<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264140</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</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,noeigentest)</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="0.24909"
                        y3="2.11635"
                        z3="-0.03091"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.63565"
                        y3="-1.0382"
                        z3="-1.52549"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.90792"
                        y3="-0.45463"
                        z3="0.39146"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.77887"
                        y3="-2.65162"
                        z3="0.20098"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.83142"
                        y3="2.25754"
                        z3="-0.39215"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.37729"
                        y3="-0.21722"
                        z3="-0.25292"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.74608"
                        y3="-0.16384"
                        z3="0.12821"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.02303"
                        y3="-1.4430"
                        z3="0.27168"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.51171"
                        y3="-1.03185"
                        z3="0.29321"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.52838"
                        y3="0.46306"
                        z3="0.17503"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1153"
                        y3="0.96748"
                        z3="0.07439"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.16651"
                        y3="-0.16686"
                        z3="0.06083"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5837"
                        y3="1.28195"
                        z3="0.16646"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.98375"
                        y3="0.8336"
                        z3="0.26689"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.87035"
                        y3="1.04177"
                        z3="-0.09081"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.86459"
                        y3="-1.38379"
                        z3="0.16504"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.26787"
                        y3="-1.38932"
                        z3="0.06993"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.26543"
                        y3="1.02096"
                        z3="-0.17278"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.98996"
                        y3="-0.19351"
                        z3="-0.13137"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.53964"
                        y3="0.07267"
                        z3="-0.79775"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.73559"
                        y3="1.18161"
                        z3="1.39109"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.85464"
                        y3="-0.29902"
                        z3="-0.64804"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.61969"
                        y3="0.05222"
                        z3="0.50586"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.08647"
                        y3="0.78962"
                        z3="1.53816"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.95668"
                        y3="-1.14962"
                        z3="-0.89773"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.21995"
                        y3="-2.82272"
                        z3="0.25309"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.02194"
                        y3="2.58176"
                        z3="0.37674"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.81253"
                        y3="-0.04307"
                        z3="-1.63471"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.27098"
                        y3="-1.96005"
                        z3="1.20967"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.20231"
                        y3="-2.1191"
                        z3="-0.58006"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.0099"
                        y3="-1.36172"
                        z3="1.22618"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.07371"
                        y3="-1.50539"
                        z3="-0.53529"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.4460"
                        y3="2.37019"
                        z3="0.08556"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.35217"
                        y3="2.00664"
                        z3="-0.14477"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.36798"
                        y3="-2.33625"
                        z3="0.31895"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.95727"
                        y3="-0.18308"
                        z3="-1.6782"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.27773"
                        y3="1.77045"
                        z3="2.18694"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.66453"
                        y3="1.06139"
                        z3="2.41709"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.14665"
                        y3="-2.21282"
                        z3="-0.70108"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.67866"
                        y3="-0.62499"
                        z3="-1.53743"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.63749"
                        y3="-2.6793"
                        z3="-0.74674"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.30942"
                        y3="-3.86181"
                        z3="0.58908"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.66846"
                        y3="-2.12135"
                        z3="0.96607"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.76354"
                        y3="1.77568"
                        z3="0.34152"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.71577"
                        y3="2.79105"
                        z3="1.40613"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.37851"
                        y3="3.48691"
                        z3="-0.12652"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.43388"
                        y3="-0.86048"
                        z3="-2.25259"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.90172"
                        y3="-0.07515"
                        z3="-1.5426"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.46791"
                        y3="0.92437"
                        z3="-2.01479"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
               </bondArray>
               <formula concise="C21H21NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.2277999999997</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/C21H21NO6/c1-24-18-10-15(11-19(25-2)20(18)26-3)22-7-6-14(21(22)23)8-13-4-5-16-17(9-13)28-12-27-16/h4-5,8-11H,6-7,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,21,24,9,8,13,20,16,15,25,14,10,12,23,22,17,18,19,11,7,1,4,5,6,3,2/E:(1,2)(10,11)(18,19)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:49O1OOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7s10;s7;s10;s13;s12;s12;s4s16;s5s15;s6s17s18;s14;s14;s2s20;s3s22;s21s23;s2s3;s4;s5;s6;s8;s8;s9;s9;s13;s15;s16;s20;s21;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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-7720.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=000264140.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000264140</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="49">0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 18 20 20 21 21 22 23 24 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">11 22 25 23 25 17 26 18 27 19 28 8 11 12 9 29 30 10 31 32 11 13 15 16 14 33 20 21 18 34 17 35 19 19 22 36 24 37 23 24 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.2099 1.3879 1.4668 1.3891 1.4654 1.3681 1.4521 1.3775 1.4538 1.3929 1.4592 1.4995 1.4229 1.422 1.5446 1.1107 1.1106 1.4997 1.1079 1.1075 1.5038 1.3358 1.4068 1.4068 1.4735 1.0999 1.4218 1.3965 1.3976 1.0965 1.4065 1.0851 1.4113 1.4148 1.3747 1.0862 1.4143 1.0907 1.4283 1.3761 1.0865 1.0978 1.0981 1.093 1.0957 1.0961 1.0959 1.0942 1.0953 1.0924 1.0935 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">22 23 17 18 19 8 8 11 7 7 7 9 9 29 8 8 8 10 10 31 9 9 11 1 1 7 7 7 15 10 10 14 13 13 20 12 12 18 12 12 17 4 4 16 5 5 15 6 6 17 14 14 22 14 14 24 2 2 20 3 3 22 21 21 23 2 2 2 3 3 39 4 4 4 41 41 42 5 5 5 44 44 45 6 6 6 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">25 25 26 27 28 11 12 12 9 29 30 29 30 30 10 31 32 31 32 32 11 13 13 7 10 10 15 16 16 14 33 33 20 21 21 18 34 34 17 35 35 16 19 19 15 19 19 17 18 18 22 36 36 24 37 37 20 23 23 22 24 24 23 38 38 3 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">106.062 106.0433 118.8695 116.8994 112.1914 111.8 121.0028 127.1972 105.5825 110.0084 109.9921 111.5483 111.6112 108.0939 105.9595 111.4619 111.3989 110.9872 111.2011 105.9308 109.2205 128.3433 122.4332 125.1662 127.3993 107.4344 120.2002 119.6026 120.1915 124.3106 120.5375 115.1513 118.9008 119.3781 121.714 119.5322 121.6575 118.8102 119.5692 122.8666 117.5641 111.7039 127.1803 121.1153 113.9598 124.3904 121.4825 120.5057 121.4762 118.0012 115.9226 121.5584 122.5138 121.9298 119.7297 118.3403 127.8385 109.8952 122.2661 109.9056 128.0723 122.022 116.144 121.5316 122.3241 108.0905 107.8229 107.8505 107.9075 107.927 116.9561 109.3191 101.7575 110.7335 111.9472 110.7787 111.9588 111.9071 108.1241 101.9979 111.1181 111.8875 111.4258 110.0559 102.3466 109.8921 111.7735 110.8344 111.6297</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">25 25 22 22 22 25 25 23 23 23 26 26 17 17 17 27 27 18 18 18 28 28 19 19 19 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 9 9 13 13 9 9 11 11 7 7 16 16 7 7 15 15 10 10 33 33 13 13 21 21 13 13 20 20 12 12 34 34 12 12 35 35 4 4 16 16 5 5 15 15 14 14 36 36 14 14 37 37 2 2 20 20 3 3 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">22 22 25 25 25 23 23 25 25 25 17 17 26 26 26 18 18 27 27 27 19 19 28 28 28 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 20 20 20 20 21 21 21 21 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">20 23 3 39 40 22 24 2 39 40 16 19 41 42 43 15 19 44 45 46 17 18 47 48 49 9 29 30 9 29 30 1 10 1 10 15 16 15 16 10 31 32 10 31 32 10 31 32 11 13 11 13 11 13 1 7 1 7 14 33 14 33 18 34 18 34 17 35 17 35 20 21 20 21 22 36 22 36 24 37 24 37 5 19 5 19 4 19 4 19 6 18 6 18 6 17 6 17 2 23 2 23 23 38 23 38 3 24 3 24 21 38 21 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-179.7986 0.3755 -0.5835 -116.9943 115.8647 -0.3459 179.5729 0.5718 116.9276 -115.8267 -174.2841 5.453 -74.1481 167.3291 48.173 137.3405 -47.314 48.7147 -73.9849 168.4658 104.3022 -77.2241 -61.6748 179.3688 60.6522 0.5613 -119.9255 121.1145 -179.4244 60.0887 -58.8712 179.5336 -0.3395 -0.4818 179.6451 179.1948 -1.6695 -0.7886 178.3471 -0.5468 -121.3908 120.5214 118.9273 -1.9167 -120.0046 -120.0355 119.1205 1.0327 0.3666 -179.0151 121.5175 -57.8642 -120.8292 59.7891 -179.9005 -0.0311 -0.4751 179.3943 -0.4893 179.207 -179.7975 -0.1012 -179.1788 0.9543 1.6906 -178.1763 178.6596 -1.4115 -2.2046 177.7243 -66.6315 114.3187 113.6575 -65.3923 -179.2109 -0.0194 -0.1842 179.0073 179.481 -0.6909 0.4589 -179.7131 176.6727 1.1764 -3.4567 -178.953 179.6251 -0.1303 -0.3075 179.9371 1.695 -176.8306 -178.5902 2.8841 3.0553 -178.4341 178.0669 -3.4225 -179.9508 -0.1445 0.8662 -179.3275 -0.3731 179.8067 179.7965 -0.0237 -0.0195 -179.944 -179.8568 0.2186 -179.8656 -0.047 0.0443 179.8629</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">265</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 22155 NPrTT= 114177 LenC2= 16101 LenP2D= 49485.