63675 22.66123 22.67879 22.70422 22.72070 22.72893 22.74645 22.75030 22.82622 22.83183 41.54889 41.55573 41.56341 41.57821 41.58396 41.60271</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="334">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3039 3.3173 0.8592</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1293</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-159.1520 -161.6582 -168.4468</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5998 13.9308 0.9255</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9337 1.4275 -5.3611 4.5998 13.9308 0.9255</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.0064 -27.0633 2.5786 31.9138 96.0201 61.9229 -17.5421 6.0882 7.5120 -11.6584</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18444.3655 -2467.2213 -488.3626 280.2270 761.4675 70.1384 -13.0272 -60.0042 -3.7348 -3239.2594 -3309.3779 -522.4786 15.0133 -45.4606 22.0919</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="0.127808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="2.483713"
                                 z3="0.507411">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a3"
                                 x3="-5.492235"
                                 y3="-0.914674"
                                 z3="0.625897">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="0.777946"
                                 y3="-2.431699"
                                 z3="0.353961">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.950703"
                                 z3="-0.935111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="0.461597"
                                 z3="-0.08909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="-0.219961">
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                                 y3="-1.34608"
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                                 y3="2.471925"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="0.363567">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.319106"
                                 y3="-1.236782"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a15"
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                                 y3="1.249837"
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                                 z3="0.531326">
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                           <atom elementType="C"
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                                 x3="-4.116124"
                                 y3="-1.116364"
                                 z3="0.560012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a18"
                                 x3="2.921814"
                                 y3="1.321571"
                                 z3="0.159854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.095645"
                                 y3="-2.413994"
                                 z3="0.605019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.189273"
                                 y3="-0.976857"
                                 z3="-0.553745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.496945"
                                 y3="-2.381094"
                                 z3="0.691321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.798028"
                                 y3="0.840572"
                                 z3="-0.537629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.322879"
                                 y3="1.472306"
                                 z3="0.233212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.588601"
                                 y3="-0.85329"
                                 z3="-0.498187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.167139"
                                 y3="0.392354"
                                 z3="-0.097394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.519525"
                                 y3="0.272897"
                                 z3="-1.914461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.914062"
                                 y3="1.55273"
                                 z3="-0.232897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="6.320167"
                                 y3="-2.508803"
                                 z3="0.036569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.176626"
                                 y3="1.752769"
                                 z3="0.243567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.486709"
                                 y3="0.054687"
                                 z3="-1.366335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.239498"
                                 y3="0.99363"
                                 z3="1.546891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="0.732396"
                                 y3="2.613519"
                                 z3="-1.042433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="0.295832"
                                 y3="3.320585"
                                 z3="0.56304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.134348"
                                 y3="2.028445"
                                 z3="1.024077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.306189"
                                 y3="1.738154"
                                 z3="-0.718564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.145583"
                                 y3="0.873092"
                                 z3="1.522719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.550836"
                                 y3="-3.360966"
                                 z3="0.679456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.777483"
                                 y3="-1.946143"
                                 z3="-0.840631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.091547"
                                 y3="-3.283773"
                                 z3="0.848553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.715758"
                                 y3="2.448895"
                                 z3="0.526642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.553282"
                                 y3="0.630589"
                                 z3="-2.320142">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.455706"
                                 y3="-0.829583"
                                 z3="-1.864061">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.313463"
                                 y3="0.545444"
                                 z3="-2.629181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.670558"
                                 y3="1.786753"
                                 z3="-0.989955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.102816"
                                 y3="1.923583"
                                 z3="0.782029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.776883"
                                 y3="-3.369195"
                                 z3="-0.476288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.792958"
                                 y3="-2.852082"
                                 z3="0.948083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.090638"
                                 y3="-1.76447"
                                 z3="0.300064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.916392"
                                 y3="2.067496"
                                 z3="1.272778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.865807"
                                 y3="2.535685"
                                 z3="-0.474632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.261362"
