<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181391</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.55416"
                        y3="0.88298"
                        z3="1.52668"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.55226"
                        y3="0.91184"
                        z3="-1.51923"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.36953"
                        y3="-2.18911"
                        z3="1.33159"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.42117"
                        y3="2.12837"
                        z3="-0.04594"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.3647"
                        y3="-2.1649"
                        z3="-1.37673"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.42654"
                        y3="2.13102"
                        z3="0.07327"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.58356"
                        y3="-0.04707"
                        z3="0.80814"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.58383"
                        y3="-0.03008"
                        z3="-0.81735"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.70816"
                        y3="-0.49692"
                        z3="-0.29907"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.70849"
                        y3="-0.50095"
                        z3="0.28228"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.75949"
                        y3="-0.34481"
                        z3="0.81047"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.75952"
                        y3="-0.32792"
                        z3="-0.82449"/>
                  <atom elementType="C"
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                        x3="-3.18608"
                        y3="-0.38925"
                        z3="0.23953"/>
                  <atom elementType="C"
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                        x3="3.18618"
                        y3="-0.38007"
                        z3="-0.25438"/>
                  <atom elementType="C"
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                        x3="-4.2143"
                        y3="-0.1730"
                        z3="1.35853"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.21419"
                        y3="-0.14354"
                        z3="-1.36948"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.55649"
                        y3="-1.10958"
                        z3="0.83533"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.06527"
                        y3="1.12731"
                        z3="0.12781"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.55422"
                        y3="-1.09429"
                        z3="-0.86247"/>
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                        id="a20"
                        x3="6.06832"
                        y3="1.13153"
                        z3="-0.11735"/>
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                        id="a21"
                        x3="-7.7642"
                        y3="-0.54196"
                        z3="0.14375"/>
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                        x3="-7.47342"
                        y3="0.78705"
                        z3="-0.27474"/>
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                        x3="7.76316"
                        y3="-0.54138"
                        z3="-0.16117"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.47552"
                        y3="0.78106"
                        z3="0.2797"/>
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                        x3="-8.99381"
                        y3="-1.11427"
                        z3="-0.09807"/>
                  <atom elementType="C"
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                        x3="-8.41134"
                        y3="1.54887"
                        z3="-0.9364"/>
                  <atom elementType="C"
                        id="a27"
                        x3="8.99132"
                        y3="-1.1207"
                        z3="0.07117"/>
                  <atom elementType="C"
                        id="a28"
                        x3="8.41513"
                        y3="1.52927"
                        z3="0.95436"/>
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                        id="a29"
                        x3="-9.95965"
                        y3="-0.33434"
                        z3="-0.77894"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-9.67587"
                        y3="0.96342"
                        z3="-1.18732"/>
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                        id="a31"
                        x3="9.9589"
                        y3="-0.35476"
                        z3="0.76532"/>
                  <atom elementType="C"
                        id="a32"
                        x3="9.67818"
                        y3="0.93658"
                        z3="1.19557"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.79719"
                        y3="0.33109"
                        z3="-1.03526"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.89229"
                        y3="-1.4238"
                        z3="-0.8741"/>
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                        id="a35"
                        x3="0.89398"
                        y3="-1.43745"
                        z3="0.84107"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.79628"
                        y3="0.31417"
                        z3="1.03286"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.61759"
                        y3="-1.10009"
                        z3="1.61849"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.61879"
                        y3="-1.06922"
                        z3="-1.64557"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.31208"
                        y3="0.38848"
                        z3="-0.54145"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.36459"
                        y3="-1.35565"
                        z3="-0.26934"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.31125"
                        y3="0.38452"
                        z3="0.53961"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.3660"
                        y3="-1.35473"
                        z3="0.23807"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.96674"
                        y3="0.75656"
                        z3="1.92758"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.20072"
                        y3="-1.0226"
                        z3="2.08019"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.96759"
                        y3="0.79715"
                        z3="-1.92027"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.19914"
                        y3="-0.9790"
                        z3="-2.10744"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.67336"
                        y3="1.65812"
                        z3="0.94154"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.66984"
                        y3="1.67686"
                        z3="-0.92065"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-9.2209"
                        y3="-2.13205"
                        z3="0.2218"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.19288"
                        y3="2.56807"
                        z3="-1.25788"/>
                  <atom elementType="H"
                        id="a51"
                        x3="9.21601"
                        y3="-2.13347"
                        z3="-0.26584"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.19908"
                        y3="2.54341"
                        z3="1.2930"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-10.94019"
                        y3="-0.76841"
                        z3="-0.98124"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-10.43343"
                        y3="1.54928"
                        z3="-1.7105"/>
                  <atom elementType="H"
                        id="a55"
                        x3="10.93833"
                        y3="-0.79458"
                        z3="0.96043"/>
                  <atom elementType="H"
                        id="a56"
                        x3="10.43703"
                        y3="1.51164"
                        z3="1.72874"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <formula concise="C 24 H 24 N 2 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.26659999999964</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/C24H24N2O6/c27-15(11-13-25-21(29)17-5-1-2-6-18(17)22(25)30)9-10-16(28)12-14-26-23(31)19-7-3-4-8-20(19)24(26)32/h1-8,15-16,27-28H,9-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,25,26,27,28,9,10,13,14,15,16,11,12,21,22,23,24,17,18,19,20,7,8,1,2,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1,30.1,31.1,32.1/rA:56OOO1O1O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s11;s12;s7s13;s8s14;s3s7;s4s7;s5s8;s6s8;s17;s18s21;s19;s20s23;s21;s22;s23;s24;s25;s26s29;s27;s28s31;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s25;s26;s27;s28;s29;s30;s31;s32;/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-27303.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=000181391.