</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= 322 RedAO= T EigKep= 2.09D-04 NBF= 322</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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 39 out of a maximum of 265</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00140 0.00309 0.00515 0.00522 0.00759 0.00819 0.00901 0.00964 0.00984 0.01026 0.01057 0.01389 0.01562 0.01782 0.01812 0.01847 0.01941 0.01954 0.01983 0.02003 0.02009 0.02025 0.02036 0.02060 0.02111 0.02135 0.02164 0.02195 0.02227 0.02365 0.02497 0.03040 0.03339 0.03385 0.04094 0.04612 0.05284 0.05533 0.07346 0.08166 0.08350 0.08398 0.09688 0.10007 0.10050 0.10213 0.10439 0.10600 0.10808 0.10908 0.11539 0.11813 0.14284 0.15177 0.15666 0.15945 0.15966 0.15989 0.15999 0.16015 0.16029 0.16067 0.16095 0.16190 0.16439 0.16653 0.17631 0.21681 0.22563 0.22917 0.22975 0.23242 0.23358 0.23560 0.23830 0.24189 0.24416 0.24639 0.24659 0.24942 0.24999 0.25030 0.25151 0.25264 0.26272 0.27224 0.30150 0.30595 0.30978 0.31772 0.32325 0.32579 0.32692 0.32788 0.32869 0.33233 0.33657 0.33796 0.33894 0.33919 0.33994 0.34124 0.34170 0.34224 0.34229 0.34300 0.34408 0.34487 0.34629 0.34730 0.35089 0.35218 0.35254 0.35442 0.35562 0.36991 0.37320 0.37904 0.38098 0.39284 0.39890 0.41374 0.41634 0.41765 0.41980 0.43111 0.43978 0.44562 0.45046 0.45138 0.45463 0.46946 0.47629 0.48159 0.48474 0.50545 0.52297 0.59602 0.61985 0.64634 0.89055</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.67994590D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00087586 0.00000097</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000054 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="255">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000060 0.000011 0.006115 0.000876</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">-1.451255e-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 18 20 20 21 21 22 23 24 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">11 22 25 23 25 17 26 18 27 19 28 8 11 12 9 29 30 10 31 32 11 13 15 16 14 33 20 21 18 34 17 35 19 19 22 36 24 37 23 24 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.2682 1.4185 1.4865 1.4132 1.4902 1.4081 1.4798 1.4159 1.4805 1.4171 1.485 1.4827 1.4143 1.4223 1.5561 1.1062 1.1056 1.5149 1.1057 1.106 1.4926 1.37 1.4234 1.4209 1.464 1.1011 1.4381 1.4295 1.4054 1.0906 1.4114 1.092 1.4207 1.4242 1.3909 1.0894 1.4162 1.0954 1.4124 1.3976 1.0925 1.1034 1.1035 1.1022 1.1008 1.1074 1.105 1.1066 1.1008 1.1057 1.101 1.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">22 23 17 18 19 8 8 11 7 7 7 9 9 29 8 8 8 10 10 31 9 9 11 1 1 7 7 7 15 10 10 14 13 13 20 12 12 18 12 12 17 4 4 16 5 5 15 6 6 17 14 14 22 14 14 24 2 2 20 3 3 22 21 21 23 2 2 2 3 3 39 4 4 4 41 41 42 5 5 5 44 44 45 6 6 6 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">25 25 26 27 28 11 12 12 9 29 30 29 30 30 10 31 32 31 32 32 11 13 13 7 10 10 15 16 16 14 33 33 20 21 21 18 34 34 17 35 35 16 19 19 15 19 19 17 18 18 22 36 36 24 37 37 20 23 23 22 24 24 23 38 38 3 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">105.7204 105.5923 116.8896 114.6588 113.5051 112.5659 120.6095 126.8236 105.6367 109.9838 109.9322 111.586 111.8601 107.843 104.9061 110.7046 110.6314 111.812 111.6555 107.1886 109.2784 131.4992 119.2223 126.1233 126.2887 107.588 121.5852 119.2523 119.1586 130.666 113.738 115.596 123.8546 117.2769 118.8684 119.5136 120.7428 119.7436 120.8338 122.48 116.6799 116.1505 123.3325 120.3625 117.6069 120.4478 121.8236 120.2553 121.5231 118.2216 117.5499 122.2117 120.2383 122.7986 118.4057 118.7957 127.1003 110.2675 122.6321 110.7147 127.8378 121.4475 116.7035 121.8043 121.4922 107.7041 109.1156 109.1278 108.86 108.8715 113.0244 110.8828 105.0077 110.0256 110.8344 110.1476 109.8317 110.9525 109.998 105.372 110.0747 110.5327 109.8158 110.0072 105.5145 110.2979 110.1434 110.2292 110.5537</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">25 25 22 22 22 25 25 23 23 23 26 26 17 17 17 27 27 18 18 18 28 28 19 19 19 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 9 9 13 13 9 9 11 11 7 7 16 16 7 7 15 15 10 10 33 33 13 13 21 21 13 13 20 20 12 12 34 34 12 12 35 35 4 4 16 16 5 5 15 15 14 14 36 36 14 14 37 37 2 2 20 20 3 3 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">22 22 25 25 25 23 23 25 25 25 17 17 26 26 26 18 18 27 27 27 19 19 28 28 28 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 20 20 20 20 21 21 21 21 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">20 23 3 39 40 22 24 2 39 40 16 19 41 42 43 15 19 44 45 46 17 18 47 48 49 9 29 30 9 29 30 1 10 1 10 15 16 15 16 10 31 32 10 31 32 10 31 32 11 13 11 13 11 13 1 7 1 7 14 33 14 33 18 34 18 34 17 35 17 35 20 21 20 21 22 36 22 36 24 37 24 37 5 19 5 19 4 19 4 19 6 18 6 18 6 17 6 17 2 23 2 23 23 38 23 38 3 24 3 24 21 38 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-179.8642 0.1826 -0.298 -118.3173 117.7415 -0.1959 179.8159 0.3029 118.4868 -117.9018 -130.4424 54.0702 -58.7566 -178.5187 63.3459 117.4563 -66.4827 58.7152 -63.3231 178.3706 110.9163 -69.0128 -62.3704 178.8511 59.4342 1.4942 -119.0563 122.344 -178.8435 60.6059 -57.9938 179.1975 -0.793 -0.4393 179.5701 178.5397 -2.1873 -1.8499 177.423 -1.5449 -122.3193 119.0036 117.9533 -2.8211 -121.4982 -121.1308 118.0948 -0.5824 1.1399 -178.9841 121.1802 -58.9438 -118.7282 61.1477 179.7368 -0.2726 -0.1567 179.8338 -0.0631 179.972 179.8028 -0.1621 -179.2797 0.7747 1.4466 -178.4989 178.6128 -0.4432 -2.0964 178.8476 -0.6176 179.4756 179.3468 -0.56 -179.9608 -0.105 -0.0554 179.8004 179.9827 -0.0051 0.0711 -179.9167 177.1678 1.1646 -2.8861 -178.8894 -175.4967 0.1339 3.6121 179.2427 -2.2142 177.7173 -177.5192 2.4123 0.9498 -178.9808 176.8413 -3.0892 -179.9466 0.0013 0.1947 -179.8574 -0.0285 -179.9963 179.9592 -0.0086 0.009 -180.0019 -179.9467 0.0424 179.959 -0.073 -0.0281</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.249086"
                                 y3="2.116348"
                                 z3="-0.030909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.635648"
                                 y3="-1.0382"
                                 z3="-1.525488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.907923"
                                 y3="-0.454634"
                                 z3="0.391457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.778874"
                                 y3="-2.651624"
                                 z3="0.200982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.831422"
                                 y3="2.257539"
                                 z3="-0.392152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.377294"
                                 y3="-0.217224"
                                 z3="-0.252915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.74608"
                                 y3="-0.163844"
                                 z3="0.128209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.023034"
                                 y3="-1.442997"
                                 z3="0.271681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.511711"
                                 y3="-1.031852"
                                 z3="0.293205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.528376"
                                 y3="0.463061"
                                 z3="0.17503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1153"
                                 y3="0.967484"
                                 z3="0.07439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.166513"
                                 y3="-0.166857"
                                 z3="0.060827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.583698"
                                 y3="1.281947"
                                 z3="0.166458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.98375"
                                 y3="0.833599"
                                 z3="0.266885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.870346"
                                 y3="1.041771"
                                 z3="-0.090812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.864594"
                                 y3="-1.383787"
                                 z3="0.165042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.267872"
                                 y3="-1.389324"
                                 z3="0.069933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.26543"
                                 y3="1.020963"
                                 z3="-0.172778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.989956"
                                 y3="-0.193512"
                                 z3="-0.131374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.539639"
                                 y3="0.07267"
                                 z3="-0.797754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.735588"
                                 y3="1.181613"
                                 z3="1.391093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.854644"
                                 y3="-0.299017"
                                 z3="-0.648044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.619692"
                                 y3="0.05222"
                                 z3="0.505861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.086473"
                                 y3="0.789617"
                                 z3="1.538158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.956676"
                                 y3="-1.14962"
                                 z3="-0.897729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.219949"
                                 y3="-2.822718"
                                 z3="0.253091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.021942"
                                 y3="2.581764"
                                 z3="0.376741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.812532"
                                 y3="-0.043072"
                                 z3="-1.634714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.270976"
                                 y3="-1.960045"
                                 z3="1.209668">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.202306"
                                 y3="-2.119102"
                                 z3="-0.580056">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.009905"
                                 y3="-1.361721"
                                 z3="1.22618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.07371"
                                 y3="-1.505392"
                                 z3="-0.53529">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.4460"
                                 y3="2.37019"
                                 z3="0.085559">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a34"
                                 x3="2.352165"
                                 y3="2.006641"
                                 z3="-0.144771">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.36798"
                                 y3="-2.336247"
                                 z3="0.318954">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.957273"
                                 y3="-0.183077"
                                 z3="-1.678198">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.277731"
                                 y3="1.770445"
                                 z3="2.186939">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.664533"
                                 y3="1.061388"
                                 z3="2.417093">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.146646"
                                 y3="-2.212816"
                                 z3="-0.701076">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.67866"
                                 y3="-0.624987"
                                 z3="-1.537434">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.637488"
                                 y3="-2.679303"
                                 z3="-0.746739">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.30942"
                                 y3="-3.861805"
                                 z3="0.589083">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.668458"
                                 y3="-2.121345"
                                 z3="0.966068">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.763541"
                                 y3="1.775675"
                                 z3="0.341517">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.715768"
                                 y3="2.79105"
                                 z3="1.406131">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.378511"
                                 y3="3.486909"
                                 z3="-0.126517">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.433879"
                                 y3="-0.860484"
                                 z3="-2.252595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.90172"
                                 y3="-0.075152"
                                 z3="-1.542603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.467907"
                                 y3="0.924366"
                                 z3="-2.014787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                        </bondArray>