                                 y3="1.587516"
                                 z3="0.167648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 22 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2424999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,28,29,19,21,20,15,23,12,22,14,10,13,17,16,18,24,25,8,7,11,9,4,5,6,2,3,1/CRV:1.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,23.3,24.1/rA:51OOOO1OOCCC3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s7;s4s7;s2s8;s9;s9s11;s13;s3s15;s3s13;s2s10;s14;s10;s17s19;s16;s18;s5s20;s6s23s24;s22;s22;s5;s6;s7;s8;s12;s12;s15;s15;s16;s19;s20;s21;s23;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4749145 0.0645788 0.0587268</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= 304 306 306 306 308 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23871 NPrTT= 122940 LenC2= 18081 LenP2D= 55234.</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= 334 RedAO= T EigKep= 2.79D-04 NBF= 334</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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= 304 304 305 305 306 MxSgAt= 51 MxSgA2= 51.</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">-1338.78216057835</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.92413999686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141979418503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.04990649500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125766498138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.26939724208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.780509252920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.84239033131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.572993089230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.17534970330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.332959371997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.19432551970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018975816400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.19643233585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002106816146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.19719862256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000766286714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.19722431310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025690540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.19710490867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000119404432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.19710210037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002808299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.19710609272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003992345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.19710608919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.19710616075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.19710617407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.19710617431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.19710617428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.19710617437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</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">-1339.19710617</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">1.335079881481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.510109004635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.144444956281e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1584106337.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      359332 IEndB=      359332 NGot=  2818572288 MDV=  1253263472</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1253263472 LenY=  1253151475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  55945 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.06441449e-01 1.30514410e+00 3.38049758e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">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">-0.010091653 0.020659553 -0.005623990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002051259 0.020687063 0.015282585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003817496 -0.017167811 0.001251173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036420506 -0.046789249 0.012833810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019385078 -0.012332855 -0.033263469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026076884 -0.022930730 -0.005540290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007667375 0.001048001 0.006897021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024139361 0.006380105 -0.006583926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021448274 -0.010682055 -0.001568392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008594881 -0.002198607 -0.004453308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029223620 0.017843543 -0.008916995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022397595 0.014319690 -0.005031550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009811930 0.010115265 -0.002059301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024203166 -0.000306788 0.000587949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001996712 0.003035269 0.001670605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023833571 0.030934557 0.005276962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007178393 -0.013129679 -0.000836395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016345922 -0.016339977 -0.001950905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007836754 -0.002487438 0.000451842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001644118 0.001589512 0.000172505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002747768 -0.022934942 0.003483260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011261479 -0.006381985 -0.006398721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014509402 0.009782829 0.001822824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016534454 -0.007528943 0.000807345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006171705 0.025410112 0.009548104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004437973 0.001339034 -0.005321569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003767729 0.007923507 0.004832650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004918550 -0.009655022 0.010716558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018573110 0.007789884 0.004101976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007823955 0.003185185 -0.006106292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001627936 -0.003488971 0.005718789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000225901 -0.003893757 -0.008717487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000265778 0.003966106 0.005018848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000424679 0.005703204 -0.000334390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002749668 0.005343812 -0.005593187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000060532 0.002787386 0.004830068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007146786 -0.001111908 0.000266071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000098252 -0.004047784 0.000750898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004240114 -0.004273025 0.001089046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002150827 0.002992294 0.000514838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006306325 -0.004387414 -0.004636955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002304940 -0.006728032 0.000835772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003986085 0.003762730 -0.001556094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004411134 0.003709168 -0.003932739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000857062 