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000181391</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">11 47 12 48 17 18 19 20 15 17 18 16 19 20 10 11 33 34 12 35 36 13 37 14 38 15 39 40 16 41 42 43 44 45 46 21 22 23 24 22 25 26 24 27 28 29 49 30 50 31 51 32 52 30 53 54 32 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4362 0.9785 1.4362 0.9785 1.2027 1.203 1.2027 1.203 1.4811 1.4409 1.4402 1.4811 1.4409 1.4402 1.5313 1.5361 1.1115 1.1062 1.5361 1.1062 1.1115 1.5372 1.1151 1.5372 1.1151 1.535 1.1094 1.1067 1.535 1.1093 1.1067 1.1177 1.1148 1.1176 1.1148 1.503 1.5036 1.503 1.5036 1.4234 1.3777 1.3776 1.4234 1.3777 1.3776 1.4159 1.0908 1.4159 1.0908 1.4159 1.0908 1.4159 1.0908 1.3898 1.0912 1.0913 1.3898 1.0912 1.0912</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">11 12 15 15 17 16 16 19 10 10 10 11 11 33 9 9 9 12 12 35 1 1 1 9 9 13 2 2 2 10 10 14 11 11 11 15 15 39 12 12 12 16 16 41 7 7 7 13 13 43 8 8 8 14 14 45 3 3 7 4 4 7 5 5 8 6 6 8 17 17 22 18 18 21 19 19 24 20 20 23 21 21 29 22 22 30 23 23 31 24 24 32 25 25 30 26 26 29 27 27 32 28 28 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">47 48 17 18 18 19 20 20 11 33 34 33 34 34 12 35 36 35 36 36 9 13 37 13 37 37 10 14 38 14 38 38 15 39 40 39 40 40 16 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 7 21 21 7 22 22 8 23 23 8 24 24 22 25 25 21 26 26 24 27 27 23 28 28 29 49 49 30 50 50 31 51 51 32 52 52 30 53 53 29 54 54 32 55 55 31 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">111.1987 111.202 123.6772 123.6493 112.6045 123.6781 123.6476 112.6048 111.0523 109.1177 110.4347 110.476 110.1531 105.4591 111.0489 110.4338 109.1172 110.1569 110.4811 105.4549 110.3056 110.0361 101.5071 111.3477 111.6682 111.5697 110.3057 110.0365 101.5051 111.3444 111.6721 111.5708 110.2927 110.2797 110.2257 109.7768 110.4986 105.6743 110.2977 110.2853 110.2241 109.7696 110.4953 105.6755 111.1217 108.8605 108.4585 109.8746 110.8779 107.5509 111.1196 108.8614 108.461 109.8727 110.8774 107.5522 124.3794 130.8228 104.7963 124.5907 130.6237 104.7854 124.3808 130.8217 104.7962 124.5889 130.6257 104.7853 108.8902 129.8702 121.2394 108.8995 129.8713 121.2291 108.8906 129.8699 121.2393 108.8996 129.8714 121.2291 117.6725 121.4648 120.8627 117.6781 121.4595 120.8624 117.6726 121.4647 120.8627 117.6782 121.4593 120.8625 121.09 118.8807 120.0293 121.0908 118.8795 120.0297 121.09 118.8808 120.0292 121.0908 118.8797 120.0295</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="161">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">47 47 47 48 48 48 17 17 17 18 18 18 15 15 18 18 15 15 17 17 19 19 19 20 20 20 16 16 20 20 16 16 19 19 11 11 11 33 33 33 34 34 34 10 10 10 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 1 1 1 9 9 9 37 37 37 2 2 2 10 10 10 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 3 3 7 7 4 4 7 7 5 5 8 8 6 6 8 8 17 17 25 25 17 17 22 22 18 18 21 21 19 19 27 27 19 19 24 24 20 20 23 23 21 21 49 49 22 22 50 50 23 23 51 51 24 24 52 52 25 25 53 53 27 27 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="161">11 11 11 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 30 30 30 30 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="161">9 13 37 10 14 38 13 43 44 13 43 44 3 21 3 21 4 22 4 22 14 45 46 14 45 46 5 23 5 23 6 24 6 24 12 35 36 12 35 36 12 35 36 1 13 37 1 13 37 1 13 37 2 14 38 2 14 38 2 14 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 7 43 44 7 43 44 7 43 44 8 45 46 8 45 46 8 45 46 22 25 22 25 21 26 21 26 24 27 24 27 23 28 23 28 18 26 18 26 29 49 29 49 30 50 30 50 20 28 20 28 31 51 31 51 32 52 32 52 30 53 30 53 29 54 29 54 32 55 32 55 31 56 31 56 26 54 26 54 28 56 28 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="161">63.0991 -60.1373 -178.4046 63.0707 -60.1618 -178.4295 102.072 -136.7908 -20.049 -74.6843 46.4529 163.1947 1.8142 -178.5866 178.8896 -1.5112 -1.2095 178.6659 -178.2859 1.5895 101.9071 -136.9589 -20.2136 -74.8338 46.3002 163.0454 1.8218 -178.5599 178.8832 -1.4984 -1.2208 178.6374 -178.2833 1.5749 -166.9765 70.5165 -44.9581 -44.962 -167.4691 77.0563 70.5184 -51.9886 -167.4632 59.517 -178.0137 -52.5625 -61.7032 60.766 -173.7827 -177.815 -55.3457 70.1055 59.5128 -178.0198 -52.5666 -177.82 -55.3525 70.1007 -61.7081 60.7594 -173.7874 -54.8705 66.5435 -177.1553 -177.4948 -56.0808 60.2204 56.9991 178.4131 -65.2857 -54.9026 66.5094 -177.1855 -177.525 -56.113 60.1921 56.9655 178.3775 -65.3174 173.0698 52.5297 -66.2254 51.3574 -69.1827 172.0622 -64.8062 174.6536 55.8986 173.2789 52.7403 -66.0148 51.5609 -68.9776 172.2673 -64.598 174.8634 56.1083 -179.6363 0.516 0.8008 -179.0468 178.8475 -1.1703 -1.0173 178.9649 -179.6208 0.5299 0.7955 -179.0538 178.8395 -1.1794 -1.0066 178.9745 0.1354 -179.8485 179.9987 0.0147 179.8707 -0.1108 0.0393 -179.9423 179.9653 -0.0439 -0.0544 179.9363 0.1321 -179.851 179.9968 0.0137 179.8723 -0.1089 0.0391 -179.9421 179.968 -0.0429 -0.0529 179.9363 -0.0528 179.9711 179.9288 -0.0473 0.0407 -179.9754 -179.9501 0.0338 -0.0521 179.9711 179.9293 -0.0476 0.0398 -179.9757 -179.9494 0.035 0.0131 -179.9706 179.9889 0.0052 0.0129 -179.9714 179.9894 0.0051</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">334</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 28920 NPrTT= 148984 LenC2= 17957 LenP2D= 54567.</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= 368 RedAO= T EigKep= 6.45D-04 NBF= 368</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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 9 out of a maximum of 334</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="324">2.80518 1.87646 2.80521 1.87645 2.37393 2.37581 2.37394 2.37579 2.77782 2.69566 2.69206 2.77783 2.69564 2.69211 2.91513 2.91491 2.09627 2.09546 2.91505 2.09546 2.09623 2.91665 2.09201 2.91660 2.09199 2.92045 2.09524 2.09121 2.92039 2.09519 2.09124 2.08581 2.08716 2.08579 2.08718 2.83377 2.83368 2.83373 2.83371 2.67720 2.65031 2.65027 2.67718 2.65029 2.65028 2.68306 2.06826 2.68307 2.06827 2.68304 2.06826 2.68309 2.06827 2.67941 2.06971 2.06975 2.67940 2.06971 2.06975 1.88485 1.88478 2.16861 2.15959 1.95484 2.16831 2.15989 1.95484 1.96755 1.90283 1.91639 1.90796 1.90402 1.86211 1.96705 1.91648 1.90307 1.90417 1.90795 1.86215 1.93374 1.92902 1.79251 1.96152 1.92078 1.91911 1.93368 1.92904 1.79257 1.96180 1.92060 1.91897 1.94975 1.90352 1.91133 1.90815 1.91564 1.87385 1.94948 1.90384 1.91116 1.90834 1.91550 1.87393 1.95998 1.89543 1.86977 1.90693 1.92976 1.90068 1.96013 1.89566 1.86964 1.90717 1.92943 1.90053 2.18122 2.25970 1.84227 2.17963 2.26002 1.84353 2.18122 2.25968 1.84228 2.17968 2.26000 1.84351 1.89232 2.27103 2.11983 1.89177 2.27182 2.11960 1.89234 2.27098 2.11987 1.89177 2.27187 2.11954 2.05165 2.10846 2.12307 2.05174 2.10851 2.12294 2.05165 2.10844 2.12309 2.05176 2.10852 2.12291 2.11174 2.08833 2.08312 2.11181 2.08819 2.08318 2.11172 2.08834 2.08312 2.11182 2.08818 2.08319 1.15215 -1.03393 -3.08045 1.15078 -1.03564 -3.08203 1.71913 -2.45323 -0.40288 -1.40204 0.70878 2.75913 0.01273 -3.13149 3.13601 -0.00821 -0.00851 3.13232 -3.13190 0.00893 1.72058 -2.45124 -0.40102 -1.40095 0.71041 2.76063 0.01256 -3.13179 3.13616 -0.00819 -0.00853 3.13246 -3.13223 0.00875 -2.90595 1.25054 -0.78394 -0.78378 -2.91047 1.33823 1.25047 -0.87622 -2.91071 1.07338 -3.04215 -0.89699 -1.04588 1.12177 -3.01625 -3.07606 -0.90841 1.23675 1.07449 -3.04085 -0.89581 -3.07505 -0.90721 1.23783 -1.04474 1.12310 -3.01504 -0.99064 1.12064 -3.11665 3.12229 -1.04963 0.99627 0.97618 3.08746 -1.14983 -0.99168 1.11988 -3.11721 3.12110 -1.05053 0.99557 0.97514 3.08670 -1.15039 2.99927 0.89507 -1.19656 0.89069 -1.21351 2.97805 -1.16039 3.01859 0.92697 3.00438 0.89965 -1.19173 0.89544 -1.20929 2.98251 -1.15577 3.02268 0.93130 -3.14031 0.00154 0.00407 -3.13726 3.13475 -0.00650 -0.00604 3.13590 -3.14030 0.00166 0.00421 -3.13701 3.13518 -0.00624 -0.00577 3.13599 0.00121 -3.14069 -3.14062 0.00067 3.14135 0.00024 0.00005 -3.14106 3.14043 -0.00147 -0.00077 3.14051 0.00096 -3.14079 -3.14096 0.00048 3.14132 0.00027 0.00014 -3.14092 3.14075 -0.00116 -0.00066 3.14062 -0.00063 3.14120 3.14048 -0.00088 0.00020 -3.14126 -3.14108 0.00065 -0.00055 3.14123 3.14050 -0.00090 0.00025 -3.14125 -3.14103 0.00066 0.00051 -3.14122 -3.14131 0.00014 0.00036 -3.14133 -3.14142 0.00008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000112 0.000015 0.007113 0.001668</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">-1.316243e-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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">11 47 12 48 17 18 19 20 15 17 18 16 19 20 10 11 33 34 12 35 36 13 37 14 38 15 39 40 16 41 42 43 44 45 46 21 22 23 24 22 25 26 24 27 28 29 49 30 50 31 51 32 52 30 53 54 32 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4844 0.9929 1.4845 0.9929 1.2562 1.2572 1.2562 1.2571 1.47 1.4265 1.4246 1.47 1.4265 1.4246 1.5427 1.5424 1.1093 1.1089 1.5425 1.1089 1.1093 1.5434 1.107 1.5434 1.107 1.5454 1.1087 1.1066 1.5454 1.1087 1.1066 1.1038 1.1045 1.1037 1.1045 1.4996 1.4995 1.4995 1.4995 1.4168 1.4025 1.4024 1.4168 1.4025 1.4025 1.4198 1.0945 1.4198 1.0945 1.4198 1.0945 1.4198 1.0945 1.4179 1.0952 1.0953 1.4179 1.0952 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">11 12 15 15 17 16 16 19 10 10 10 11 11 33 9 9 9 12 12 35 1 1 1 9 9 13 2 2 2 10 10 14 11 11 11 15 15 39 12 12 12 16 16 41 7 7 7 13 13 43 8 8 8 14 14 45 3 3 7 4 4 7 5 5 8 6 6 8 17 17 22 18 18 21 19 19 24 20 20 23 21 21 29 22 22 30 23 23 31 24 24 32 25 25 30 26 26 29 27 27 32 28 28 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">47 48 17 18 18 19 20 20 11 33 34 33 34 34 12 35 36 35 36 36 9 13 37 13 37 37 10 14 38 14 38 38 15 39 40 39 40 40 16 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 7 21 21 7 22 22 8 23 23 8 24 24 22 25 25 21 26 26 24 27 27 23 28 28 29 49 49 30 50 50 31 51 51 32 52 52 30 53 53 29 54 54 32 55 55 31 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">107.9871 107.9833 124.2491 123.7379 112.0042 124.2323 123.7552 112.0041 112.7301 109.0214 109.8034 109.3135 109.1014 106.6889 112.7008 109.8088 109.0355 109.1109 109.3134 106.6908 110.7905 110.5247 102.6939 112.3937 110.056 109.9596 110.7866 110.5261 102.697 112.41 110.0457 109.9514 111.7089 109.0638 109.5188 109.3312 109.7559 107.3586 111.6932 109.0832 109.5085 109.342 109.7478 107.3637 112.2972 108.6066 107.119 109.2571 110.5711 108.9053 112.3063 108.6191 107.112 109.2706 110.5513 108.8965 124.9736 129.4725 105.5537 124.8837 129.4893 105.6269 124.9738 129.4715 105.5545 124.8866 129.4879 105.6254 108.4217 130.1223 121.456 108.391 130.1671 121.4419 108.4226 130.1191 121.4583 108.391 130.1701 121.4389 117.5531 120.8002 121.6467 117.5581 120.8033 121.6385 117.5534 120.7989 121.6477 117.5594 120.8036 121.637 120.993 119.6588 119.3482 120.9978 119.6498 119.3524 120.9921 119.6595 119.3485 120.9979 119.6494 119.3527</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="160">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="160">47 47 47 48 48 48 17 17 17 18 18 18 15 15 18 18 15 15 17 17 19 19 19 20 20 20 16 16 20 20 16 16 19 19 11 11 11 33 33 33 34 34 34 10 10 10 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 1 1 1 9 9 9 37 37 37 2 2 2 10 10 10 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 3 3 7 7 4 4 7 7 5 5 8 8 6 6 8 8 17 17 25 25 17 17 22 22 18 18 21 21 19 19 27 27 19 19 24 24 20 20 23 23 21 21 49 49 22 22 50 50 23 23 51 51 24 24 52 52 25 25 53 53 27 27 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="160">1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="160">11 11 11 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 30 30 30 30 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="160">9 13 37 10 14 38 13 43 44 13 43 44 3 21 3 21 4 22 4 22 14 45 46 14 45 46 5 23 5 23 6 24 6 24 12 35 36 12 35 36 12 35 36 1 13 37 1 13 37 1 13 37 2 14 38 2 14 38 2 14 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 7 43 44 7 43 44 7 43 44 8 45 46 8 45 46 8 45 46 22 25 22 25 21 26 21 26 24 27 24 27 23 28 23 28 18 26 18 26 29 49 29 49 30 50 30 50 20 28 20 28 31 51 31 51 32 52 32 52 30 53 30 53 29 54 29 54 32 55 32 55 31 56 31 56 26 54 26 54 28 56 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="160">65.9882 -59.2703 -176.5255 65.9132 -59.3645 -176.6126 98.5588 -140.4987 -23.0202 -80.2756 40.6668 158.1454 0.7244 -179.4287 179.679 -0.4741 -0.4769 179.4766 -179.4378 0.5157 98.6401 -140.3862 -22.9153 -80.2171 40.7566 158.2275 0.7095 -179.4415 179.6848 -0.4662 -0.4767 179.4806 -179.4577 0.4996 -166.5034 71.6336 -44.9308 -44.9213 -166.7843 76.6513 71.6296 -50.2333 -166.7978 61.4678 -174.3337 -51.414 -59.9486 64.2499 -172.8304 -176.2695 -52.071 70.8487 61.5329 -174.2576 -51.3447 -176.2104 -52.0009 70.912 -59.882 64.3275 -172.7595 -56.7693 64.1986 -178.5811 178.8851 -60.147 57.0733 55.9113 176.8792 -65.9005 -56.831 64.1534 -178.615 178.8155 -60.2002 57.0314 55.8496 176.8339 -65.9345 171.8304 51.263 -68.5846 51.0182 -69.5493 170.6031 -66.4944 172.9381 53.0905 172.1291 51.5308 -68.3023 51.2955 -69.3029 170.8641 -66.2249 173.1767 53.3437 -179.9278 0.0842 0.2347 -179.7532 179.602 -0.3756 -0.3486 179.6737 -179.9214 0.0972 0.2389 -179.7425 179.6243 -0.3633 -0.3303 179.682 0.0701 -179.9499 -179.9407 0.0393 179.9888 0.0167 0.0022 -179.9699 179.9298 -0.0868 -0.0453 179.9381 0.0562 -179.9548 -179.9605 0.0285 179.9861 0.0179 0.0067 -179.9614 179.9478 -0.0689 -0.0385 179.9448 -0.0356 179.9771 179.9363 -0.051 0.0117 -179.9798 -179.9715 0.0369 -0.0304 179.9794 179.9375 -0.0527 0.0146 -179.9794 -179.9686 0.0374 0.0291 -179.9794 -179.9836 0.008 0.0201 -179.9859 -179.9897</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="160">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.554163"