                        <formula concise="C21H21NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2277999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO6/c1-24-18-10-15(11-19(25-2)20(18)26-3)22-7-6-14(21(22)23)8-13-4-5-16-17(9-13)28-12-27-16/h4-5,8-11H,6-7,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,21,24,9,8,13,20,16,15,25,14,10,12,23,22,17,18,19,11,7,1,4,5,6,3,2/E:(1,2)(10,11)(18,19)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:49O1OOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7s10;s7;s10;s13;s12;s12;s4s16;s5s15;s6s17s18;s14;s14;s2s20;s3s22;s21s23;s2s3;s4;s5;s6;s8;s8;s9;s9;s13;s15;s16;s20;s21;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5381713 0.0539539 0.0509043</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="322">1.13240 0.85927 0.96934 0.83476 1.29609 1.09105 1.03731 0.40151 0.21631 0.36947 1.13235 0.85931 0.95065 0.89725 0.99490 1.25409 1.18415 0.18153 0.41223 0.38586 1.13234 0.85931 0.95060 0.89731 1.10387 1.22609 1.10323 0.31487 0.37597 0.28424 1.13227 0.85940 0.94268 0.88887 1.04797 1.09540 1.31299 0.20686 0.29957 0.47479 1.13228 0.85942 0.94063 0.89895 1.12826 1.10049 1.22347 0.27011 0.29928 0.42170 1.13228 0.85944 0.93497 0.92046 1.02950 1.36831 1.05357 0.25862 0.46961 0.28247 1.15921 0.83098 0.82015 0.74141 0.96292 0.95756 1.15048 0.13449 0.09625 0.43344 1.17431 0.81423 0.73093 0.64919 0.85176 0.82204 0.95643 0.06387 0.08799 0.21825 1.17418 0.81415 0.71804 0.68075 0.87829 0.88544 0.93925 0.11177 0.11242 0.24780 1.17437 0.81388 0.75740 0.37363 0.91518 0.89918 0.78856 -0.01229 -0.20027 0.22586 1.17447 0.81384 0.78997 0.23031 0.90646 0.85578 0.75987 0.16139 0.09982 0.16144 1.17435 0.81403 0.76458 0.29351 0.81459 0.96378 0.81373 -0.09907 -0.26182 0.20128 1.17433 0.81394 0.74612 0.60557 0.91699 0.95765 0.75548 0.05633 0.17708 0.23185 1.17431 0.81394 0.75304 0.41060 0.90746 0.82493 0.88924 -0.11729 0.08269 -0.16517 1.17423 0.81396 0.73995 0.60864 0.90917 0.94884 0.80848 0.10702 0.19403 0.24220 1.17420 0.81399 0.73723 0.58851 0.90368 0.93004 0.84219 0.12563 0.19947 0.27732 1.17437 0.81379 0.76977 0.31992 0.93516 0.80527 0.82351 -0.09062 -0.01647 0.19652 1.17437 0.81381 0.76811 0.31948 0.93789 0.80543 0.81992 -0.12385 -0.01661 0.20671 1.17423 0.81396 0.75036 0.31153 0.75721 0.92878 0.91713 -0.02997 0.12252 0.25423 1.17427 0.81403 0.74426 0.54249 0.90122 0.83737 0.91892 0.15340 0.22089 0.21449 1.17434 0.81406 0.74763 0.55421 0.89482 0.83078 0.90459 0.08260 0.23469 0.15623 1.17435 0.81390 0.77423 0.29576 0.93066 0.82400 0.82417 -0.03729 0.15212 0.05655 1.17435 0.81394 0.77366 0.30458 0.75916 0.87428 0.94637 0.02405 0.13113 0.03823 1.17429 0.81413 0.74684 0.52441 0.91573 0.82874 0.90665 0.08374 0.18904 0.14937 1.17458 0.81396 0.77925 0.60932 0.79674 0.96764 0.74799 0.06798 0.17440 0.08692 1.17434 0.81422 0.75332 0.67999 0.69212 0.97780 0.97411 0.05415 0.18530 0.19956 1.17432 0.81427 0.74852 0.69216 0.78940 0.96684 0.89681 0.10967 0.18015 0.17021 1.17436 0.81422 0.74967 0.68340 0.94481 0.97605 0.72302 0.18925 0.20686 0.07394 0.51317 0.25310 0.51285 0.25328 0.50875 0.24073 0.51125 0.23656 0.50806 0.22221 0.49728 0.17304 0.51648 0.20924 0.51375 0.20903 0.51659 0.23242 0.51368 0.22988 0.51705 0.24416 0.51684 0.24320 0.52102 0.26230 0.51744 0.25832 0.51262 0.23944 0.51124 0.22490 0.51764 0.25651 0.51694 0.25709 0.51856 0.25990 0.51755 0.25084 0.51556 0.22900</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4995 -3.6193 -0.2070</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6595</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.6608 -163.8621 -159.5878</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6352 -2.8006 4.4104</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">31.3761 -17.8252 -13.5509 3.6352 -2.8006 4.4104</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">122.4628 -13.9934 14.9590 0.9160 -45.2677 -90.4844 4.6282 8.8796 14.7453 -4.1806</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19583.9852 -2044.6420 -677.5691 502.3301 429.2551 113.4202 -66.5479 115.9922 -57.1919 -3840.8609 -3808.9986 -452.3450 135.3680 96.6869 -35.8662</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.241016"
                                 y3="1.978527"
                                 z3="0.260277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.716486"
                                 y3="-1.764134"
                                 z3="-0.12277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.134986"
                                 y3="0.142203"
                                 z3="0.239766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.018063"
                                 y3="-2.659266"
                                 z3="-0.611994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.974602"
                                 y3="2.25899"
                                 z3="-0.039371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.494596"
                                 y3="-0.159435"
                                 z3="-0.427656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.810497"
                                 y3="-0.316502"
                                 z3="-0.102958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.108489"
                                 y3="-1.613445"
                                 z3="-0.256706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.409719"
                                 y3="-1.279718"
                                 z3="-0.184754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.469311"
                                 y3="0.215899"
                                 z3="0.048918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.081639"
                                 y3="0.764295"
                                 z3="0.087674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.230697"
                                 y3="-0.252067"
                                 z3="-0.146647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.529845"
                                 y3="1.067387"
                                 z3="0.213881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.97054"
                                 y3="0.80733"
                                 z3="0.217141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.924711"
                                 y3="0.98535"
                                 z3="-0.032069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.976077"
                                 y3="-1.452939"
                                 z3="-0.292905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.385119"
                                 y3="-1.425014"
                                 z3="-0.369349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.328547"
                                 y3="1.000313"
                                 z3="-0.096229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.083805"
                                 y3="-0.190099"
                                 z3="-0.298083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.550212"
                                 y3="-0.493704"
                                 z3="0.018933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.837326"
                                 y3="1.924017"
                                 z3="0.429325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.937407"
                                 y3="-0.590942"
                                 z3="0.046758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.775121"
                                 y3="0.526214"
                                 z3="0.259297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.248355"
                                 y3="1.805928"
                                 z3="0.45471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.132757"
                                 y3="-1.327048"
                                 z3="-0.009019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.139032"
                                 y3="-3.023821"
                                 z3="0.282554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.862998"
                                 y3="2.445039"
                                 z3="1.13031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.960057"
                                 y3="0.476245"
                                 z3="-1.686388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.411776"
                                 y3="-2.305603"
                                 z3="0.551192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.382526"
                                 y3="-2.078291"
                                 z3="-1.221712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.895441"
                                 y3="-1.843019"
                                 z3="0.633335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.916732"
                                 y3="-1.566435"
                                 z3="-1.124933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.235599"
                                 y3="2.117228"
                                 z3="0.367952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.379387"
                                 y3="1.919721"
                                 z3="0.105576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.500347"
                                 y3="-2.433108"
                                 z3="-0.366854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.941355"
                                 y3="-1.38101"
                                 z3="-0.15046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.38775"
                                 y3="2.911749"
                                 z3="0.578088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.895644"
                                 y3="2.670673"
                                 z3="0.618199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.599714"
                                 y3="-1.83527"
                                 z3="0.851834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.650994"
                                 y3="-1.528434"
                                 z3="-0.962206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.937614"
                                 y3="-2.265335"
                                 z3="0.240842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.499985"
                                 y3="-3.993466"
                                 z3="-0.093377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.773673"
                                 y3="-3.13625"
                                 z3="1.321865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.65526"
                                 y3="1.675045"
                                 z3="1.1512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.271409"
                                 y3="2.406792"
                                 z3="2.064749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.301642"
                                 y3="3.447081"
                                 z3="1.007112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.600345"
                                 y3="-0.101789"
                                 z3="-2.557614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.059769"
                                 y3="0.448778"
                                 z3="-1.641028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.600295"
                                 y3="1.518844"
                                 z3="-1.744904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H21NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2277999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO6/c1-24-18-10-15(11-19(25-2)20(18)26-3)22-7-6-14(21(22)23)8-13-4-5-16-17(9-13)28-12-27-16/h4-5,8-11H,6-7,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,21,24,9,8,13,20,16,15,25,14,10,12,23,22,17,18,19,11,7,1,4,5,6,3,2/E:(1,2)(10,11)(18,19)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:49O1OOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7s10;s7;s10;s13;s12;s12;s4s16;s5s15;s6s17s18;s14;s14;s2s20;s3s22;s21s23;s2s3;s4;s5;s6;s8;s8;s9;s9;s13;s15;s16;s20;s21;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 7.909556 0.000000 8.574958 2.403683 0.000000 6.714920 11.778805 13.475029 0.000000 4.751345 12.364223 13.282319 4.951669 0.000000 6.644651 13.311675 14.647904 2.909173 2.882694 0.000000 2.392364 7.664953 8.963790 4.842651 4.896629 5.695531 0.000000 3.631404 6.827952 8.442965 5.032284 6.222703 6.551773 1.482738 0.000000 3.679557 5.329191 6.887037 6.588025 7.300900 7.987004 2.421536 1.556119 0.000000 2.465106 5.610958 6.668813 7.126668 6.760624 7.986978 2.346070 2.435027 1.514933 0.000000 1.268171 7.103410 8.078770 6.182011 5.274071 6.660759 1.414344 2.410061 2.452754 1.492607 0.000000 3.016615 9.074084 10.380373 3.712218 3.721012 4.274152 1.422332 2.523733 3.782876 3.734608 2.536690 0.000000 2.917190 5.065453 5.681042 8.458186 7.602682 9.130016 3.629521 3.790662 2.631063 1.370028 2.470122 4.953150 0.000000 4.371587 3.777325 4.217287 9.669526 9.065797 10.529457 4.921766 4.766882 3.327926 2.575701 3.891294 6.301588 1.463982 0.000000 2.876471 10.025995 11.095120 4.242836 2.413351 3.769761 2.483898 3.838659 4.892968 4.461619 3.016844 1.423371 5.460714 6.902050 0.000000 4.422842 9.699050 11.237613 2.393062 4.223363 3.751171 2.453020 2.872305 4.390548 4.760603 3.796129 1.420942 6.076516 7.322872 2.452739 0.000000 5.399454 11.109520 12.632506 1.408145 3.745433 2.460688 3.752024 4.282260 5.799598 