0.004740003 0.007724166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003159391 -0.002214370 -0.004525955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007145996 -0.004420649 0.005672199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003752890 0.002560518 0.008492917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006072205 0.004788078 0.005422344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005469496 0.007319093 -0.001683868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004886350 -0.004283508 -0.001437347</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046789249</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011136731</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23407108456</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23410060240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029517832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23409929105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001311347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23410090341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001612361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23410090740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23410092937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23410093035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23410093035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23410093038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1339.23410093</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.332912814162e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.413013672771e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.097512138433e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1584106337.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      359332 IEndB=      359332 NGot=  2818572288 MDV=  1253263472</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1253263472 LenY=  1253151475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  55945 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="334">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="334">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="334">-18.814577 -18.805805 -18.795603 -18.794646 -18.764037 -18.752823 -9.992157 -9.986856 -9.981074 -9.978910 -9.977740 -9.965175 -9.964856 -9.962111 -9.952883 -9.947459 -9.932630 -9.930326 -9.928009 -9.927145 -9.924103 -9.922726 -9.922413 -9.916394 -9.916159 -9.904839 -9.903421 -9.899468 -9.895491 -0.995271 -0.986151 -0.973000 -0.970728 -0.948283 -0.935497 -0.795463 -0.778603 -0.761469 -0.755234 -0.724221 -0.708429 -0.692722 -0.678286 -0.668591 -0.650268 -0.634637 -0.632881 -0.605975 -0.600087 -0.582659 -0.566671 -0.551739 -0.544261 -0.520805 -0.507654 -0.500394 -0.487039 -0.479856 -0.469320 -0.465336 -0.452223 -0.443617 -0.435428 -0.432050 -0.428999 -0.417926 -0.415876 -0.402973 -0.402678 -0.394411 -0.389737 -0.388941 -0.386096 -0.383054 -0.381087 -0.375148 -0.369568 -0.365997 -0.361409 -0.357283 -0.354718 -0.350531 -0.344998 -0.338731 -0.337298 -0.334249 -0.327709 -0.318498 -0.311617 -0.308632 -0.300517 -0.296015 -0.289746 -0.282513 -0.275879 -0.271686 -0.247204 -0.237066 -0.218415 -0.214493 -0.205756 -0.204217 -0.201321 -0.172426 -0.091333 -0.046097 -0.043742 -0.029133 -0.020563 -0.002989 0.013181 0.032889 0.042628 0.066728 0.067490 0.076244 0.081513 0.088581 0.090154 0.093631 0.096865 0.106233 0.110060 0.113822 0.120598 0.121329 0.124785 0.130847 0.133705 0.136460 0.141340 0.142299 0.147609 0.155884 0.157811 0.161039 0.163814 0.165273 0.166633 0.170543 0.181477 0.182454 0.184094 0.186572 0.192434 0.195878 0.202691 0.206208 0.207511 0.211021 0.218172 0.222056 0.222502 0.229569 0.232686 0.236029 0.246714 0.248523 0.254802 0.257267 0.259058 0.261421 0.265261 0.274537 0.281147 0.282971 0.288173 0.292959 0.294409 0.300865 0.306666 0.312875 0.317130 0.320573 0.321881 0.325502 0.328005 0.332501 0.336076 0.345265 0.348167 0.349303 0.353039 0.362190 0.367194 0.373182 0.377009 0.382541 0.387254 0.390173 0.394847 0.402035 0.406233 0.408114 0.414719 0.417033 0.421755 0.427001 0.429908 0.433952 0.435825 0.440530 0.447869 0.451650 0.456981 0.461162 0.465032 0.472635 0.491398 0.499837 0.506769 0.514081 0.529268 0.530927 0.538461 0.548637 0.556999 0.560480 0.572174 0.580038 0.584271 0.596356 0.599034 0.612983 0.621526 0.623261 0.640509 0.644305 0.653031 0.664553 0.683031 0.693554 0.696095 0.714943 0.740748 0.751217 0.776167 0.785141 0.794403 0.809377 0.819761 0.822204 0.831215 0.847561 0.848554 0.862896 0.869268 0.873948 0.880129 0.882299 0.896019 0.917076 0.920771 0.927607 0.935883 0.937873 0.958311 0.965079 0.978601 0.987418 0.997653 1.001645 1.006441 1.015682 1.035492 1.041485 1.043998 1.054833 1.064176 1.070729 1.079381 1.091666 1.097413 1.103389 1.116000 1.117965 1.126394 1.130100 1.146666 1.151019 1.161970 1.165000 1.169147 1.184943 1.188569 1.205853 1.218393 1.234324 1.234921 1.265377 1.271273 1.296346 1.315266 1.353123 1.375986 1.409190 1.434103 1.467944 1.514511 1.681035 1.736405 1.771624 1.793194 1.831902 1.842545 22.272022 22.372989 22.390013 22.491949 22.513014 22.536430 22.540111 22.552096 22.558771 22.577727 22.596785 22.598931 22.621245 22.626467 22.648202 22.662589 22.684683 22.696804 22.714097 22.735290 22.739885 22.796324 22.807496 41.539097 41.547123 41.555048 41.568378 41.571757 41.587963</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="334">29.115792 29.116086 29.116410 29.116303 29.117446 29.116918 15.955014 15.953860 15.957802 15.953712 15.958694 15.957200 15.955792 15.954739 15.958256 15.955536 15.954651 15.956761 15.956090 15.951284 15.958576 15.952366 15.954399 15.954341 15.954009 15.955628 15.952641 15.955852 15.953027 2.460231 2.449661 2.501018 2.515039 2.628872 2.562634 1.628797 1.630909 1.567341 1.628026 1.593380 1.725970 1.744696 1.712408 1.657121 1.657160 1.568576 1.510181 1.707076 1.682828 1.640761 1.679095 1.510761 1.655414 1.641028 1.371666 1.430018 1.712185 1.527660 1.395787 1.442899 1.575387 1.320664 1.480867 1.521141 1.635188 1.255216 1.167118 1.469405 1.307898 1.292716 1.311145 1.547261 1.168716 1.271573 1.332582 1.247610 1.500444 1.523262 1.626180 1.739902 1.356789 1.446552 1.581381 1.429946 1.272665 1.346082 1.538722 1.534797 1.933943 1.797579 1.742100 2.053225 1.900347 2.154925 1.960190 1.657082 1.855846 1.192328 2.032556 1.796001 1.931444 2.078159 1.818126 1.942963 1.934731 1.554764 1.540742 1.547957 1.780848 1.869836 2.339765 1.979435 1.908825 1.939422 1.637318 1.570062 1.612599 1.541316 1.325888 1.461071 1.531579 1.340218 1.393502 1.416429 1.502963 1.289847 1.559267 1.414134 1.311751 1.746484 1.609536 1.573264 1.583393 1.482101 1.588324 1.337351 1.752143 1.521549 1.544165 1.622142 1.532209 1.824069 1.326575 1.466568 1.437501 1.162944 1.511618 1.296058 1.918377 1.965548 1.675109 1.322906 1.299811 1.635170 1.765439 1.286428 1.682150 1.558914 1.461077 1.392643 1.414471 1.607602 1.682955 1.457426 1.507543 1.705264 1.738481 1.518216 1.976533 1.620040 1.573276 1.623724 1.815253 1.959321 1.516532 1.828093 1.898369 1.808740 1.966088 1.986730 1.686823 1.771575 2.036433 1.905455 1.773800 2.104998 1.965230 2.053748 1.749078 2.096958 2.146196 2.108757 2.000173 1.827554 2.029174 1.935971 1.813582 2.114798 1.930485 2.030115 1.898820 2.115456 2.222353 1.793399 2.066010 1.913017 2.061171 2.025536 2.232265 2.135367 2.012540 2.007115 1.973598 2.062476 2.155834 2.176826 1.957270 2.346455 1.916148 2.238562 1.979137 2.434036 2.671768 2.901523 2.518533 2.225172 2.376042 1.898176 2.181122 2.703669 2.489175 2.312489 2.314757 2.544487 2.169756 2.304396 2.659690 2.545601 2.642957 2.524002 2.571249 2.622409 2.684214 2.731471 2.542093 2.793035 2.721239 2.617204 2.831755 2.822732 2.660233 2.940741 2.855197 2.844019 2.770013 2.865531 2.895697 3.016054 2.836967 2.717787 2.808531 2.792423 2.901758 2.949956 2.804019 2.766239 2.722492 2.815668 2.726746 2.707244 2.842084 2.729491 2.771044 2.845933 2.810411 2.698774 2.730761 2.797769 2.733705 2.896031 2.958564 2.874764 2.970252 2.752128 2.809864 2.929277 2.727789 2.969429 2.949777 2.725758 3.147639 3.013832 2.910871 3.007109 2.889389 2.926277 2.964554 3.062343 3.168129 5.148040 5.352296 5.418282 5.371431 5.419554 5.460477 57.410122 57.406961 57.405190 57.414034 57.390316 57.395221 57.412671 57.405784 57.409872 57.398590 57.395727 57.403708 57.407090 57.396656 57.388137 57.403757 57.395147 57.389627 57.393172 57.400032 57.401658 57.387568 57.385334 105.843245 105.842659 105.841939 105.842011 105.840143 105.839262</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.332912814162D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17459.