                                 y3="0.882977"
                                 z3="1.526675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.552258"
                                 y3="0.911843"
                                 z3="-1.519227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.369532"
                                 y3="-2.189105"
                                 z3="1.331589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.421165"
                                 y3="2.128372"
                                 z3="-0.045939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.364695"
                                 y3="-2.164903"
                                 z3="-1.376732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.426545"
                                 y3="2.131017"
                                 z3="0.073274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.583562"
                                 y3="-0.047068"
                                 z3="0.808138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.583829"
                                 y3="-0.030081"
                                 z3="-0.817354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.708156"
                                 y3="-0.496922"
                                 z3="-0.29907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.708489"
                                 y3="-0.500947"
                                 z3="0.282277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.759488"
                                 y3="-0.344807"
                                 z3="0.810469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.759522"
                                 y3="-0.327921"
                                 z3="-0.824494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.186079"
                                 y3="-0.389253"
                                 z3="0.23953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.186176"
                                 y3="-0.380065"
                                 z3="-0.254382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.214303"
                                 y3="-0.172996"
                                 z3="1.358533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.214189"
                                 y3="-0.143544"
                                 z3="-1.369482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.556489"
                                 y3="-1.109584"
                                 z3="0.835334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.065274"
                                 y3="1.127308"
                                 z3="0.12781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.554224"
                                 y3="-1.094294"
                                 z3="-0.86247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.06832"
                                 y3="1.131534"
                                 z3="-0.117347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.764201"
                                 y3="-0.541956"
                                 z3="0.143745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.473419"
                                 y3="0.787053"
                                 z3="-0.274743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.763162"
                                 y3="-0.541379"
                                 z3="-0.161166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.47552"
                                 y3="0.781062"
                                 z3="0.279702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.99381"
                                 y3="-1.114267"
                                 z3="-0.098072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.411339"
                                 y3="1.548871"
                                 z3="-0.936396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.991317"
                                 y3="-1.120698"
                                 z3="0.071168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.415132"
                                 y3="1.529273"
                                 z3="0.954355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-9.959655"
                                 y3="-0.334339"
                                 z3="-0.77894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-9.675872"
                                 y3="0.963416"
                                 z3="-1.187325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="9.9589"
                                 y3="-0.354764"
                                 z3="0.765324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="9.678179"
                                 y3="0.936577"
                                 z3="1.195573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.797193"
                                 y3="0.33109"
                                 z3="-1.03526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.892289"
                                 y3="-1.423804"
                                 z3="-0.874098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.893977"
                                 y3="-1.437449"
                                 z3="0.841068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.796278"
                                 y3="0.314169"
                                 z3="1.032856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.617586"
                                 y3="-1.100094"
                                 z3="1.618494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.618791"
                                 y3="-1.069216"
                                 z3="-1.645573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.312081"
                                 y3="0.388475"
                                 z3="-0.541445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.364589"
                                 y3="-1.355651"
                                 z3="-0.269343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.311246"
                                 y3="0.384516"
                                 z3="0.539608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.365997"
                                 y3="-1.354726"
                                 z3="0.238067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.966738"
                                 y3="0.756558"
                                 z3="1.927584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.200722"
                                 y3="-1.022599"
                                 z3="2.080189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.967587"
                                 y3="0.797152"
                                 z3="-1.92027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.199144"
                                 y3="-0.979001"
                                 z3="-2.107438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.673356"
                                 y3="1.658115"
                                 z3="0.941536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.669839"
                                 y3="1.676857"
                                 z3="-0.920648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-9.220904"
                                 y3="-2.132046"
                                 z3="0.2218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.19288"
                                 y3="2.568068"
                                 z3="-1.25788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.216007"
                                 y3="-2.133466"
                                 z3="-0.265844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.199079"
                                 y3="2.543412"
                                 z3="1.2930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-10.940194"
                                 y3="-0.768406"
                                 z3="-0.981236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-10.433426"
                                 y3="1.549276"
                                 z3="-1.710497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="10.938332"
                                 y3="-0.794582"
                                 z3="0.960434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="10.437032"
                                 y3="1.511642"
                                 z3="1.728741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 24 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.26659999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H24N2O6/c27-15(11-13-25-21(29)17-5-1-2-6-18(17)22(25)30)9-10-16(28)12-14-26-23(31)19-7-3-4-8-20(19)24(26)32/h1-8,15-16,27-28H,9-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,25,26,27,28,9,10,13,14,15,16,11,12,21,22,23,24,17,18,19,20,7,8,1,2,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1,30.1,31.1,32.1/rA:56OOO1O1O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s11;s12;s7s13;s8s14;s3s7;s4s7;s5s8;s6s8;s17;s18s21;s19;s20s23;s21;s22;s23;s24;s25;s26s29;s27;s28s31;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5497080 0.0278410 0.0274920</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                                 x3="-7.800697"
                                 y3="-0.673297"
                                 z3="0.078578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.617256"
                                 y3="0.703044"
                                 z3="-0.20295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.800386"
                                 y3="-0.673561"
                                 z3="-0.103102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.619907"
                                 y3="0.697578"
                                 z3="0.204465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-9.000992"
                                 y3="-1.329798"
                                 z3="-0.229981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.628512"
                                 y3="1.468416"