6.094415 4.995385 2.463115 7.373530 8.668585 2.838381 1.411390 0.000000 4.218045 11.385764 12.497555 3.759517 1.415941 2.479239 3.756424 4.966525 6.175280 5.852481 4.420324 2.443762 6.865727 8.307243 1.405381 2.808256 2.441313 0.000000 5.335476 11.906099 13.233901 2.489909 2.465136 1.417061 4.279627 5.175074 6.585284 6.574844 5.267019 2.857795 7.733759 9.123677 2.472676 2.457093 1.420654 1.424163 0.000000 5.396854 2.515317 3.647431 9.830544 9.914776 11.058885 5.365021 4.799301 3.243763 3.161706 4.642782 6.787233 2.560643 1.438052 7.620018 7.593576 8.992120 9.004316 9.644011 0.000000 5.081447 4.175944 3.753046 10.918768 9.828825 11.553685 6.099275 6.119261 4.731754 3.795510 4.906958 7.417819 2.470769 1.429451 7.832190 8.542524 9.844154 9.227278 10.169928 2.469055 0.000000 6.694824 1.418479 2.324673 11.168448 11.278363 12.448533 6.755142 6.139256 4.585626 4.540361 6.010687 8.177418 3.793345 2.419248 9.001558 8.961507 10.364524 10.389531 11.033889 1.390878 2.771562 0.000000 7.164872 2.322737 1.413180 12.246862 11.880560 13.305165 7.640877 7.226929 5.678566 5.319039 6.699914 9.048496 4.279872 2.818950 9.715063 9.965332 11.346958 11.119470 11.893608 2.459316 2.395373 1.412437 0.000000 6.494577 3.646638 2.524591 12.165853 11.242959 12.923777 7.392097 7.253116 5.774298 5.052932 6.264830 8.745931 3.798784 2.498415 9.222551 9.811692 11.144004 10.621836 11.531204 2.891695 1.416190 2.451143 1.397618 0.000000 9.006632 1.486542 1.490166 13.231872 13.589093 14.679851 9.000657 8.249940 6.725501 6.839996 8.318868 10.419967 6.097182 4.683029 11.296695 11.113174 12.523444 12.677078 13.268523 3.678298 4.649885 2.316144 2.312952 3.685316 0.000000 7.733730 12.923446 14.620982 1.479759 5.419191 2.972462 5.989280 6.216704 7.761696 8.272681 7.285915 4.810604 9.586038 10.811357 5.148233 3.578143 2.461173 4.428881 3.079062 10.987762 12.040892 12.321318 13.393232 13.296747 14.375257 0.000000 5.708001 13.324067 14.214066 5.459255 1.480546 3.099913 5.888533 7.177010 8.276208 7.739589 6.265038 4.700916 8.554389 10.010716 3.480710 5.055105 4.405726 2.438477 3.096999 10.876870 10.735910 12.232777 12.812596 12.147006 14.539871 5.541057 0.000000 7.154849 13.946757 15.221103 3.841496 3.135742 1.484974 6.399436 7.304435 8.682826 8.610070 7.267445 5.026737 9.696324 11.100045 4.390897 4.640651 3.461168 3.118990 2.427288 11.676267 12.072718 13.057077 13.872394 13.446728 15.292431 4.098935 3.607419 0.000000 4.297390 7.180496 8.895834 4.764028 6.481023 6.524177 2.131528 1.106239 2.216281 3.185708 3.143657 2.830630 4.488203 5.385780 4.181556 2.831109 4.172564 5.166172 5.198508 5.309199 6.742225 6.595956 7.730193 7.827601 8.618610 5.778362 7.253951 7.458246 0.000000 4.321353 7.190434 8.922697 4.711421 6.426282 6.455225 2.130416 1.105629 2.219267 3.210469 3.163896 2.811867 4.520854 5.417222 4.154980 2.824935 4.144158 5.129873 5.149795 5.327477 6.781684 6.615344 7.759430 7.865503 8.633947 6.024467 7.485192 7.071456 1.787656 0.000000 4.394068 4.880614 6.559567 7.072032 8.029726 8.622812 3.192880 2.204680 1.105669 2.182263 3.222687 4.490492 3.008134 3.391696 5.628171 4.974111 6.373817 6.881485 7.232535 3.040715 4.784022 4.271915 5.437320 5.682832 6.291498 8.128352 8.878503 9.443514 2.354566 2.947149 0.000000 4.375093 4.907245 6.591550 7.039088 7.956306 8.556651 3.169313 2.203985 1.105986 2.180556 3.204729 4.459347 3.017507 3.413803 5.580818 4.964346 6.348561 6.830076 7.182304 3.065028 4.809246 4.300032 5.468019 5.712361 6.319932 8.306643 9.038929 9.126070 2.962720 2.357530 1.780016 0.000000 2.482832 5.948456 6.222534 8.740183 7.223088 9.057179 3.927276 4.450041 3.539323 2.074617 2.559009 5.081946 1.101129 2.179128 5.298110 6.351724 7.544865 6.674651 7.703313 3.506596 2.609613 4.597906 4.811486 4.025748 6.839709 9.827112 8.141002 9.564163 5.157868 5.194612 3.983678 3.987450 0.000000 2.144766 9.816203 10.664409 5.333352 2.621307 4.641354 2.739635 4.215624 4.967699 4.209359 2.718820 2.191436 4.983850 6.447592 1.090584 3.448139 3.928838 2.164546 3.453716 7.338356 7.223972 8.687690 9.261237 8.635553 11.002718 6.213281 3.669003 5.126138 4.682247 4.661894 5.719345 5.667811 4.626656 0.000000 4.996038 9.244302 10.959495 2.539711 5.314600 4.596445 2.721260 2.530804 4.080697 4.790438 4.134808 2.208652 6.155774 7.260432 3.460928 1.092025 2.137434 3.899222 3.421998 7.322602 8.570874 8.646407 9.756228 9.756239 10.696463 3.743087 6.111075 5.485847 2.284994 2.311243 4.546597 4.564690 6.608683 4.380063 0.000000 5.380280 2.801590 4.478727 9.061905 9.631003 10.510859 4.869859 4.057900 2.533893 2.949723 4.422267 6.274453 2.849518 2.219192 7.263370 6.919273 8.329466 8.606098 9.104590 1.089363 3.473055 2.155766 3.440296 3.980584 4.194135 10.222550 10.602092 11.164643 4.505212 4.508850 2.239096 2.254569 3.926324 7.135276 6.530641 0.000000 4.732587 5.270493 4.671897 10.996446 9.405370 11.352055 6.156883 6.433539 5.197980 4.008106 4.836802 7.371487 2.643129 2.175529 7.586527 8.604364 9.832008 8.948862 10.004973 3.454875 1.095383 3.866858 3.389977 2.167928 5.686578 12.088485 10.276215 11.825069 7.089212 7.134095 5.368657 5.390765 2.303731 6.855767 8.769624 4.376966 0.000000 7.179073 4.499850 2.841187 13.109464 11.895571 13.725956 8.296258 8.256937 6.807768 5.982900 7.095520 9.613403 4.668427 3.491294 9.985116 10.737093 12.041824 11.370267 12.350336 3.984151 2.197691 3.447159 2.177623 1.092473 4.231504 14.228237 12.770909 14.216438 8.841165 8.883113 6.736147 6.766179 4.699463 9.319491 10.737951 5.072948 2.519774 0.000000 9.646423 2.121664 2.121556 13.720991 14.206310 15.240856 9.579684 8.781279 7.285545 7.462882 8.938639 10.990964 6.758381 5.367999 11.897460 11.638537 13.048581 13.269487 13.829952 4.346492 5.335383 3.047027 3.042507 4.352576 1.103362 14.797546 15.085378 15.933993 9.028761 9.221674 6.707836 6.974391 7.507219 11.627447 11.182753 4.786570 6.352146 4.823066 0.000000 9.636445 2.121916 2.121798 13.720224 14.172264 15.216728 9.577416 8.788260 7.287136 7.459332 8.932676 10.986603 6.752032 5.362210 11.881970 11.646564 13.049997 13.251904 13.815821 4.341626 5.329150 3.043099 3.038511 4.347217 1.103490 14.917456 15.192863 15.755891 9.221071 9.053959 6.948540 6.736335 7.497831 11.606000 11.203807 4.781356 6.345311 4.817825 1.840522 0.000000 7.928125 13.668133 15.263666 2.137097 4.939783 2.253436 6.438766 6.878187 8.416088 8.767539 7.646701 5.134049 10.036958 11.332681 5.171540 4.079050 2.755668 4.193484 2.834370 11.625749 12.499416 12.984892 13.994006 13.801837 15.101619 1.102167 4.912594 3.351265 6.533338 6.718871 8.851851 8.986280 10.167146 6.189542 4.481827 10.921864 12.457119 14.692366 15.555282 15.652318 0.000000 8.658202 13.403205 15.211742 2.060376 6.436064 3.848580 6.774247 6.822199 8.362787 9.013805 8.123229 5.676947 10.355890 11.522845 6.129841 4.348795 3.338527 5.445455 4.063628 11.591712 12.799392 12.895175 14.027842 14.016189 14.873938 1.100828 6.584642 4.767354 6.350641 6.508790 8.696880 8.820188 10.670700 7.210041 4.301931 10.763353 12.910292 14.978651 15.282412 15.374766 1.813741 0.000000 7.609087 12.648073 14.330736 2.130321 5.621397 3.527320 5.883385 6.074959 7.570848 8.081962 7.142980 4.798720 9.372652 10.569860 5.190117 3.642466 2.777880 4.605490 3.432194 10.736074 11.789666 12.052132 13.115447 13.027135 14.086634 1.107382 5.585290 4.848423 5.480316 6.054216 7.807806 8.221525 9.625873 6.209943 3.749779 9.981502 11.848461 13.954466 14.439796 14.692620 1.811591 1.807002 0.000000 6.482930 13.865589 14.897372 4.957370 2.140810 2.425679 6.300828 7.460334 8.692485 8.327833 6.880870 4.997492 9.252782 10.702011 3.974016 5.040448 4.132310 2.724874 2.837016 11.469442 11.517926 12.842499 13.508903 12.923062 15.134204 4.806286 1.104992 3.095469 7.428774 7.685405 9.260641 9.442830 8.936240 4.408661 6.036946 11.105046 11.126813 13.597882 15.656506 15.780057 4.054020 5.805610 4.894373 0.000000 5.361379 12.879887 13.718249 5.735336 2.130085 3.780713 5.658182 6.943140 7.955382 7.368914 5.938160 4.604968 8.128916 9.559580 3.453134 5.071943 4.625266 2.745359 3.515966 10.443298 10.251546 11.776938 12.325385 11.647241 14.068182 5.781051 1.106624 4.544180 6.936394 7.403917 8.454205 8.810788 7.701827 3.526952 6.084087 10.204392 9.785934 12.255583 14.555902 14.781129 5.285040 6.865145 5.615111 1.812476 0.000000 6.280573 14.067873 14.829944 6.446437 2.065847 3.886225 6.749036 8.096993 9.122953 8.470324 6.984911 5.620271 9.180812 10.635321 4.306237 6.062971 5.413411 3.331236 4.051634 11.587450 11.257449 12.923708 13.419852 12.668897 15.237345 6.513371 1.100761 4.063781 8.245712 8.398412 9.763045 9.860153 8.663805 4.304611 7.135422 11.382856 10.711384 13.225824 15.810684 15.881287 5.798563 7.524105 6.611964 1.812710 1.806150 0.000000 7.260116 13.639276 15.000494 3.581863 3.815477 2.133360 6.292358 7.051487 8.436771 8.486123 7.238547 4.992911 9.612935 10.966739 4.590265 4.482168 3.383291 3.526204 2.722714 11.451074 11.993581 12.814728 13.683292 13.334263 15.002029 4.100931 4.542114 1.105690 7.267727 6.659765 9.240802 8.760043 9.568535 5.384753 5.200428 10.888445 11.817456 14.139097 15.673898 15.400779 3.553314 4.607352 4.994166 4.112841 5.424508 5.038945 0.000000 8.190726 15.017982 16.306485 4.468873 3.919238 2.071705 7.450051 8.330183 9.735483 9.680574 8.328895 6.058253 10.768625 12.178246 5.407909 5.592663 4.316401 4.075857 3.326865 12.753641 13.145255 14.136852 14.956310 14.524338 16.371161 4.410027 4.060933 1.100990 8.419278 8.093328 10.465719 10.191075 10.621409 6.122176 6.390301 12.230981 12.881438 15.287423 16.999106 16.841014 3.488134 4.955974 5.182412 3.357516 5.034040 4.369609 1.809191 0.000000 6.683748 13.811080 14.931931 4.609072 2.469724 2.136102 6.291760 7.359994 8.627070 8.368632 6.969643 4.978347 9.348802 10.774898 4.090028 4.906602 3.932615 2.854443 2.704352 11.467138 11.649489 12.839596 13.561117 13.038732 15.105470 4.995913 3.109389 1.104475 7.628645 7.202344 9.441169 9.079816 9.104682 4.626126 5.858884 11.048882 11.316961 13.749594 15.780792 15.572422 4.286838 5.755273 5.635448 2.900834 4.131325 3.373557 1.812994 1.812704 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5273533 0.0528588 0.0487414</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= 291 293 294 294 295 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 22155 NPrTT= 114177 LenC2= 15960 LenP2D= 48949.</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= 322 RedAO= T EigKep= 2.05D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 289 290 291 291 292 MxSgAt= 49 MxSgA2= 49.</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">-1316.76629652450</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.74587330109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020423223412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.02721428497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281340983881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.06952360131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042309316345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16099008953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091466488218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16619034341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005200253877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16725261465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001062271246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16739493817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142323521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16741682493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021886757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16747461063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057785694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16748268829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008077668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16747893034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003757953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16748360075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004670405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16748371311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16748371593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16748371611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16748371616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.16748371615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1317.16748372</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.312376668591e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.961327308953e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.889907201121e+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=      333564 IEndB=      333564 NGot=   402653184 MDV=   402440267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440267 LenY=   402336142</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.96531813e-01 -1.42395684e+00 -8.14516886e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018158526 0.077444696 -0.006895207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000394763 -0.007892893 -0.015144864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014794845 -0.000671090 0.008505179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003388084 -0.012572299 0.000170519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004575176 0.005898534 -0.011250667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010468449 0.001924111 0.003766786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012461288 -0.012576367 0.001798897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009607333 0.001952731 -0.000507205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008664647 -0.009400141 0.000934243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025203986 -0.007552601 -0.003357084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016096942 -0.069689951 0.006054194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015321784 0.000166935 0.001079561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013837635 0.020036811 0.000742787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009322109 -0.000672176 -0.006681712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002720699 0.009253806 -0.000847689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002759274 0.006190207 -0.001444429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017588101 0.004993600 0.002212481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015930213 -0.006146682 -0.000904894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010782396 -0.001060274 0.006990584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004770061 0.000397284 0.001559449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004554635 0.006336058 0.010205872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008214703 0.005697329 0.016656988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012426389 -0.003554575 -0.014183316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001273864 0.004393790 0.007427162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005373742 -0.003079945 -0.002819999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000548985 -0.010711559 0.006829406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003614323 0.009748027 -0.003631987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009258877 0.002644832 0.005278414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000166606 0.001318975 -0.002760799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000702159 0.001785321 0.002534534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000871318 0.000309192 -0.001336368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002040229 -0.000132390 0.001642452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006635477 -0.000469911 0.001716732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002370718 -0.004949413 0.000242776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001255373 -0.003625018 0.000451460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001929936 -0.000733139 -0.003686443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002417683 0.001611386 0.001185203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002806774 0.000543739 0.003009515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006435658 -0.002946506 -0.003377566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005960400 -0.004397650 -0.002580391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007977070 -0.001718585 -0.004163651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007566644 -0.003848541 -0.000383618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004487187 -0.001256931 0.001360101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003524985 -0.000632027 0.002289441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002345326 0.002542564 0.008356024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006809916 0.004548676 0.004393786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001691688 -0.005556671 -0.007547020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006158031 0.000777763 -0.008268214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000665443 0.005330967 -0.005621425</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077444696</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011110882</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">-1317.19875232511</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19878083331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028508207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19878071578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000117530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19887746208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096746295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19889051007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013047989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19888838224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002127823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19889080938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002427132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19889082494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19889082589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19889082606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19889082600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000052</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">-1317.19889083</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.311049251584e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.895249862592e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.857679712323e+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=      333564 IEndB=      333564 NGot=   402653184 MDV=   402440267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440267 LenY=   402336142</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="322">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="322">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="322">-18.823166 -18.820724 -18.781368 -18.777420 -18.773613 -18.731808 -14.047340 -10.027765 -9.996711 -9.981917 -9.980768 -9.961672 -9.956705 -9.953537 -9.953450 -9.950345 -9.937711 -9.933897 -9.933149 -9.931429 -9.925229 -9.923619 -9.923095 -9.920248 -9.918864 -9.913419 -9.902134 -9.891847 -1.039539 -0.964113 -0.956522 -0.948320 -0.945842 -0.936282 -0.877656 -0.800750 -0.777677 -0.747067 -0.717147 -0.699679 -0.684954 -0.678284 -0.671258 -0.642746 -0.636705 -0.617798 -0.613204 -0.601781 -0.578051 -0.573637 -0.565470 -0.536853 -0.516633 -0.493295 -0.480500 -0.472305 -0.471243 -0.469225 -0.459679 -0.449063 -0.445780 -0.442078 -0.431808 -0.422422 -0.413586 -0.412032 -0.409298 -0.399224 -0.396342 -0.392699 -0.383183 -0.378208 -0.373931 -0.371730 -0.370229 -0.368002 -0.366175 -0.357787 -0.350546 -0.349320 -0.340568 -0.337246 -0.327724 -0.327067 -0.326775 -0.318781 -0.315227 -0.302496 -0.299564 -0.294148 -0.287183 -0.252421 -0.247469 -0.245852 -0.221983 -0.218928 -0.216224 -0.201683 -0.194442 -0.190127 -0.178249 -0.089926 -0.046547 -0.032355 -0.028653 -0.004271 0.015914 0.026187 0.041111 0.044300 0.057082 0.057431 0.062499 0.070270 0.071349 0.086503 0.092818 0.095035 0.098275 0.116006 0.119706 0.120979 0.124475 0.125809 0.136731 0.142020 0.144163 0.146442 0.149939 0.154074 0.161200 0.164318 0.169511 0.171448 0.178363 0.179327 0.182570 0.186131 0.188365 0.193408 0.199053 0.206109 0.211726 0.216260 0.217072 0.221941 0.227675 0.229492 0.233468 0.234711 0.236069 0.237187 0.243644 0.246183 0.257283 0.265024 0.269725 0.273552 0.277141 0.279090 0.283973 0.291421 0.292132 0.304249 0.305995 0.309566 0.313984 0.316219 0.317507 0.322219 0.323445 0.330559 0.336197 0.338138 0.343159 0.350971 0.351971 0.354145 0.366137 0.368444 0.370801 0.375597 0.381294 0.385849 0.393602 0.399369 0.407380 0.413315 0.420527 0.421278 0.427406 0.429984 0.433036 0.443446 0.447112 0.454686 0.457836 0.462888 0.477595 0.482132 0.494535 0.497599 0.505009 0.506526 0.517443 0.524720 0.536490 0.548138 0.555709 0.568711 0.576571 0.582061 0.584030 0.600861 0.604016 0.618400 0.627233 0.637219 0.638014 0.658718 0.664254 0.687501 0.722954 0.730168 0.742893 0.743986 0.759196 0.768658 0.780236 0.782062 0.791592 0.802177 0.804847 0.815294 0.821617 0.829309 0.839667 0.861108 0.872409 0.886744 0.896693 0.907531 0.909005 0.921197 0.926765 0.933232 0.939311 0.951712 0.961527 0.963039 0.966328 0.984755 0.986884 1.002112 1.025211 1.035403 1.040090 1.059169 1.065480 1.067383 1.070612 1.082384 1.088109 1.096998 1.115330 1.124678 1.128733 1.133116 1.147725 1.151174 1.162968 1.171434 1.173041 1.175781 1.180475 1.185463 1.198098 1.209906 1.215924 1.232551 1.258916 1.331035 1.366490 1.415277 1.417915 1.464374 1.487977 1.555570 1.707977 1.733979 1.743114 1.749913 1.774798 1.791562 22.261455 22.317191 22.439040 22.461053 22.522881 22.530561 22.532662 22.538631 22.549886 22.570905 22.582821 22.589193 22.597655 22.643830 22.664582 22.673238 22.712435 22.736657 22.772866 22.796715 22.803843 31.537643 41.519988 41.530806 41.545405 41.565486 41.574205 41.585660</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="322">29.116322 29.116405 29.117635 29.117358 29.117457 29.117347 22.045067 15.959667 15.955676 15.953680 15.953297 15.955445 15.955263 15.954258 15.957137 15.957710 15.958497 15.958549 15.958459 15.955239 15.954671 15.953385 15.955884 15.953261 15.954949 15.953349 15.952668 15.952313 2.309259 2.408386 2.816418 2.535299 2.373241 2.647809 2.106871 1.558764 1.570961 1.632352 1.673469 1.694544 1.699271 1.735107 1.702131 1.656834 1.658725 1.657709 1.639907 1.742458 1.597840 1.604617 1.775476 1.677928 1.676987 1.663728 1.580694 1.476381 1.191988 1.489452 1.607439 0.950777 1.560707 1.744859 1.566353 1.595208 1.303487 1.286281 1.492614 1.447559 1.213955 1.252017 1.474675 1.318236 1.310613 1.074986 1.578465 1.193822 1.511860 1.507837 1.819737 1.258285 1.765510 1.375199 2.507403 1.379846 1.936846 1.670629 1.573050 1.291296 1.935858 1.748237 1.691297 2.006376 2.004481 1.599780 1.670722 1.972593 2.150093 2.376970 1.833929 1.857754 1.741430 1.666370 1.541597 1.750122 1.638642 1.894541 2.147023 2.022983 2.407552 1.888802 1.852872 1.896573 1.981446 1.152154 1.538441 1.527749 1.496678 1.669369 1.671537 1.423270 1.440964 1.382016 1.474462 1.461909 1.364396 1.558508 1.516364 1.542840 1.615458 1.379127 1.296921 1.092363 1.665817 1.599775 1.303177 1.548364 1.707805 1.114247 1.938815 1.504137 1.841727 1.912486 2.432083 1.806775 1.714479 1.147049 1.561692 1.357933 1.563984 1.308062 1.589430 1.615530 1.745812 1.423410 1.709636 1.448115 1.598363 1.669309 1.345658 1.407720 1.858053 1.888358 1.969182 1.638110 1.857382 1.382577 1.671737 1.954836 1.944694 1.880995 2.003366 1.448481 1.569757 1.892198 1.890487 1.424438 1.512564 2.282078 2.201363 1.439987 1.827099 1.823925 1.513270 1.841264 2.085887 2.098088 2.031935 2.124823 2.134319 1.745428 2.361591 2.376925 1.963828 1.739852 2.111621 1.767918 2.222755 1.620197 1.510407 2.035242 2.336979 1.590882 2.196694 1.858737 2.093363 2.177583 2.098824 1.872480 1.651062 2.547202 2.454344 2.630003 2.836915 2.557967 2.500950 3.243549 2.130910 2.396688 2.284770 2.555255 2.331255 2.291273 2.250738 2.570412 2.644238 2.520198 2.238751 2.285679 2.417836 2.492279 2.598632 2.682132 2.561703 2.642026 2.684455 2.671825 2.724319 2.800121 2.701993 2.952553 2.905479 2.840422 2.984066 2.870290 2.761921 2.957408 2.926971 2.769898 2.810113 2.588032 2.714596 2.833457 2.738889 2.700502 2.849106 2.885748 2.872139 2.551759 2.917920 2.624743 2.590330 2.737674 2.859610 2.720126 2.725106 2.820411 2.902420 2.824173 2.928553 2.829524 2.906021 2.708518 2.747591 2.722736 2.702109 2.847333 2.720186 2.746935 2.947136 2.998122 3.094850 2.875676 2.874164 2.958871 3.025826 3.002296 3.055233 3.825819 5.314858 5.355695 5.375358 5.351732 5.350737 5.419176 57.408310 57.408100 57.400193 57.399948 57.392083 57.394618 57.403005 57.392912 57.405478 57.409996 57.404186 57.407682 57.403797 57.395239 57.397951 57.384515 57.401860 57.401075 57.386653 57.392468 57.389824 80.071292 105.844544 105.838945 105.843349 105.841403 105.841984 105.840237</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.311049251584D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT28406.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T09:40:03.000+01:00</scalar>
               </property>
               <property>