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T07:20:42.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="334">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="334">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  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  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     </list>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.81447537e-01 1.72527892e+00 2.57783632e-01</array>
                  </module>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9862 4.3852 0.6552</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8585</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.7370 -8.1596 -10.5774 2.4867 12.3434 -0.7081</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">160.2444 -8.4896 -17.1854 27.4918 127.3887 38.6649 -23.1881 11.2497 1.3432 -19.9667</array>
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                  </list>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1339.2341009</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.836E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.657E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.9305092,-6.0664948,-7.8640144,1.8487835,9.1770154,-0.5264881</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H22O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7814475 1.7252789 0.2577836</array>
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               </module>
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                        id="a7"
                        x3="0.80271877"
                        y3="-0.03090105"
                        z3="-0.30043861"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.13948391"
                        y3="1.14081183"
                        z3="0.4510388"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.99405641"
                        y3="0.02462333"
                        z3="0.29335409"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.32089917"
                        y3="0.09309411"
                        z3="-0.21996081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.14828256"
                        y3="-1.3460796"
                        z3="0.19761239"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.77979927"
                        y3="2.4719251"
                        z3="0.05585203"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3916555"
                        y3="0.07923277"
                        z3="0.3635674"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.31910564"
                        y3="-1.2367825"
                        z3="0.39674606"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.34889605"
                        y3="1.24983677"
                        z3="0.27172707"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.75059913"
                        y3="0.59073807"
                        z3="0.53132566"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.11612403"
                        y3="-1.11636366"
                        z3="0.56001165"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.92181385"
                        y3="1.32157072"
                        z3="0.15985387"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.09564455"
                        y3="-2.41399378"
                        z3="0.60501899"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.1892728"
                        y3="-0.97685733"
                        z3="-0.55374476"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.4969446"
                        y3="-2.38109416"
                        z3="0.69132079"/>
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                        id="a22"
                        x3="-6.79802767"
                        y3="0.84057227"
                        z3="-0.53762908"/>
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                        id="a23"
                        x3="4.32287875"
                        y3="1.47230612"
                        z3="0.23321176"/>
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                        id="a24"
                        x3="4.58860057"
                        y3="-0.85328957"
                        z3="-0.49818685"/>
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                        id="a25"
                        x3="5.16713878"
                        y3="0.3923543"
                        z3="-0.09739391"/>
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                        id="a26"
                        x3="-6.5195248"
                        y3="0.27289721"
                        z3="-1.91446088"/>
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                        id="a27"
                        x3="-7.91406207"
                        y3="1.55273007"
                        z3="-0.2328965"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.32016692"
                        y3="-2.50880251"
                        z3="0.03656947"/>
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                        id="a29"
                        x3="7.17662634"
                        y3="1.75276888"
                        z3="0.24356666"/>
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                        x3="0.48670862"
                        y3="0.05468696"
                        z3="-1.36633541"/>
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                        x3="0.23949755"
                        y3="0.99363013"
                        z3="1.54689058"/>
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                        id="a32"
                        x3="0.73239614"
                        y3="2.61351934"
                        z3="-1.04243253"/>
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                        id="a33"
                        x3="0.29583186"
                        y3="3.32058512"
                        z3="0.56303995"/>
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                        id="a34"
                        x3="-4.13434832"
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                        z3="1.02407748"/>
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                        id="a35"
                        x3="-4.30618894"
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                        z3="-0.71856393"/>
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                        id="a36"
                        x3="-6.1455829"
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                        z3="1.52271942"/>
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                        id="a37"
                        x3="-1.5508357"
                        y3="-3.36096634"
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                        id="a38"
                        x3="2.77748307"
                        y3="-1.94614344"