                                 z3="-0.801629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="9.00028"
                                 y3="-1.337691"
                                 z3="0.190273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.633816"
                                 y3="1.449904"
                                 z3="0.815092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-10.031053"
                                 y3="-0.564169"
                                 z3="-0.837172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-9.847774"
                                 y3="0.813403"
                                 z3="-1.118298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="10.033044"
                                 y3="-0.585268"
                                 z3="0.80925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="9.852691"
                                 y3="0.787064"
                                 z3="1.116638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.807362"
                                 y3="0.528785"
                                 z3="-1.025108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.895657"
                                 y3="-1.239909"
                                 z3="-0.850315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.898533"
                                 y3="-1.248881"
                                 z3="0.831384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.80507"
                                 y3="0.51696"
                                 z3="1.030686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.637859"
                                 y3="-0.882892"
                                 z3="1.600608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.637705"
                                 y3="-0.8548"
                                 z3="-1.61529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.38933"
                                 y3="0.505684"
                                 z3="-0.538702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.329609"
                                 y3="-1.259145"
                                 z3="-0.278086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.388693"
                                 y3="0.506402"
                                 z3="0.541981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.331503"
                                 y3="-1.254718"
                                 z3="0.256563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.10806"
                                 y3="0.773173"
                                 z3="1.913399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.25997"
                                 y3="-1.014166"
                                 z3="2.015308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.106665"
                                 y3="0.811503"
                                 z3="-1.904477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.25494"
                                 y3="-0.974054"
                                 z3="-2.036713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.830482"
                                 y3="1.882577"
                                 z3="0.860466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.82342"
                                 y3="1.899946"
                                 z3="-0.834398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-9.131297"
                                 y3="-2.39344"
                                 z3="-0.00731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.475898"
                                 y3="2.531289"
                                 z3="-1.013563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.128271"
                                 y3="-2.397176"
                                 z3="-0.052647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.483495"
                                 y3="2.508865"
                                 z3="1.047286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-10.982604"
                                 y3="-1.042296"
                                 z3="-1.093111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-10.660567"
                                 y3="1.378472"
                                 z3="-1.586991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="10.984398"
                                 y3="-1.069649"
                                 z3="1.053912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="10.66748"
                                 y3="1.341913"
                                 z3="1.594001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 24 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.26659999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H24N2O6/c27-15(11-13-25-21(29)17-5-1-2-6-18(17)22(25)30)9-10-16(28)12-14-26-23(31)19-7-3-4-8-20(19)24(26)32/h1-8,15-16,27-28H,9-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,25,26,27,28,9,10,13,14,15,16,11,12,21,22,23,24,17,18,19,20,7,8,1,2,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1,30.1,31.1,32.1/rA:56OOO1O1O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s11;s12;s7s13;s8s14;s3s7;s4s7;s5s8;s6s8;s17;s18s21;s19;s20s23;s21;s22;s23;s24;s25;s26s29;s27;s28s31;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5368637 0.0272107 0.0267409</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= 313 315 318 320 320 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 28920 NPrTT= 148984 LenC2= 17763 LenP2D= 54081.</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= 368 RedAO= T EigKep= 6.79D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 312 318 318 320 322 MxSgAt= 56 MxSgA2= 56.</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">-1487.30517461572</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.01196335009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.293211265635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.79157579514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.779612445050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.91726796420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125692169062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.95729516694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040027202738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.96391213557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006616968636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.96422531091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000313175342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.96423582718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010516261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.96424491579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009088614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.96453915174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294235950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.96454535674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006205002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.96454256710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002789639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.96454579070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003223595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.96454589847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.96454589934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.96454589946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.96454589951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1487.96454590</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.482127697014e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.075506992383e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.304588482055e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      429350 IEndB=      429350 NGot=   939524096 MDV=   939247179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939247179 LenY=   939111314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.96981074e-04 8.40210779e-02 1.17111490e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006612796 0.016484946 0.023619157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006630398 0.016842978 -0.023334344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008613795 -0.071912671 0.031361079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040308592 0.068136715 -0.012622594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008781866 -0.071354764 -0.032577216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040140676 0.068013125 0.013768951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000660586 -0.001147584 0.001588237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000673857 -0.001080554 -0.001625802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000800603 -0.003852775 0.000580978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000770450 -0.003844200 -0.000610815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003446251 -0.011905868 -0.011122142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003499028 -0.012070958 0.010872737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001103658 -0.004930042 -0.000923409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001105368 -0.004928591 0.000842145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008795128 0.004377527 0.004690308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008790615 0.004419188 -0.004590624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003956403 0.074680576 -0.029484368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036308991 -0.072036196 0.017007502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004119003 0.074152480 0.030758959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036126193 -0.071834896 -0.018182637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016964463 0.009728614 0.002459982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012492679 -0.012560244 0.009567813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016954781 0.009827481 -0.002304865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012526776 -0.012358318 -0.009789288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012331009 -0.009498006 -0.001071282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007811013 0.011238352 -0.007555769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012309900 -0.009542123 0.000908081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007835993 0.011091222 0.007746032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008051429 -0.015193462 0.002998539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001159275 0.015963739 -0.006748939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008010981 -0.015154721 -0.003262685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001213286 0.015827945 0.007020733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001172008 0.000446178 0.002939555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000200102 -0.002348103 