                  <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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.207507 -0.252304 -0.247828 -0.260807 -0.274598 -0.309223 -0.286904 -0.369020 -0.562086 0.264486 0.046646 0.521035 -0.435334 0.426251 -0.546523 -0.592267 0.268777 0.294731 0.000014 -0.521342 -0.393973 0.191556 0.160259 -0.332942 -0.218773 -0.504902 -0.542347 -0.535566 0.233730 0.233873 0.250519 0.252194 0.269728 0.329672 0.274279 0.277218 0.250986 0.256436 0.238793 0.239959 0.216675 0.224237 0.247940 0.263859 0.225844 0.225966 0.221533 0.231609 0.255438</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-18.73181 -14.04734 -10.02777 -9.99671 -9.98192 -9.98077 -9.96167 -9.95671 -9.95354 -9.95345 -9.95035 -9.93771 -9.93390 -9.93315 -9.93143 -9.92523 -9.92362 -9.92309 -9.92025 -9.91886 -9.91342 -9.90213 -9.89185 -1.03954 -0.96411 -0.95652 -0.94832 -0.94584 -0.93628 -0.87766 -0.80075 -0.77768 -0.74707 -0.71715 -0.69968 -0.68495 -0.67828 -0.67126 -0.64275 -0.63671 -0.61780 -0.61320 -0.60178 -0.57805 -0.57364 -0.56547 -0.53685 -0.51663 -0.49330 -0.48050 -0.47230 -0.47124 -0.46922 -0.45968 -0.44906 -0.44578 -0.44208 -0.43181 -0.42242 -0.41359 -0.41203 -0.40930 -0.39922 -0.39634 -0.39270 -0.38318 -0.37821 -0.37393 -0.37173 -0.37023 -0.36800 -0.36618 -0.35779 -0.35055 -0.34932 -0.34057 -0.33725 -0.32772 -0.32707 -0.32678 -0.31878 -0.31523 -0.30250 -0.29956 -0.29415 -0.28718 -0.25242 -0.24747 -0.24585 -0.22198 -0.21893 -0.21622 -0.20168 -0.19444 -0.19013 -0.17825</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.08993 -0.04655 -0.03235 -0.02865 -0.00427 0.01591 0.02619 0.04111 0.04430 0.05708 0.05743 0.06250 0.07027 0.07135 0.08650 0.09282 0.09504 0.09827 0.11601 0.11971 0.12098 0.12448 0.12581 0.13673 0.14202 0.14416 0.14644 0.14994 0.15407 0.16120 0.16432 0.16951 0.17145 0.17836 0.17933 0.18257 0.18613 0.18837 0.19341 0.19905 0.20611 0.21173 0.21626 0.21707 0.22194 0.22768 0.22949 0.23347 0.23471 0.23607 0.23719 0.24364 0.24618 0.25728 0.26502 0.26972 0.27355 0.27714 0.27909 0.28397 0.29142 0.29213 0.30425 0.30599 0.30957 0.31398 0.31622 0.31751 0.32222 0.32345 0.33056 0.33620 0.33814 0.34316 0.35097 0.35197 0.35415 0.36614 0.36844 0.37080 0.37560 0.38129 0.38585 0.39360 0.39937 0.40738 0.41331 0.42053 0.42128 0.42741 0.42998 0.43304 0.44345 0.44711 0.45469 0.45784 0.46289 0.47759 0.48213 0.49454 0.49760 0.50501 0.50653 0.51744 0.52472 0.53649 0.54814 0.55571 0.56871 0.57657 0.58206 0.58403 0.60086 0.60402 0.61840 0.62723 0.63722 0.63801 0.65872 0.66425 0.68750 0.72295 0.73017 0.74289 0.74399 0.75920 0.76866 0.78024 0.78206 0.79159 0.80218 0.80485 0.81529 0.82162 0.82931 0.83967 0.86111 0.87241 0.88674 0.89669 0.90753 0.90900 0.92120 0.92677 0.93323 0.93931 0.95171 0.96153 0.96304 0.96633 0.98475 0.98688 1.00211 1.02521 1.03540 1.04009 1.05917 1.06548 1.06738 1.07061 1.08238 1.08811 1.09700 1.11533 1.12468 1.12873 1.13312 1.14772 1.15117 1.16297 1.17143 1.17304 1.17578 1.18047 1.18546 1.19810 1.20991 1.21592 1.23255 1.25892 1.33103 1.36649 1.41528 1.41792 1.46437 1.48798 1.55557 1.70798 1.73398 1.74311 1.74991 1.77480 1.79156 22.26146 22.31719 22.43904 22.46105 22.52288 22.53056 22.53266 22.53863 22.54989 22.57090 22.58282 22.58919 22.59765 22.64383 22.66458 22.67324 22.71244 22.73666 22.77287 22.79671 22.80384 31.53764 41.51999 41.53081 41.54540 41.56549 41.57420 41.58566</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">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</array>
                        <array dataType="xsd:string"
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                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="322">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="322">1.13251 0.85920 0.97159 0.86267 1.29659 1.04018 1.04423 0.42969 0.23652 0.38907 1.13241 0.85926 0.95371 0.90886 0.95601 1.12152 1.32892 0.17225 0.36403 0.47155 1.13242 0.85925 0.95486 0.90869 1.07545 1.01061 1.31870 0.31188 0.22073 0.46404 1.13233 0.85942 0.94198 0.90782 1.14220 1.09656 1.18902 0.29893 0.31280 0.41170 1.13234 0.85941 0.94083 0.91879 1.20162 1.09518 1.12767 0.34676 0.32435 0.35432 1.13232 0.85943 0.93742 0.92321 1.01331 1.31037 1.10343 0.26168 0.43620 0.33244 1.15919 0.83099 0.82061 0.73298 0.96653 0.96445 1.14849 0.13018 0.08495 0.42216 1.17430 0.81419 0.72943 0.66423 0.85759 0.81955 0.96091 0.08406 0.08529 0.22042 1.17421 0.81413 0.71827 0.68866 0.87302 0.88535 0.93431 0.12190 0.11686 0.23232 1.17436 0.81384 0.74860 0.43051 0.91188 0.88336 0.79737 -0.01266 -0.17094 0.22064 1.17452 0.81387 0.78752 0.25230 0.89713 0.84399 0.75385 0.16348 0.08165 0.17471 1.17436 0.81407 0.76242 0.30945 0.81174 0.95344 0.81704 -0.10377 -0.23987 0.20481 1.17436 0.81387 0.74845 0.63006 0.91181 0.95471 0.74748 0.00932 0.19372 0.22766 1.17436 0.81393 0.75442 0.42679 0.91337 0.90083 0.78738 -0.12682 -0.38470 0.19852 1.17428 0.81395 0.74316 0.61289 0.91126 0.94497 0.79132 0.11487 0.19358 0.23548 1.17426 0.81399 0.73978 0.59913 0.90653 0.92669 0.82158 0.11286 0.19792 0.28299 1.17442 0.81384 0.76318 0.36985 0.91633 0.80491 0.81698 -0.09554 -0.02413 0.19889 1.17442 0.81383 0.76372 0.36326 0.92324 0.78898 0.82529 -0.14333 -0.03608 0.21830 1.17434 0.81392 0.75567 0.35821 0.75463 0.93362 0.87328 -0.00413 0.06961 0.23499 1.17428 0.81398 0.74360 0.57839 0.90539 0.93460 0.80350 0.06526 0.18106 0.25280 1.17438 0.81404 0.75065 0.56947 0.91071 0.92944 0.76659 0.11372 0.14959 0.24840 1.17438 0.81385 0.76920 0.33811 0.93906 0.77613 0.84926 -0.05312 0.01260 0.20560 1.17439 0.81392 0.77324 0.32792 0.74672 0.96455 0.84948 0.01128 -0.02490 0.20001 1.17432 0.81412 0.74547 0.55426 0.92816 0.91257 0.79621 0.07744 0.10097 0.24303 1.17463 0.81398 0.77794 0.62058 0.76386 0.70912 1.01804 0.05702 0.05893 0.20891 1.17437 0.81431 0.74787 0.69309 0.80905 0.95868 0.85900 0.12475 0.19254 0.15155 1.17438 0.81431 0.74668 0.69485 0.86789 0.97132 0.78666 0.15482 0.20086 0.11534 1.17439 0.81429 0.74701 0.69670 0.93666 0.93018 0.75575 0.18976 0.17851 0.10086 0.51467 0.24870 0.51435 0.24347 0.51089 0.24239 0.51070 0.24157 0.50829 0.22558 0.49899 0.16707 0.51426 0.21325 0.51598 0.21642 0.51447 0.24295 0.51067 0.23454 0.51422 0.24534 0.51419 0.24540 0.50757 0.22778 0.51430 0.25883 0.51295 0.27474 0.50969 0.24201 0.51265 0.26359 0.51419 0.25737 0.51239 0.25793 0.51447 0.26111 0.50924 0.23332</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.262233 -0.268513 -0.256613 -0.292750 -0.301264 -0.309810 -0.260536 -0.409973 -0.559029 0.203025 0.056973 0.496301 -0.411454 0.541917 -0.535753 -0.575730 0.261269 0.308352 0.035849 -0.452847 -0.426990 0.174941 0.163382 -0.346546 -0.203020 -0.525201 -0.527112 -0.524114 0.236622 0.242179 0.246711 0.247733 0.266135 0.333933 0.272489 0.267595 0.242584 0.254792 0.240435 0.240412 0.264647 0.226871 0.212312 0.248301 0.223752 0.228440 0.229674 0.224418 0.257444</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">-4.96974679e-01 -1.34893383e+00 2.47612839e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2632 -3.4286 0.6294</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7077</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.4846 -159.9826 -162.1748</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.8523 4.0179 -0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">28.3961 -13.1019 -15.2942 6.8523 4.0179 -0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.3504 9.0688 10.8505 -18.0000 -41.1667 3.4342 21.3165 4.3397 30.1003 -9.1449</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20181.4035 -2331.1186 -447.2457 1093.0368 381.2062 -2.0696 -130.1675 401.2023 -139.7997 -3930.7073 -3916.9159 -475.4830 -49.7925 205.6684 122.8066</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1317.1988908</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.21E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.033E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">21.1117842,-9.7409349,-11.3708493,5.0945171,2.9872318,-0.0018153</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H21N1O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4969747 -1.3489338 0.2476128</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.24101596"
                        y3="1.97852665"
                        z3="0.2602773">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006855 -0.000028989 -0.000008182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005989 0.000012097 -0.000008920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011861 -0.000009954 -0.000008666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012257 -0.000054867 -0.000070254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000822 -0.000013888 -0.000009873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012422 0.000030458 0.000029576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013007 -0.000007301 -0.000012174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000015513 0.000010526 -0.000002492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008469 -0.000002192 0.000010948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010083 -0.000003463 -0.000005978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002343 0.000033969 0.000021316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006327 -0.000001045 -0.000010909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007524 -0.000001210 0.000003539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002968 0.000009960 -0.000002419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000012663 -0.000009973 0.000023899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000025470 -0.000002115 -0.000012166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000058773 0.000103631 0.000039016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000036765 0.000031582 0.000016766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010539 -0.000079383 -0.000025846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013027 0.000001206 -0.000005115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009702 -0.000015850 0.000007974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008354 -0.000014591 0.000001313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007235 0.000012694 0.000008922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000849 -0.000006277 -0.000003001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007984 0.000011020 0.000000843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000069869 -0.000018372 -0.000061100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007012 0.000000015 0.000029472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003185 -0.000000051 -0.000036707</array>
                     </property>
                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
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               <parameter dictRef="cc:title">
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               <parameter dictRef="cc:program">
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               <parameter dictRef="cc:program.date">
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               <parameter dictRef="cc:version">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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            </parameterList>
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                        x3="-4.38775"
                        y3="2.91175"
                        z3="0.57809"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.89564"
                        y3="2.67067"
                        z3="0.6182"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.59971"
                        y3="-1.83527"
                        z3="0.85183"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.65099"
                        y3="-1.52843"
                        z3="-0.96221"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.93761"
                        y3="-2.26534"
                        z3="0.24084"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.49999"
                        y3="-3.99347"
                        z3="-0.09338"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.77367"
                        y3="-3.13625"
                        z3="1.32187"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.65526"
                        y3="1.67505"
                        z3="1.1512"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.27141"
                        y3="2.40679"
                        z3="2.06475"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.30164"
                        y3="3.44708"
                        z3="1.00711"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.60034"
                        y3="-0.10179"
                        z3="-2.55761"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.05977"
                        y3="0.44878"
                        z3="-1.64103"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.6003"
                        y3="1.51884"
                        z3="-1.7449"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
               </bondArray>
               <formula concise="C21H21NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.2277999999997</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/C21H21NO6/c1-24-18-10-15(11-19(25-2)20(18)26-3)22-7-6-14(21(22)23)8-13-4-5-16-17(9-13)28-12-27-16/h4-5,8-11H,6-7,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,21,24,9,8,13,20,16,15,25,14,10,12,23,22,17,18,19,11,7,1,4,5,6,3,2/E:(1,2)(10,11)(18,19)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:49O1OOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7s10;s7;s10;s13;s12;s12;s4s16;s5s15;s6s17s18;s14;s14;s2s20;s3s22;s21s23;s2s3;s4;s5;s6;s8;s8;s9;s9;s13;s15;s16;s20;s21;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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-4349.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=000264140-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">000264140</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="49">0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000193 0.000052 0.084497 0.024741</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.407725e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2409.3219751264</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">756</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.241016"