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                        id="a39"
                        x3="-4.09154716"
                        y3="-3.28377318"
                        z3="0.84855262"/>
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                        id="a40"
                        x3="4.71575828"
                        y3="2.44889493"
                        z3="0.52664162"/>
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                        id="a41"
                        x3="-5.5532816"
                        y3="0.63058933"
                        z3="-2.32014187"/>
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                        id="a42"
                        x3="-6.45570629"
                        y3="-0.82958331"
                        z3="-1.86406105"/>
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                        id="a43"
                        x3="-7.31346319"
                        y3="0.54544381"
                        z3="-2.62918108"/>
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                        id="a44"
                        x3="-8.6705576"
                        y3="1.78675292"
                        z3="-0.98995545"/>
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                        id="a45"
                        x3="-8.10281634"
                        y3="1.92358265"
                        z3="0.78202887"/>
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                        id="a46"
                        x3="6.77688315"
                        y3="-3.3691953"
                        z3="-0.47628782"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.79295761"
                        y3="-2.85208243"
                        z3="0.94808294"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.09063778"
                        y3="-1.76447034"
                        z3="0.30006449"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.91639213"
                        y3="2.06749612"
                        z3="1.27277836"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.86580698"
                        y3="2.53568476"
                        z3="-0.474632"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.26136184"
                        y3="1.58751628"
                        z3="0.16764784"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2424999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,28,29,19,21,20,15,23,12,22,14,10,13,17,16,18,24,25,8,7,11,9,4,5,6,2,3,1/CRV:1.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,23.3,24.1/rA:51OOOO1OOCCC3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s7;s4s7;s2s8;s9;s9s11;s13;s3s15;s3s13;s2s10;s14;s10;s17s19;s16;s18;s5s20;s6s23s24;s22;s22;s5;s6;s7;s8;s12;s12;s15;s15;s16;s19;s20;s21;s23;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2154</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005102</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H22O6)]</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="-1.30418"
                        y3="1.23611"
                        z3="0.12781"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.1801"
                        y3="2.48371"
                        z3="0.50741"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.49223"
                        y3="-0.91467"
                        z3="0.6259"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.77795"
                        y3="-2.4317"
                        z3="0.35396"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.35677"
                        y3="-1.9507"
                        z3="-0.93511"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.56887"
                        y3="0.4616"
                        z3="-0.08909"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80272"
                        y3="-0.0309"
                        z3="-0.30044"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.13948"
                        y3="1.14081"
                        z3="0.45104"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.99406"
                        y3="0.02462"
                        z3="0.29335"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3209"
                        y3="0.09309"
                        z3="-0.21996"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.14828"
                        y3="-1.34608"
                        z3="0.19761"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7798"
                        y3="2.47193"
                        z3="0.05585"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.39166"
                        y3="0.07923"
                        z3="0.36357"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.31911"
                        y3="-1.23678"
                        z3="0.39675"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.3489"
                        y3="1.24984"
                        z3="0.27173"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.7506"
                        y3="0.59074"
                        z3="0.53133"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.11612"
                        y3="-1.11636"
                        z3="0.56001"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.92181"
                        y3="1.32157"
                        z3="0.15985"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.09565"
                        y3="-2.41399"
                        z3="0.60502"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.18927"
                        y3="-0.97686"
                        z3="-0.55375"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.49695"
                        y3="-2.38109"
                        z3="0.69132"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.79803"
                        y3="0.84057"
                        z3="-0.53763"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.32288"
                        y3="1.47231"
                        z3="0.23321"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.5886"
                        y3="-0.85329"
                        z3="-0.49819"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.16714"
                        y3="0.39235"
                        z3="-0.09739"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.51952"
                        y3="0.2729"
                        z3="-1.91446"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.91406"
                        y3="1.55273"
                        z3="-0.2329"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.32017"
                        y3="-2.5088"
                        z3="0.03657"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.17663"
                        y3="1.75277"
                        z3="0.24357"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.48671"
                        y3="0.05469"
                        z3="-1.36634"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.2395"
                        y3="0.99363"
                        z3="1.54689"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.7324"
                        y3="2.61352"
                        z3="-1.04243"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.29583"
                        y3="3.32059"
                        z3="0.56304"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.13435"
                        y3="2.02845"
                        z3="1.02408"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.30619"
                        y3="1.73815"
                        z3="-0.71856"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.14558"
                        y3="0.87309"
                        z3="1.52272"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.55084"