0.000724376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000202893 -0.002336592 -0.000760651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001190528 0.000503236 -0.002958107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001783120 -0.001282262 -0.007724852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001780434 -0.001413211 0.007722477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002024375 0.001601791 0.002227281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108511 -0.001397644 0.002012101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002014244 0.001635891 -0.002197175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000102848 -0.001358942 -0.002049787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001883838 -0.006449986 -0.005081928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002647424 0.003902301 -0.005222693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001904220 -0.006537635 0.004915341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002625571 0.003791220 0.005313214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002102234 0.007553689 -0.008610172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002088675 0.007429878 0.008757840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000157109 -0.002538415 0.001079176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001201437 0.002414956 -0.000512826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159801 -0.002520382 -0.001118167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001198783 0.002408212 0.000550852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002789380 -0.000333864 -0.000941145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002529115 0.000817799 -0.001283948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002789941 -0.000357545 0.000935710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002532374 0.000790515 0.001299075</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074680576</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018741459</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.98954158121</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.98979647369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254892484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.98979891098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002437293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.98979810044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000810542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99015941456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000361314117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016232250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002907943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016046519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001857312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016543250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004967311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016552435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016552835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016552862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016552871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</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">-1487.99016553</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.480892297877e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.017502815289e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.276237753920e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      429350 IEndB=      429350 NGot=   939524096 MDV=   939247179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939247179 LenY=   939111314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string" dictRef="x:label" size="368">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="368">-18.772181 -18.772172 -18.772011 -18.771995 -18.759193 -18.759175 -14.058780 -14.058770 -10.029278 -10.029264 -10.029043 -10.029035 -9.954671 -9.954667 -9.943671 -9.943659 -9.943356 -9.943346 -9.940931 -9.940929 -9.939511 -9.939500 -9.939473 -9.939466 -9.938428 -9.938420 -9.938140 -9.938131 -9.905862 -9.905842 -9.896946 -9.896859 -0.988501 -0.988489 -0.970665 -0.970655 -0.926748 -0.925519 -0.888647 -0.888635 -0.811811 -0.811803 -0.746930 -0.745539 -0.726429 -0.711251 -0.711242 -0.706027 -0.687121 -0.653663 -0.626836 -0.620852 -0.620788 -0.594737 -0.572339 -0.564524 -0.564244 -0.556235 -0.542409 -0.538915 -0.518854 -0.516634 -0.476402 -0.476344 -0.458924 -0.457538 -0.444790 -0.439806 -0.437320 -0.436235 -0.434892 -0.430977 -0.415663 -0.415169 -0.414627 -0.413742 -0.409179 -0.407883 -0.401210 -0.390986 -0.387922 -0.383172 -0.378613 -0.374849 -0.365836 -0.365028 -0.358556 -0.358475 -0.357681 -0.352331 -0.348155 -0.347720 -0.339426 -0.336246 -0.335363 -0.335299 -0.330788 -0.310124 -0.308310 -0.306177 -0.298651 -0.274029 -0.268993 -0.259946 -0.259798 -0.257895 -0.257886 -0.247204 -0.246921 -0.241962 -0.241639 -0.226687 -0.226524 -0.223330 -0.217527 -0.124480 -0.124469 -0.079805 -0.079649 -0.023901 -0.023892 0.012518 0.013034 0.042263 0.043021 0.074360 0.083843 0.084066 0.089285 0.090833 0.092356 0.096605 0.096889 0.100514 0.101305 0.107320 0.108452 0.110405 0.113746 0.117489 0.117940 0.125702 0.126403 0.127649 0.128570 0.136707 0.138472 0.148044 0.148748 0.152807 0.157275 0.164214 0.166516 0.168554 0.170873 0.181101 0.181980 0.186132 0.186670 0.190023 0.192292 0.200821 0.204746 0.212038 0.214817 0.214996 0.224821 0.224840 0.229366 0.230569 0.245586 0.249378 0.249848 0.252117 0.257052 0.261794 0.263500 0.266608 0.268889 0.270221 0.273262 0.286216 0.291464 0.292536 0.292637 0.295564 0.305082 0.312672 0.319195 0.319694 0.320169 0.322995 0.325261 0.332885 0.335777 0.341256 0.343197 0.346824 0.347160 0.348268 0.351582 0.351584 0.356283 0.359459 0.363518 0.367716 0.367895 0.372145 0.374064 0.384717 0.387032 0.387445 0.402989 0.412355 0.415236 0.422133 0.424942 0.427323 0.431117 0.432578 0.433085 0.435329 0.438631 0.443324 0.451144 0.455685 0.460618 0.461834 0.471523 0.485748 0.488892 0.495078 0.505550 0.506781 0.514266 0.521231 0.524929 0.526291 0.536688 0.538436 0.545526 0.557990 0.558846 0.594365 0.594700 0.598274 0.598384 0.616455 0.624928 0.631854 0.632097 0.654468 0.659086 0.661828 0.667362 0.671504 0.679439 0.709695 0.711149 0.731727 0.733957 0.735932 0.753635 0.766306 0.771699 0.775088 0.781075 0.785741 0.790626 0.791283 0.812538 0.813947 0.839568 0.843961 0.845562 0.872100 0.879345 0.884226 0.891835 0.895779 0.898484 0.900796 0.904459 0.910208 0.923147 0.936388 0.950419 0.968795 0.977977 0.978217 0.982774 0.984524 0.996135 1.008671 1.020505 1.023627 1.027924 1.035482 1.056698 1.057132 1.074753 1.082641 1.084066 1.101992 1.103672 1.127120 1.127825 1.144851 1.154708 1.156577 1.158873 1.176497 1.182638 1.189718 1.189926 1.203230 1.211874 1.237046 1.238108 1.260636 1.275507 1.284765 1.310694 1.326792 1.371718 1.435784 1.436081 1.459070 1.509515 1.552997 1.654532 1.662789 1.668243 1.688692 1.719791 1.724459 22.247847 22.256841 22.458193 22.464412 22.469735 22.528866 22.544856 22.544959 22.556661 22.556673 22.560837 22.564039 22.575771 22.585933 22.625953 22.658015 22.663005 22.663585 22.663695 22.667664 22.667741 22.681766 22.766711 22.766852 31.490496 31.490817 41.500477 41.516779 41.528369 41.529870 41.549847 41.550414</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="368">29.117062 29.117062 29.117072 29.117072 29.118557 29.118573 22.044290 22.044290 15.955522 15.955515 15.955803 15.955812 15.960137 15.960595 15.951223 15.951228 15.951010 15.951009 15.957813 15.957970 15.954260 15.954200 15.955333 15.955394 15.956204 15.956204 15.956273 15.956272 15.956220 15.956329 15.957249 15.956002 2.386098 2.386127 2.662944 2.662949 2.491188 2.516381 2.189252 2.189237 1.548576 1.548579 1.518737 1.514389 1.548065 1.667850 1.667850 1.632711 1.559886 1.610469 1.548194 1.957399 1.954282 1.568948 1.624763 1.570889 1.578143 1.533847 1.486753 1.323485 1.252543 1.266152 1.497714 1.499340 1.303521 1.351887 1.351015 1.102189 1.555247 1.636286 1.425370 1.277218 1.300209 1.322435 1.339487 1.457605 1.677222 1.390096 1.173853 1.975758 2.007370 1.978493 2.200902 1.692245 1.552134 1.377625 1.674227 1.641461 1.293680 1.326951 1.487025 1.403020 1.306005 1.352592 1.491951 1.468247 1.392072 1.175715 1.448658 1.435281 1.119793 2.009510 1.868233 1.660345 1.635846 1.250551 1.250551 2.194181 2.224214 1.917620 1.915288 2.434626 2.446568 2.285083 2.197393 1.925337 1.925339 1.544468 1.544655 1.738262 1.738253 2.196007 2.203022 1.442930 1.483409 1.425055 1.561237 1.532400 1.229117 1.519777 1.357514 1.892008 1.881154 1.571474 1.542180 1.221235 1.230777 1.482872 1.577252 1.255223 1.250275 1.405477 1.293421 1.260313 1.374449 1.547087 1.581405 1.418138 1.176551 1.103179 1.374231 1.555183 1.887690 1.560498 1.768266 1.736769 1.422381 1.453912 1.598657 1.626374 1.477622 1.345861 1.430986 1.396963 1.872114 1.927399 1.573261 1.265260 1.636162 1.621314 1.883563 1.834694 1.860986 1.547178 1.571071 1.492850 1.630008 1.586222 1.641250 1.825549 1.788167 1.593005 1.520311 1.413869 1.397926 1.636742 1.377792 1.574730 2.007916 1.820139 1.911527 1.963866 1.899790 1.903319 2.168756 1.623044 1.836590 2.097704 1.755925 1.522458 1.973978 1.780572 1.732366 1.707783 1.566886 1.794763 1.987823 1.756841 1.879764 1.621935 1.612189 1.752293 1.732095 1.853501 1.995298 2.304350 2.203230 2.333415 1.896746 1.978194 2.099242 1.981113 2.058227 1.977015 1.912629 2.141977 1.968630 2.035527 2.200213 1.978415 2.301391 2.041710 2.130893 2.375629 1.711974 2.139303 2.824731 3.110284 2.210527 1.913413 1.957764 1.796667 1.849102 2.342127 2.344196 3.293874 3.347788 2.175952 2.160281 2.427496 2.264716 2.055220 2.498209 2.265996 2.300123 1.993049 2.474601 2.613252 2.613169 2.614770 2.556758 2.525017 2.433231 2.712669 2.384422 2.500273 2.602928 2.517323 2.610162 2.639486 2.598762 2.585518 2.912955 2.459823 2.957519 2.807457 2.762890 2.871554 2.943180 2.849948 2.898325 2.759230 2.840968 2.841135 2.871387 2.844466 2.877128 2.989438 3.062654 2.913670 2.868177 3.010932 2.796509 3.073016 2.743090 2.971175 3.012723 2.919102 2.799021 3.009186 2.887300 2.827197 2.784946 2.712929 2.861468 2.625669 2.681572 2.663892 2.777537 2.737933 2.682401 2.768937 2.786498 2.934240 2.905271 2.722737 2.752718 2.792191 2.812878 2.762380 2.807643 2.825813 2.836885 3.143455 3.371045 2.869483 2.867634 3.475622 3.454718 3.122719 4.929798 5.115794 5.143141 5.034531 5.204845 5.163412 57.410820 57.410295 57.412563 57.406145 57.409991 57.415696 57.410350 57.410430 57.403315 57.403326 57.400216 57.398241 57.405334 57.403374 57.401843 57.387797 57.397236 57.389706 57.377473 57.393473 57.393281 57.377765 57.386080 57.386055 80.075016 80.074956 105.850379 105.848011 105.843068 105.843349 105.841955 105.842020</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.480892297878D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7448.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-19T14:41:00.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        y3="0.81340339"
                        z3="-1.11829766"/>
                  <atom elementType="C"