                                 y3="1.978527"
                                 z3="0.260277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.716486"
                                 y3="-1.764134"
                                 z3="-0.12277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.134986"
                                 y3="0.142203"
                                 z3="0.239766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.018063"
                                 y3="-2.659266"
                                 z3="-0.611994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.974602"
                                 y3="2.25899"
                                 z3="-0.039371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.494596"
                                 y3="-0.159435"
                                 z3="-0.427656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.810497"
                                 y3="-0.316502"
                                 z3="-0.102958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.108489"
                                 y3="-1.613445"
                                 z3="-0.256706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.409719"
                                 y3="-1.279718"
                                 z3="-0.184754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.469311"
                                 y3="0.215899"
                                 z3="0.048918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.081639"
                                 y3="0.764295"
                                 z3="0.087674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.230697"
                                 y3="-0.252067"
                                 z3="-0.146647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.529845"
                                 y3="1.067387"
                                 z3="0.213881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.97054"
                                 y3="0.80733"
                                 z3="0.217141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.924711"
                                 y3="0.98535"
                                 z3="-0.032069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.976077"
                                 y3="-1.452939"
                                 z3="-0.292905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.385119"
                                 y3="-1.425014"
                                 z3="-0.369349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.328547"
                                 y3="1.000313"
                                 z3="-0.096229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.083805"
                                 y3="-0.190099"
                                 z3="-0.298083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.550212"
                                 y3="-0.493704"
                                 z3="0.018933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.837326"
                                 y3="1.924017"
                                 z3="0.429325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.937407"
                                 y3="-0.590942"
                                 z3="0.046758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.775121"
                                 y3="0.526214"
                                 z3="0.259297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.248355"
                                 y3="1.805928"
                                 z3="0.45471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.132757"
                                 y3="-1.327048"
                                 z3="-0.009019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.139032"
                                 y3="-3.023821"
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                           <atom elementType="C"
                                 id="a27"
                                 x3="5.862998"
                                 y3="2.445039"
                                 z3="1.13031">
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                           <atom elementType="C"
                                 id="a28"
                                 x3="6.960057"
                                 y3="0.476245"
                                 z3="-1.686388">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.411776"
                                 y3="-2.305603"
                                 z3="0.551192">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="0.382526"
                                 y3="-2.078291"
                                 z3="-1.221712">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.895441"
                                 y3="-1.843019"
                                 z3="0.633335">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.916732"
                                 y3="-1.566435"
                                 z3="-1.124933">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.235599"
                                 y3="2.117228"
                                 z3="0.367952">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a34"
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                                 y3="1.919721"
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                           <atom elementType="H"
                                 id="a35"
                                 x3="2.500347"
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                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.941355"
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                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.38775"
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                                 y3="-1.83527"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
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                                 id="a41"
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                                 y3="-2.265335"
                                 z3="0.240842">
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                           <atom elementType="H"
                                 id="a42"
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                                 y3="-3.993466"
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                                 id="a43"
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                                 y3="-3.13625"
                                 z3="1.321865">
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                                 id="a44"
                                 x3="6.65526"
                                 y3="1.675045"
                                 z3="1.1512">
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                                 id="a45"
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                                 y3="2.406792"
                                 z3="2.064749">
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                                 id="a46"
                                 x3="6.301642"
                                 y3="3.447081"
                                 z3="1.007112">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.600345"
                                 y3="-0.101789"
                                 z3="-2.557614">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.059769"
                                 y3="0.448778"
                                 z3="-1.641028">
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                           </atom>
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                                 id="a49"
                                 x3="6.600295"
                                 y3="1.518844"
                                 z3="-1.744904">
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                           </atom>
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                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H21NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2277999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO6/c1-24-18-10-15(11-19(25-2)20(18)26-3)22-7-6-14(21(22)23)8-13-4-5-16-17(9-13)28-12-27-16/h4-5,8-11H,6-7,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,21,24,9,8,13,20,16,15,25,14,10,12,23,22,17,18,19,11,7,1,4,5,6,3,2/E:(1,2)(10,11)(18,19)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:49O1OOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7s10;s7;s10;s13;s12;s12;s4s16;s5s15;s6s17s18;s14;s14;s2s20;s3s22;s21s23;s2s3;s4;s5;s6;s8;s8;s9;s9;s13;s15;s16;s20;s21;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.658202 13.403204 15.211743 2.060375 6.436064 3.848580 6.774248 6.822199 8.362786 9.013805 8.123229 5.676947 10.355891 11.522845 6.129841 4.348795 3.338527 5.445455 4.063628 11.591713 12.799392 12.895175 14.027841 14.016189 14.873938 1.100828 6.584642 4.767354 6.350641 6.508789 8.696879 8.820188 10.670700 7.210041 4.301931 10.763353 12.910292 14.978650 15.282413 15.374765 1.813742 0.000000 7.609087 12.648073 14.330736 2.130322 5.621396 3.527319 5.883385 6.074959 7.570848 8.081962 7.142980 4.798720 9.372652 10.569859 5.190116 3.642466 2.777880 4.605489 3.432194 10.736074 11.789666 12.052132 13.115446 13.027135 14.086634 1.107382 5.585290 4.848424 5.480315 6.054216 7.807806 8.221525 9.625872 6.209942 3.749779 9.981502 11.848460 13.954465 14.439797 14.692620 1.811591 1.807003 0.000000 6.482929 13.865588 14.897372 4.957370 2.140809 2.425678 6.300827 7.460334 8.692484 8.327832 6.880869 4.997492 9.252782 10.702010 3.974016 5.040447 4.132309 2.724874 2.837015 11.469442 11.517926 12.842498 13.508902 12.923061 15.134204 4.806285 1.104992 3.095469 7.428772 7.685404 9.260640 9.442829 8.936240 4.408660 6.036946 11.105046 11.126813 13.597881 15.656505 15.780056 4.054019 5.805609 4.894372 0.000000 5.361379 12.879887 13.718249 5.735336 2.130085 3.780713 5.658182 6.943141 7.955381 7.368914 5.938160 4.604968 8.128916 9.559579 3.453134 5.071943 4.625265 2.745359 3.515965 10.443298 10.251547 11.776937 12.325385 11.647241 14.068182 5.781051 1.106624 4.544180 6.936393 7.403916 8.454205 8.810787 7.701827 3.526952 6.084087 10.204392 9.785934 12.255583 14.555903 14.781129 5.285040 6.865145 5.615110 1.812476 0.000000 6.280573 14.067873 14.829945 6.446437 2.065847 3.886225 6.749036 8.096993 9.122952 8.470324 6.984911 5.620271 9.180813 10.635321 4.306237 6.062971 5.413411 3.331237 4.051634 11.587451 11.257450 12.923708 13.419852 12.668897 15.237346 6.513371 1.100761 4.063781 8.245711 8.398412 9.763044 9.860154 8.663805 4.304611 7.135422 11.382857 10.711384 13.225824 15.810685 15.881287 5.798562 7.524105 6.611964 1.812710 1.806150 0.000000 7.260116 13.639276 15.000495 3.581863 3.815477 2.133360 6.292359 7.051487 8.436771 8.486123 7.238547 4.992912 9.612935 10.966739 4.590265 4.482168 3.383290 3.526203 2.722714 11.451075 11.993582 12.814728 13.683291 13.334263 15.002030 4.100931 4.542114 1.105690 7.267727 6.659765 9.240802 8.760044 9.568536 5.384753 5.200429 10.888445 11.817456 14.139097 15.673898 15.400779 3.553314 4.607351 4.994166 4.112840 5.424508 5.038946 0.000000 8.190726 15.017983 16.306485 4.468873 3.919238 2.071705 7.450051 8.330184 9.735483 9.680574 8.328895 6.058254 10.768625 12.178246 5.407909 5.592664 4.316401 4.075857 3.326864 12.753641 13.145256 14.136852 14.956309 14.524338 16.371161 4.410027 4.060933 1.100990 8.419278 8.093328 10.465719 10.191075 10.621409 6.122176 6.390302 12.230981 12.881437 15.287423 16.999106 16.841014 3.488134 4.955974 5.182412 3.357516 5.034039 4.369608 1.809191 0.000000 6.683748 13.811080 14.931931 4.609072 2.469724 2.136103 6.291760 7.359994 8.627070 8.368632 6.969643 4.978347 9.348803 10.774898 4.090029 4.906603 3.932614 2.854443 2.704352 11.467139 11.649490 12.839596 13.561117 13.038732 15.105470 4.995914 3.109389 1.104475 7.628645 7.202344 9.441169 9.079816 9.104683 4.626126 5.858884 11.048882 11.316961 13.749594 15.780792 15.572422 4.286838 5.755273 5.635448 2.900834 4.131325 3.373557 1.812994 1.812704 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H21NO6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.126547"