                        y3="-3.36097"
                        z3="0.67946"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.77748"
                        y3="-1.94614"
                        z3="-0.84063"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.09155"
                        y3="-3.28377"
                        z3="0.84855"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.71576"
                        y3="2.4489"
                        z3="0.52664"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.55328"
                        y3="0.63059"
                        z3="-2.32014"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.45571"
                        y3="-0.82958"
                        z3="-1.86406"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.31346"
                        y3="0.54544"
                        z3="-2.62918"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.67056"
                        y3="1.78675"
                        z3="-0.98996"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.10282"
                        y3="1.92358"
                        z3="0.78203"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.77688"
                        y3="-3.3692"
                        z3="-0.47629"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.79296"
                        y3="-2.85208"
                        z3="0.94808"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.09064"
                        y3="-1.76447"
                        z3="0.30006"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.91639"
                        y3="2.0675"
                        z3="1.27278"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.86581"
                        y3="2.53568"
                        z3="-0.47463"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.26136"
                        y3="1.58752"
                        z3="0.16765"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <formula concise="C 23 H 22 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2424999999997</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/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,28,29,19,21,20,15,23,12,22,14,10,13,17,16,18,24,25,8,7,11,9,4,5,6,2,3,1/CRV:1.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,23.3,24.1/rA:51OOOO1OOCCC3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s7;s4s7;s2s8;s9;s9s11;s13;s3s15;s3s13;s2s10;s14;s10;s17s19;s16;s18;s5s20;s6s23s24;s22;s22;s5;s6;s7;s8;s12;s12;s15;s15;s16;s19;s20;s21;s23;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26708.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=000005102-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005102</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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="51">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="51">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="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000167 0.000027 0.030020 0.008055</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">-9.847634e-07</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">2643.3545883310</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">334</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">784</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">334</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">C23H22O6</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="-1.327707"
                                 y3="-1.205017"
                                 z3="-0.104677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.132585"
                                 y3="-2.515525"
                                 z3="-0.491712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.474267"
                                 y3="1.027652"
                                 z3="-0.589438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.823294"
                                 y3="2.424313"
                                 z3="-0.305627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.391722"
                                 y3="1.848421"
                                 z3="0.98142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.558462"
                                 y3="-0.580575"
                                 z3="0.119542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.802538"
                                 y3="0.019137"
                                 z3="0.332639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.117626"
                                 y3="-1.134792"
                                 z3="-0.426871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.994552"
                                 y3="0.020347"
                                 z3="-0.262268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.318142"
                                 y3="-0.132921"
                                 z3="0.25174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.173212"
                                 y3="1.349735"
                                 z3="-0.156743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.732573"
                                 y3="-2.480364"
                                 z3="-0.040462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.392905"
                                 y3="-0.007427"
                                 z3="-0.333223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.295897"
                                 y3="1.269466"
                                 z3="-0.357003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.372082"
                                 y3="-1.160362"
                                 z3="-0.249507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.761006"
                                 y3="-0.473221"
                                 z3="-0.505051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.094624"
                                 y3="1.20291"
                                 z3="-0.521829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.895938"
                                 y3="-1.369934"
                                 z3="-0.136156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.05002"
                                 y3="2.462483"
                                 z3="-0.557573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.206402"
                                 y3="0.918201"
                                 z3="0.592937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.451657"
                                 y3="2.456592"
                                 z3="-0.644472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.813383"
                                 y3="-0.710428"
                                 z3="0.561919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.293941"
                                 y3="-1.546566"
                                 z3="-0.210147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.603174"
                                 y3="0.768645"
                                 z3="0.536928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.158282"
                                 y3="-0.484969"
                                 z3="0.127933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.524772"
                                 y3="-0.157357"
                                 z3="1.942608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.942525"
                                 y3="-1.399353"
                                 z3="0.25211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.365858"
                                 y3="2.394763"
                                 z3="0.013771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.141896"