                        id="a31"
                        x3="10.0330438"
                        y3="-0.58526787"
                        z3="0.80925018"/>
                  <atom elementType="C"
                        id="a32"
                        x3="9.85269103"
                        y3="0.78706375"
                        z3="1.11663753"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.80736162"
                        y3="0.52878534"
                        z3="-1.02510766"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.89565692"
                        y3="-1.23990878"
                        z3="-0.85031505"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.89853307"
                        y3="-1.24888113"
                        z3="0.8313839"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.80507019"
                        y3="0.5169602"
                        z3="1.03068647"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.63785907"
                        y3="-0.88289238"
                        z3="1.60060822"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.63770487"
                        y3="-0.85479955"
                        z3="-1.61529019"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.3893299"
                        y3="0.50568399"
                        z3="-0.53870209"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.32960858"
                        y3="-1.25914517"
                        z3="-0.27808629"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.38869274"
                        y3="0.50640193"
                        z3="0.54198142"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.33150336"
                        y3="-1.25471754"
                        z3="0.25656333"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.10806015"
                        y3="0.77317309"
                        z3="1.91339929"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.25997035"
                        y3="-1.01416609"
                        z3="2.01530774"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.10666517"
                        y3="0.81150296"
                        z3="-1.904477"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.25494049"
                        y3="-0.97405416"
                        z3="-2.03671324"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.8304816"
                        y3="1.88257711"
                        z3="0.86046646"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.8234196"
                        y3="1.89994598"
                        z3="-0.83439804"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-9.13129657"
                        y3="-2.39344006"
                        z3="-0.0073096"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.47589841"
                        y3="2.53128909"
                        z3="-1.01356346"/>
                  <atom elementType="H"
                        id="a51"
                        x3="9.12827071"
                        y3="-2.39717575"
                        z3="-0.05264741"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.48349457"
                        y3="2.50886492"
                        z3="1.04728601"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-10.98260421"
                        y3="-1.04229587"
                        z3="-1.09311078"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-10.66056707"
                        y3="1.3784716"
                        z3="-1.58699081"/>
                  <atom elementType="H"
                        id="a55"
                        x3="10.98439786"
                        y3="-1.06964886"
                        z3="1.05391229"/>
                  <atom elementType="H"
                        id="a56"
                        x3="10.66748029"
                        y3="1.34191254"
                        z3="1.59400083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.26659999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H24N2O6/c27-15(11-13-25-21(29)17-5-1-2-6-18(17)22(25)30)9-10-16(28)12-14-26-23(31)19-7-3-4-8-20(19)24(26)32/h1-8,15-16,27-28H,9-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,25,26,27,28,9,10,13,14,15,16,11,12,21,22,23,24,17,18,19,20,7,8,1,2,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1,30.1,31.1,32.1/rA:56OOO1O1O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s11;s12;s7s13;s8s14;s3s7;s4s7;s5s8;s6s8;s17;s18s21;s19;s20s23;s21;s22;s23;s24;s25;s26s29;s27;s28s31;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s25;s26;s27;s28;s29;s30;s31;s32;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181391</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H24N2O6)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="-1.64453"
                        y3="1.15243"
                        z3="1.50714"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.63991"
                        y3="1.17898"
                        z3="-1.49198"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.28188"
                        y3="-2.35807"
                        z3="1.11602"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.66793"
                        y3="2.21461"
                        z3="0.17383"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.27641"
                        y3="-2.33624"
                        z3="-1.16819"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.67261"
                        y3="2.21933"
                        z3="-0.14033"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.65968"
                        y3="-0.08412"
                        z3="0.78554"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.65882"
                        y3="-0.0678"
                        z3="-0.79414"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.71503"
                        y3="-0.29886"
                        z3="-0.29229"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.71492"
                        y3="-0.30072"
                        z3="0.28653"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.79781"
                        y3="-0.14088"
                        z3="0.79479"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.79669"
                        y3="-0.12432"
                        z3="-0.79883"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.22607"
                        y3="-0.27977"
                        z3="0.22663"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.22576"
                        y3="-0.26845"
                        z3="-0.23411"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.29685"
                        y3="-0.14647"
                        z3="1.33298"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.29481"
                        y3="-0.11807"
                        z3="-1.33991"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.54745"
                        y3="-1.19838"
                        z3="0.71287"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.24057"
                        y3="1.0975"
                        z3="0.24168"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.54485"
                        y3="-1.18467"
                        z3="-0.74419"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.2430"
                        y3="1.10261"
                        z3="-0.22988"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.8007"
                        y3="-0.6733"
                        z3="0.07858"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.61726"
                        y3="0.70304"
                        z3="-0.20295"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.80039"
                        y3="-0.67356"
                        z3="-0.1031"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.61991"
                        y3="0.69758"
                        z3="0.20447"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-9.00099"
                        y3="-1.3298"
                        z3="-0.22998"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-8.62851"
                        y3="1.46842"
                        z3="-0.80163"/>
                  <atom elementType="C"
                        id="a27"
                        x3="9.00028"
                        y3="-1.33769"
                        z3="0.19027"/>
                  <atom elementType="C"
                        id="a28"
                        x3="8.63382"
                        y3="1.4499"
                        z3="0.81509"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-10.03105"
                        y3="-0.56417"
                        z3="-0.83717"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-9.84777"
                        y3="0.8134"
                        z3="-1.1183"/>
                  <atom elementType="C"
                        id="a31"
                        x3="10.03304"
                        y3="-0.58527"
                        z3="0.80925"/>
                  <atom elementType="C"
                        id="a32"
                        x3="9.85269"
                        y3="0.78706"
                        z3="1.11664"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.80736"
                        y3="0.52879"
                        z3="-1.02511"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.89566"
                        y3="-1.23991"
                        z3="-0.85032"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.89853"
                        y3="-1.24888"
                        z3="0.83138"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.80507"
                        y3="0.51696"
                        z3="1.03069"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.63786"
                        y3="-0.88289"
                        z3="1.60061"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.63771"
                        y3="-0.8548"
                        z3="-1.61529"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.38933"
                        y3="0.50568"
                        z3="-0.5387"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.32961"
                        y3="-1.25915"
                        z3="-0.27809"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.38869"
                        y3="0.5064"
                        z3="0.54198"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.3315"
                        y3="-1.25472"
                        z3="0.25656"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.10806"
                        y3="0.77317"
                        z3="1.9134"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.25997"
                        y3="-1.01417"
                        z3="2.01531"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.10667"
                        y3="0.8115"
                        z3="-1.90448"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.25494"
                        y3="-0.97405"
                        z3="-2.03671"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.83048"
                        y3="1.88258"
                        z3="0.86047"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.82342"
                        y3="1.89995"
                        z3="-0.8344"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-9.1313"
                        y3="-2.39344"
                        z3="-0.00731"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.4759"
                        y3="2.53129"
                        z3="-1.01356"/>
                  <atom elementType="H"
                        id="a51"
                        x3="9.12827"
                        y3="-2.39718"
                        z3="-0.05265"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.48349"
                        y3="2.50887"
                        z3="1.04729"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-10.9826"
                        y3="-1.0423"
                        z3="-1.09311"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-10.66057"
                        y3="1.37847"
                        z3="-1.58699"/>
                  <atom elementType="H"
                        id="a55"
                        x3="10.9844"
                        y3="-1.06965"
                        z3="1.05391"/>
                  <atom elementType="H"
                        id="a56"
                        x3="10.66748"
                        y3="1.34191"
                        z3="1.5940"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <formula concise="C 24 H 24 N 2 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.26659999999964</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/C24H24N2O6/c27-15(11-13-25-21(29)17-5-1-2-6-18(17)22(25)30)9-10-16(28)12-14-26-23(31)19-7-3-4-8-20(19)24(26)32/h1-8,15-16,27-28H,9-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,25,26,27,28,9,10,13,14,15,16,11,12,21,22,23,24,17,18,19,20,7,8,1,2,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1,30.1,31.1,32.1/rA:56OOO1O1O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s11;s12;s7s13;s8s14;s3s7;s4s7;s5s8;s6s8;s17;s18s21;s19;s20s23;s21;s22;s23;s24;s25;s26s29;s27;s28s31;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s25;s26;s27;s28;s29;s30;s31;s32;/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-23353.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=000181391-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000181391</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000124 0.000031 0.050383 0.015768</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">-3.592758e-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">2772.3825797675</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">864</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C24H24N2O6</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="1.646055"
                                 y3="-1.128112"
                                 z3="1.500313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.641175"
                                 y3="-1.130108"
                                 z3="-1.495863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.282832"
                                 y3="2.385806"
                                 z3="1.133898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.668283"
                                 y3="-2.178969"
                                 z3="0.15453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.277578"
                                 y3="2.382013"
                                 z3="-1.138719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.672548"
                                 y3="-2.181853"
                                 z3="-0.1491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.660465"
                                 y3="0.11462"
                                 z3="0.785218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.659506"
                                 y3="0.110595"
                                 z3="-0.784004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.714794"
                                 y3="0.337935"
                                 z3="-0.286195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.714612"
                                 y3="0.334914"
                                 z3="0.293947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.798598"
                                 y3="0.171051"
                                 z3="0.798533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.797381"
                                 y3="0.167413"
                                 z3="-0.791827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.226321"
                                 y3="0.314721"
                                 z3="0.230214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.225935"
                                 y3="0.306775"
                                 z3="-0.224604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.298139"
                                 y3="0.172359"
                                 z3="1.334429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.29601"
                                 y3="0.165471"
                                 z3="-1.330606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.548093"
                                 y3="1.229506"
                                 z3="0.720933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.240916"
                                 y3="-1.062419"
                                 z3="0.23107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.545554"
                                 y3="1.226961"
                                 z3="-0.724008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.243088"
                                 y3="-1.064473"
                                 z3="-0.228895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.800784"
                                 y3="0.709766"
                                 z3="0.081158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.617162"
                                 y3="-0.664214"
                                 z3="-0.211562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.800462"
                                 y3="0.710486"
                                 z3="-0.085993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.619615"
                                 y3="-0.663135"
                                 z3="0.210066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="9.000752"
                                 y3="1.368874"
                                 z3="-0.223083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="8.627906"
                                 y3="-1.424546"
                                 z3="-0.817485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-9.000121"
                                 y3="1.372089"
                                 z3="0.213976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.63291"
                                 y3="-1.420549"
                                 z3="0.8154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="10.030292"
                                 y3="0.608357"
                                 z3="-0.837538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="9.846833"
                                 y3="-0.766857"
                                 z3="-1.129866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-10.032264"
                                 y3="0.614508"
                                 z3="0.827676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-9.851543"
                                 y3="-0.760304"
                                 z3="1.123547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.806495"
                                 y3="-0.483624"
                                 z3="-1.025913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.894848"
                                 y3="1.283571"
                                 z3="-0.836594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.897776"
                                 y3="1.278528"
                                 z3="0.846791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.804022"
                                 y3="-0.488894"
                                 z3="1.031408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.639353"
                                 y3="0.906365"
                                 z3="1.610603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.639202"
                                 y3="0.904626"
                                 z3="-1.602367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.388914"
                                 y3="-0.46437"
                                 z3="-0.541736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.329331"
                                 y3="1.298241"
                                 z3="-0.266491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.3881"
                                 y3="-0.474471"
                                 z3="0.545212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.33128"
                                 y3="1.288951"
                                 z3="0.274302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.109943"
                                 y3="-0.752062"
                                 z3="1.907401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.261842"
                                 y3="1.034384"
                                 z3="2.023933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.108332"
                                 y3="-0.759396"
                                 z3="-1.903014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.256836"
                                 y3="1.027183"
                                 z3="-2.020354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.831451"
                                 y3="-1.852881"
                                 z3="0.847458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.824027"
                                 y3="-1.85649"
                                 z3="-0.84409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.131201"
                                 y3="2.430649"
                                 z3="0.008248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.475157"
                                 y3="-2.485642"
                                 z3="-1.038052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.128401"
                                 y3="2.433537"
                                 z3="-0.020062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.48231"
                                 y3="-2.481382"
                                 z3="1.038696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="10.981576"
                                 y3="1.088646"
                                 z3="-1.090403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="10.659223"
                                 y3="-1.32798"