                                 y3="-1.880716"
                                 z3="-0.221616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.484548"
                                 y3="-0.067628"
                                 z3="1.397851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.220832"
                                 y3="-0.982171"
                                 z3="-1.521683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.682074"
                                 y3="-2.628406"
                                 z3="1.056835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.232892"
                                 y3="-3.316325"
                                 z3="-0.553469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.171954"
                                 y3="-1.937811"
                                 z3="-1.007012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.338982"
                                 y3="-1.656032"
                                 z3="0.737494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.16085"
                                 y3="-0.741418"
                                 z3="-1.498424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.487424"
                                 y3="3.399491"
                                 z3="-0.625501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.812847"
                                 y3="1.893133"
                                 z3="0.886216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.029071"
                                 y3="3.371358"
                                 z3="-0.795798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.668453"
                                 y3="-2.528399"
                                 z3="-0.510024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.565606"
                                 y3="-0.53592"
                                 z3="2.346138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.440158"
                                 y3="0.944037"
                                 z3="1.899632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.323991"
                                 y3="-0.419675"
                                 z3="2.655267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.703599"
                                 y3="-1.624145"
                                 z3="1.007375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.137835"
                                 y3="-1.759762"
                                 z3="-0.765335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.838511"
                                 y3="3.242929"
                                 z3="0.532519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.845576"
                                 y3="2.754032"
                                 z3="-0.895559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.122262"
                                 y3="1.637819"
                                 z3="-0.25451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.876183"
                                 y3="-2.183566"
                                 z3="-1.252988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.816087"
                                 y3="-2.662434"
                                 z3="0.491224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.229525"
                                 y3="-1.73646"
                                 z3="-0.144296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 22 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2424999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,28,29,19,21,20,15,23,12,22,14,10,13,17,16,18,24,25,8,7,11,9,4,5,6,2,3,1/CRV:1.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,23.3,24.1/rA:51OOOO1OOCCC3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s7;s4s7;s2s8;s9;s9s11;s13;s3s15;s3s13;s2s10;s14;s10;s17s19;s16;s18;s5s20;s6s23s24;s22;s22;s5;s6;s7;s8;s12;s12;s15;s15;s16;s19;s20;s21;s23;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4749144 0.0645788 0.0587268</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23871 NPrTT= 122940 LenC2= 18081 LenP2D= 55234.</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= 334 RedAO= T EigKep= 2.79D-04 NBF= 334</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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= 304 304 305 305 306 MxSgAt= 51 MxSgA2= 51.</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">-1338.84525704754</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.97191986526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126662817720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.05310147487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081181609609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.87966404779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.173437427079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.95376405700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.074100009215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.20790588621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254141829202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.22946575029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021559864082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23300488387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003539133582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23413031081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001125426942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23419652511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066214302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23419938175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002856641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23408375023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000115631527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23408391231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23408422151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000309200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23408450177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000280251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23408454912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23408455127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23408455148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23408455156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.23408455157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1339.23408455</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.332912866546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.413013637780e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.097512098352e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1584106889.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      359884 IEndB=      359884 NGot=  2818572288 MDV=  1253262920</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1253262920 LenY=  1253150923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  55945 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=1</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= 2818571440 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1583762292.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 9.49D+02 1.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 4.06D+02 3.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 1.06D+00 7.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 5.23D-04 1.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 1.03D-07 2.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 1.45D-11 2.