                                 z3="-1.603968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-10.983418"
                                 y3="1.096788"
                                 z3="1.077217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-10.665855"
                                 y3="-1.319133"
                                 z3="1.597067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 24 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.26659999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H24N2O6/c27-15(11-13-25-21(29)17-5-1-2-6-18(17)22(25)30)9-10-16(28)12-14-26-23(31)19-7-3-4-8-20(19)24(26)32/h1-8,15-16,27-28H,9-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,25,26,27,28,9,10,13,14,15,16,11,12,21,22,23,24,17,18,19,20,7,8,1,2,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1,30.1,31.1,32.1/rA:56OOO1O1O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s11;s12;s7s13;s8s14;s3s7;s4s7;s5s8;s6s8;s17;s18s21;s19;s20s23;s21;s22;s23;s24;s25;s26s29;s27;s28s31;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5368636 0.0272107 0.0267409</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= 28920 NPrTT= 148984 LenC2= 17763 LenP2D= 54081.</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= 368 RedAO= T EigKep= 6.79D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 312 318 318 322 322 MxSgAt= 56 MxSgA2= 56.</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">-1487.32823902030</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.86509373172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.463145288583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.80585952975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.940765798029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.94843621550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142576685757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.98231976251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033883547007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.98946883495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007149072434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.98977987659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000311041647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.98979588079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016004193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.98980936612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013485330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99015976439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000350398272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016465356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004889173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016048779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004165775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016566541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005177620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016586282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016586452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016586512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.99016586511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1487.99016587</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.480892291159e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.017502746961e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.276237710169e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      429958 IEndB=      429958 NGot=   939524096 MDV=   939246571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939246571 LenY=   939110706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 939523164 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 500000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.91D-14 1.00D-09 XBig12= 8.81D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.91D-14 1.00D-09 XBig12= 4.97D+02 2.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.91D-14 1.00D-09 XBig12= 1.39D+00 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.91D-14 1.00D-09 XBig12= 9.49D-04 3.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 4 Test12= 2.91D-14 1.00D-09 XBig12= 1.20D-07 2.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.91D-14 1.00D-09 XBig12= 1.09D-11 2.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.91D-14 1.00D-09 XBig12= 3.48D-15 4.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 801 with 171 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 294.21 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">411.115 -0.055 290.092 -61.162 -0.071 181.420</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">615.175 0.079 759.328 -130.013 -0.383 327.188</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">PT8844S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-19T15:18:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-18.77218 -18.77217 -18.77201 -18.77200 -18.75919 -18.75917 -14.05878 -14.05877 -10.02928 -10.02926 -10.02904 -10.02904 -9.95467 -9.95467 -9.94367 -9.94366 -9.94336 -9.94335 -9.94093 -9.94093 -9.93951 -9.93950 -9.93947 -9.93947 -9.93843 -9.93842 -9.93814 -9.93813 -9.90586 -9.90584 -9.89695 -9.89686 -0.98850 -0.98849 -0.97066 -0.97066 -0.92675 -0.92552 -0.88865 -0.88864 -0.81181 -0.81180 -0.74693 -0.74554 -0.72643 -0.71125 -0.71124 -0.70603 -0.68712 -0.65366 -0.62684 -0.62085 -0.62079 -0.59474 -0.57234 -0.56452 -0.56424 -0.55623 -0.54241 -0.53891 -0.51885 -0.51663 -0.47640 -0.47634 -0.45892 -0.45754 -0.44479 -0.43981 -0.43732 -0.43624 -0.43489 -0.43098 -0.41566 -0.41517 -0.41463 -0.41374 -0.40918 -0.40788 -0.40121 -0.39099 -0.38792 -0.38317 -0.37861 -0.37485 -0.36584 -0.36503 -0.35856 -0.35848 -0.35768 -0.35233 -0.34816 -0.34772 -0.33943 -0.33625 -0.33536 -0.33530 -0.33079 -0.31012 -0.30831 -0.30618 -0.29865 -0.27403 -0.26899 -0.25995 -0.25980 -0.25790 -0.25789 -0.24720 -0.24692 -0.24196 -0.24164 -0.22669 -0.22652 -0.22333 -0.21753</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.12448 -0.12447 -0.07981 -0.07965 -0.02390 -0.02389 0.01252 0.01303 0.04226 0.04302 0.07436 0.08384 0.08407 0.08929 0.09083 0.09236 0.09660 0.09689 0.10051 0.10130 0.10732 0.10845 0.11040 0.11375 0.11749 0.11794 0.12570 0.12640 0.12765 0.12857 0.13671 0.13847 0.14804 0.14875 0.15281 0.15728 0.16421 0.16652 0.16855 0.17087 0.18110 0.18198 0.18613 0.18667 0.19002 0.19229 0.20082 0.20475 0.21204 0.21482 0.21500 0.22482 0.22484 0.22937 0.23057 0.24559 0.24938 0.24985 0.25212 0.25705 0.26179 0.26350 0.26661 0.26889 0.27022 0.27326 0.28622 0.29146 0.29254 0.29264 0.29556 0.30508 0.31267 0.31920 0.31969 0.32017 0.32299 0.32526 0.33288 0.33578 0.34126 0.34320 0.34682 0.34716 0.34827 0.35158 0.35158 0.35628 0.35946 0.36352 0.36772 0.36789 0.37215 0.37406 0.38472 0.38703 0.38745 0.40299 0.41236 0.41524 0.42213 0.42494 0.42732 0.43112 0.43258 0.43309 0.43533 0.43863 0.44332 0.45114 0.45568 0.46062 0.46183 0.47152 0.48575 0.48889 0.49508 0.50555 0.50678 0.51427 0.52123 0.52493 0.52629 0.53669 0.53844 0.54553 0.55799 0.55885 0.59437 0.59470 0.59827 0.59838 0.61646 0.62493 0.63185 0.63210 0.65447 0.65909 0.66183 0.66736 0.67150 0.67944 0.70969 0.71115 0.73173 0.73396 0.73593 0.75363 0.76631 0.77170 0.77509 0.78107 0.78574 0.79063 0.79128 0.81254 0.81395 0.83957 0.84396 0.84556 0.87210 0.87935 0.88423 0.89184 0.89578 0.89848 0.90080 0.90446 0.91021 0.92315 0.93639 0.95042 0.96879 0.97798 0.97822 0.98277 0.98452 0.99613 1.00867 1.02050 1.02363 1.02792 1.03548 1.05670 1.05713 1.07475 1.08264 1.08407 1.10199 1.10367 1.12712 1.12783 1.14485 1.15471 1.15658 1.15887 1.17650 1.18264 1.18972 1.18993 1.20323 1.21187 1.23705 1.23811 1.26064 1.27551 1.28477 1.31069 1.32679 1.37172 1.43578 1.43608 1.45907 1.50951 1.55300 1.65453 1.66279 1.66824 1.68869 1.71979 1.72446 22.24785 22.25684 22.45819 22.46441 22.46973 22.52887 22.54486 22.54496 22.55666 22.55667 22.56084 22.56404 22.57577 22.58593 22.62595 22.65801 22.66300 22.66359 22.66369 22.66766 22.66774 22.68177 22.76671 22.76685 31.49050 31.49082 41.50048 41.51678 41.52837 41.52987 41.54985 41.55041</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.443974 -0.443930 -0.199897 -0.203848 -0.199938 -0.203784 -0.219980 -0.220033 -0.443856 -0.444058 -0.046944 -0.046839 -0.460399 -0.460438 -0.353703 -0.353424 0.084606 0.082365 0.084541 0.082477 0.176220 0.183496 0.176197 0.183498 -0.354135 -0.354922 -0.354137 -0.354917 -0.211668 -0.211712 -0.211671 -0.211718 0.235948 0.206983 0.206994 0.235978 0.216450 0.216416 0.235470 0.230074 0.235641 0.229922 0.264858 0.240392 0.264759 0.240335 0.330962 0.330881 0.269754 0.269719 0.269753 0.269715 0.238886 0.238877 0.238886 0.238873</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N N C 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="32">-0.113012 -0.113050 -0.199897 -0.203848 -0.199938 -0.203784 -0.219980 -0.220033 -0.000925 -0.001086 0.169505 0.169578 0.005145 0.005125 0.151547 0.151671 0.084606 0.082365 0.084541 0.082477 0.176220 0.183496 0.176197 0.183498 -0.084381 -0.085203 -0.084384 -0.085202 0.027218 0.027165 0.027215 0.027155</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">-6.95094865e-04 1.24075316e-01 -1.61073993e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.11114553e+02 -5.49629422e-02 2.90091598e+02 -6.11620449e+01 -7.05395822e-02 1.81420107e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.5698 -0.0010 0.0010 0.0014 1.9973 3.8176 11.4074 14.9105 15.6170</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="162">3.0700 13.9460 15.5989 16.7347 28.1180 41.7527 43.7092 62.3325 66.6954 90.6747 102.2785 120.5191 137.6859 138.0222 138.4639 138.9723 163.8638 173.6574 182.1705 202.3363 230.3007 231.4323 232.6045 262.3593 266.6227 292.3988 301.8323 328.5904 333.4429 340.9192 366.7906 388.4236 405.9524 419.0709 419.6030 439.8317 456.5149 456.5226 465.4526 499.3595 507.5910 522.9008 522.9886 549.9247 572.7038 606.9635 628.4112 659.4189 659.4204 677.8655 677.8764 699.9204 701.5164 716.0956 718.6022 757.6763 765.0830 765.8414 785.2418 785.2899 795.5703 795.8341 823.7044 840.7008 855.2299 883.1392 906.6042 906.6248 945.3261 948.5722 953.4263 974.2811 974.2969 985.6728 994.8898 1006.1711 1006.1744 1010.2377 1013.7958 1017.0925 1039.1386 1046.2064 1046.2746 1070.0724 1072.4633 1073.9930 1077.3610 1094.1892 1102.6052 1118.0178 1146.8034 1167.7191 1167.7861 1170.8260 1170.8970 1203.1249 1203.2304 1220.8936 1227.6334 1228.4540 1261.0825 1270.2026 1283.4619 1283.5524 1298.4133 1303.7769 1318.2183 1324.7372 1333.7623 1340.7502 1343.8860 1344.6843 1355.1000 1361.5364 1365.5383 1370.5394 1379.5899 1380.4651 1416.2061 1416.2570 1446.6831 1448.8944 1452.1455 1453.3485 1453.3537 1455.4014 1458.1937 1465.1586 1469.2542 1473.9229 1614.8158 1614.8442 1617.4593 1617.5940 1626.5856 1626.9589 1675.7844 1675.8785 2966.7619 2970.0563 2981.7378 2981.8603 3007.1948 3013.7319 3022.8643 3024.3799 3024.7751 3037.2053 3047.7538 3052.3523 3092.9502 3093.0040 3139.2725 3139.2728 3152.7654 3152.7826 3164.3064 3164.3364 3174.3207 3174.3376 3533.0491 3533.2416</array>
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</module>