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 3.70D-15 3.05D-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 746 with 156 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 289.99 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">457.547 24.605 260.457 3.730 6.281 151.976</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">740.643 67.846 537.678 20.125 24.316 259.733</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">PT6679S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T07:30:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-18.81458 -18.80580 -18.79560 -18.79464 -18.76404 -18.75283 -9.99216 -9.98685 -9.98108 -9.97891 -9.97774 -9.96518 -9.96486 -9.96211 -9.95288 -9.94746 -9.93263 -9.93033 -9.92801 -9.92714 -9.92410 -9.92272 -9.92241 -9.91640 -9.91616 -9.90484 -9.90342 -9.89947 -9.89549 -0.99527 -0.98615 -0.97300 -0.97073 -0.94829 -0.93550 -0.79546 -0.77860 -0.76147 -0.75523 -0.72422 -0.70843 -0.69272 -0.67829 -0.66859 -0.65027 -0.63464 -0.63288 -0.60598 -0.60009 -0.58266 -0.56667 -0.55174 -0.54426 -0.52081 -0.50765 -0.50039 -0.48704 -0.47986 -0.46932 -0.46534 -0.45222 -0.44362 -0.43543 -0.43205 -0.42900 -0.41793 -0.41588 -0.40297 -0.40268 -0.39441 -0.38974 -0.38894 -0.38610 -0.38305 -0.38109 -0.37515 -0.36957 -0.36600 -0.36141 -0.35728 -0.35472 -0.35053 -0.34500 -0.33873 -0.33730 -0.33425 -0.32771 -0.31850 -0.31162 -0.30863 -0.30052 -0.29601 -0.28975 -0.28251 -0.27588 -0.27169 -0.24720 -0.23707 -0.21842 -0.21449 -0.20576 -0.20422 -0.20132 -0.17243</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.09133 -0.04610 -0.04374 -0.02913 -0.02056 -0.00299 0.01318 0.03289 0.04263 0.06673 0.06749 0.07625 0.08151 0.08858 0.09015 0.09363 0.09686 0.10623 0.11006 0.11382 0.12060 0.12133 0.12478 0.13085 0.13370 0.13646 0.14134 0.14230 0.14761 0.15588 0.15781 0.16103 0.16381 0.16527 0.16663 0.17054 0.18148 0.18245 0.18409 0.18657 0.19244 0.19587 0.20269 0.20621 0.20751 0.21102 0.21817 0.22205 0.22250 0.22957 0.23268 0.23603 0.24671 0.24852 0.25480 0.25726 0.25906 0.26142 0.26526 0.27454 0.28114 0.28297 0.28817 0.29295 0.29441 0.30086 0.30667 0.31287 0.31713 0.32057 0.32188 0.32550 0.32801 0.33250 0.33608 0.34526 0.34817 0.34930 0.35304 0.36219 0.36719 0.37318 0.37701 0.38254 0.38725 0.39017 0.39485 0.40203 0.40623 0.40811 0.41472 0.41703 0.42175 0.42700 0.42991 0.43395 0.43582 0.44053 0.44787 0.45165 0.45698 0.46116 0.46503 0.47263 0.49140 0.49984 0.50677 0.51408 0.52927 0.53092 0.53846 0.54864 0.55700 0.56048 0.57218 0.58004 0.58428 0.59636 0.59903 0.61298 0.62153 0.62325 0.64051 0.64430 0.65303 0.66455 0.68303 0.69355 0.69610 0.71494 0.74074 0.75122 0.77616 0.78514 0.79440 0.80938 0.81976 0.82220 0.83122 0.84756 0.84855 0.86289 0.86926 0.87394 0.88013 0.88230 0.89602 0.91708 0.92077 0.92761 0.93588 0.93787 0.95831 0.96508 0.97860 0.98742 0.99765 1.00165 1.00644 1.01568 1.03549 1.04148 1.04400 1.05483 1.06418 1.07073 1.07938 1.09167 1.09741 1.10339 1.11600 1.11796 1.12639 1.13010 1.14667 1.15102 1.16197 1.16500 1.16915 1.18494 1.18857 1.20585 1.21839 1.23432 1.23492 1.26538 1.27127 1.29635 1.31527 1.35313 1.37599 1.40919 1.43410 1.46794 1.51451 1.68104 1.73641 1.77162 1.79320 1.83190 1.84254 22.27202 22.37299 22.39001 22.49195 22.51301 22.53643 22.54011 22.55210 22.55877 22.57773 22.59678 22.59893 22.62124 22.62647 22.64820 22.66259 22.68468 22.69680 22.71410 22.73529 22.73989 22.79633 22.80750 41.53910 41.54712 41.55505 41.56838 41.57176 41.58796</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">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="51">-0.263950 -0.245970 -0.266133 -0.211013 -0.285851 -0.268869 -0.312593 -0.072845 0.104017 0.358221 0.045737 -0.381048 0.064251 0.206404 -0.562669 -0.230487 0.237367 0.107776 -0.378652 -0.488082 -0.390941 0.575880 -0.526917 0.171929 0.241818 -0.809078 -0.742285 -0.522930 -0.535436 0.266077 0.260002 0.213667 0.241098 0.255794 0.253140 0.243468 0.282170 0.296678 0.258451 0.263781 0.224127 0.256693 0.230197 0.227526 0.224776 0.227718 0.213650 0.249701 0.222679 0.226896 0.244058</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O O 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="29">-0.263950 -0.245970 -0.266133 -0.211013 -0.285851 -0.268869 -0.046516 0.187157 0.104017 0.358221 0.045737 0.073717 0.064251 0.206404 -0.053735 0.012981 0.237367 0.107776 -0.096482 -0.191404 -0.132490 0.575880 -0.263137 0.171929 0.241818 -0.098061 -0.289983 0.168139 0.158197</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">-8.13751687e-01 -1.70848753e+00 -2.69523303e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.57547053e+02 2.46054019e+01 2.60457121e+02 3.73011706e+00 6.28075385e+00 1.51976050e+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">-4.4275 -0.0008 0.0007 0.0009 4.2597 6.8996 17.8643 27.1535 35.3114</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="147">17.3439 27.1229 35.2688 50.6002 60.1697 64.2447 81.3143 90.1961 105.7286 116.0537 142.0329 149.2994 162.0210 164.9239 174.9063 184.8817 215.9711 228.6483 242.7316 253.4820 261.1276 265.2424 283.8282 291.9260 301.1627 318.9868 338.6135 360.1542 378.0849 401.8784 419.8974 445.1841 453.8853 464.6925 481.5506 487.3881 502.5932 517.9190 544.2202 559.7000 582.9219 604.2405 620.2185 628.6902 661.4686 663.4993 680.1398 696.7530 715.2525 720.1700 733.0029 738.1607 756.6548 765.6819 791.0624 820.2793 837.1866 845.5853 880.1336 887.0010 901.0960 918.9272 929.1401 946.2786 959.0903 971.1829 975.0088 980.0858 986.0395 993.5875 1011.7770 1023.0558 1035.9818 1040.8713 1057.3412 1075.0231 1111.8680 1112.9560 1123.9398 1140.0374 1143.8942 1148.4941 1157.0911 1159.4634 1167.8727 1183.1705 1186.6890 1200.1482 1225.0697 1237.5818 1241.6961 1249.7821 1253.9716 1281.0765 1292.3256 1298.5889 1304.3194 1310.9689 1318.4601 1346.9284 1361.8524 1380.3955 1387.0937 1391.3460 1396.7334 1430.6078 1435.3664 1442.9926 1445.7323 1457.1197 1458.0627 1467.2090 1470.8603 1472.9329 1475.7148 1476.8305 1479.3071 1480.2090 1496.2042 1567.6507 1579.0242 1594.5585 1625.5055 1630.4703 1670.8533 2923.4269 2963.0724 2970.2643 2977.7225 2981.9939 2997.4342 3007.4182 3039.0661 3052.4002 3055.6572 3064.2393 3073.6320 3092.1066 3097.0451 3106.6111 3120.0869 3125.6035 3153.6404 3173.9020 3183.9560 3194.1210 3196.2018</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">4.5021 5.5931 4.0407 3.1971 2.8898 4.6121 2.9638 6.1615 4.2363 2.8866 3.3796 3.3240 1.2805 1.6701 3.4507 3.0867 2.3781 2.8547 4.3836 4.7983 2.5603 3.2745 3.6607 6.3829 4.2425 4.5821 5.2262 4.9734 3.6852 6.2344 4.5206 4.0871 4.3883 3.5409 4.8061 4.4731 4.2410 4.7653 2.7758 6.8966 6.4895 6.1073 4.9225 4.1924 5.6840 5.7752 5.5310 4.4825 1.8539 2.5321 3.1985 3.9945 6.4623 3.4942 4.4705 1.8640 2.1123 2.0231 4.4092 3.9732 1.6762 5.2685 2.4602 2.4957 1.3263 5.1122 1.4727 1.3901 5.5072 5.9491 3.7102 1.9607 2.0245 2.8959 1.6449 3.7086 1.2499 1.2577 2.6339 2.0757 1.2015 1.8841 1.5849 1.5677 1.7076 1.4647 2.1124 2.4922 1.6950 1.3119 1.9243 1.4169 1.3127 3.4738 1.5720 4.4102 1.5595 1.7317 1.9331 1.5973 1.9484 3.7383 3.4421 7.1402 1.2458 1.2308 1.1960 1.3689 2.6546 1.0656 1.1596 1.0496 3.1015 1.1194 1.1094 1.2044 1.0830 1.0534 2.8388 9.4928 9.5576 9.7849 7.6006 9.4975 5.0370 1.0789 1.0326 1.0334 1.0380 1.0775 1.0734 1.0610 1.0909 1.1041 1.0953 1.0993 1.0996 1.0639 1.0990 1.0994 1.1033 1.0999 1.0894 1.0907 1.0961 1.0919 1.1138</array>
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                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2424999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,28,29,19,21,20,15,23,12,22,14,10,13,17,16,18,24,25,8,7,11,9,4,5,6,2,3,1/CRV:1.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,23.3,24.1/rA:51OOOO1OOCCC3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s7;s4s7;s2s8;s9;s9s11;s13;s3s15;s3s13;s2s10;s14;s10;s17s19;s16;s18;s5s20;s6s23s24;s22;s22;s5;s6;s7;s8;s12;s12;s15;s15;s16;s19;s20;s21;s23;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