                                 y3="-2.036873"
                                 z3="-0.041261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.775188"
                                 y3="1.824781"
                                 z3="0.080211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.224656"
                                 y3="-0.091527"
                                 z3="0.013138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.977767"
                                 y3="2.604634"
                                 z3="0.069331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.864461"
                                 y3="-2.345254"
                                 z3="0.138622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.421482"
                                 y3="0.080663"
                                 z3="0.161769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.731539"
                                 y3="0.277292"
                                 z3="0.003789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.048492"
                                 y3="1.593311"
                                 z3="0.01135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.474625"
                                 y3="1.275222"
                                 z3="0.032331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.557451"
                                 y3="-0.237007"
                                 z3="-0.004105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.177592"
                                 y3="-0.805959"
                                 z3="-0.016615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.151668"
                                 y3="0.198364"
                                 z3="0.009411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.631651"
                                 y3="-1.087128"
                                 z3="-0.023239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.068884"
                                 y3="-0.808722"
                                 z3="-0.013402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.828667"
                                 y3="-1.053471"
                                 z3="0.033239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.913858"
                                 y3="1.397098"
                                 z3="-0.024923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.324324"
                                 y3="1.358752"
                                 z3="0.008807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.233646"
                                 y3="-1.08047"
                                 z3="0.053288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.00749"
                                 y3="0.114909"
                                 z3="0.075087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.628118"
                                 y3="0.515299"
                                 z3="0.033732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.953781"
                                 y3="-1.930705"
                                 z3="-0.05135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.014387"
                                 y3="0.628316"
                                 z3="0.038526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.870248"
                                 y3="-0.4946"
                                 z3="-0.000656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.363573"
                                 y3="-1.796351"
                                 z3="-0.04606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.198912"
                                 y3="1.397339"
                                 z3="0.069817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.071353"
                                 y3="2.834605"
                                 z3="-0.900655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.710623"
                                 y3="-2.693291"
                                 z3="-1.025377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.92293"
                                 y3="-0.394329"
                                 z3="1.476335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.331215"
                                 y3="2.171178"
                                 z3="-0.888596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.359929"
                                 y3="2.174523"
                                 z3="0.898827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.982081"
                                 y3="1.735486"
                                 z3="-0.83551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.946415"
                                 y3="1.687973"
                                 z3="0.943515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.353589"
                                 y3="-2.152237"
                                 z3="-0.049837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.269431"
                                 y3="-1.989753"
                                 z3="0.035199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.450987"
                                 y3="2.385446"
                                 z3="-0.062854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.004792"
                                 y3="1.408077"
                                 z3="0.06726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.519669"
                                 y3="-2.935806"
                                 z3="-0.085742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.024875"
                                 y3="-2.66544"
                                 z3="-0.075406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.689634"
                                 y3="1.797208"
                                 z3="-0.833899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.682352"
                                 y3="1.727318"
                                 z3="1.00528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.863076"
                                 y3="2.076268"
                                 z3="-0.787191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.454797"
                                 y3="3.839233"
                                 z3="-0.665037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.672042"
                                 y3="2.817559"
                                 z3="-1.933396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.509566"
                                 y3="-1.944008"
                                 z3="-1.171222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.08803"
                                 y3="-2.767096"
                                 z3="-1.937269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.142909"
                                 y3="-3.677399"
                                 z3="-0.788028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.598988"
                                 y3="0.29626"
                                 z3="2.276772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.020687"
                                 y3="-0.388935"
                                 z3="1.392209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.554699"
                                 y3="-1.415365"
                                 z3="1.680679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H21NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2277999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO6/c1-24-18-10-15(11-19(25-2)20(18)26-3)22-7-6-14(21(22)23)8-13-4-5-16-17(9-13)28-12-27-16/h4-5,8-11H,6-7,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,21,24,9,8,13,20,16,15,25,14,10,12,23,22,17,18,19,11,7,1,4,5,6,3,2/E:(1,2)(10,11)(18,19)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:49O1OOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7s10;s7;s10;s13;s12;s12;s4s16;s5s15;s6s17s18;s14;s14;s2s20;s3s22;s21s23;s2s3;s4;s5;s6;s8;s8;s9;s9;s13;s15;s16;s20;s21;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5273533 0.0528588 0.0487414</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= 22155 NPrTT= 114177 LenC2= 15960 LenP2D= 48949.</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= 322 RedAO= T EigKep= 2.05D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 290 291 291 291 292 MxSgAt= 49 MxSgA2= 49.</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">-1316.82046027433</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.74343350684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.077026767494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.05154265253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308109145693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.12117833321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069635680684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19071034958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069532016365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19739433415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006683984574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19845582375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001061489599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19860586547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150041718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19863157517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025709701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19882790067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196325499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19884119801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013297335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19883153970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009658309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19884294430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011404603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19884338454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000440235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19884339072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19884339108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19884339108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.19884339109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1317.19884339</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.311049596067e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.895250748026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.857680333441e+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=      334096 IEndB=      334096 NGot=   939524096 MDV=   939310647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939310647 LenY=   939206522</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523280 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= 590000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 1.73D+03 3.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 4.31D+02 4.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 1.64D+00 1.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 1.83D-03 3.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 3.14D-07 4.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 2.62D-11 3.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 3.87D-15 4.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 721 with 150 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 322.67 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">573.687 11.584 262.831 2.025 1.227 131.482</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">938.638 53.013 563.569 3.754 3.589 209.200</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">PT7173.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 01:39:08 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.262235 -0.268552 -0.256665 -0.292764 -0.301277 -0.309781 -0.260581 -0.409921 -0.559094 0.203155 0.056919 0.496361 -0.411600 0.541998 -0.535816 -0.575764 0.261506 0.308287 0.035735 -0.452781 -0.427052 0.175033 0.163331 -0.346495 -0.202975 -0.525234 -0.527077 -0.524097 0.236630 0.242201 0.246704 0.247716 0.266165 0.333891 0.272502 0.267553 0.242615 0.254787 0.240426 0.240401 0.264687 0.226873 0.212288 0.248296 0.223742 0.228447 0.229671 0.224415 0.257424</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O O N 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="28">-0.262235 -0.268552 -0.256665 -0.292764 -0.301277 -0.309781 -0.260581 0.068910 -0.064674 0.203155 0.056919 0.496361 -0.145435 0.541998 -0.201925 -0.303262 0.261506 0.308287 0.035735 -0.185228 -0.184436 0.175033 0.163331 -0.091707 0.277852 0.178614 0.173409 0.187412</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">-4.91449716e-01 1.31292262e+00 -4.03755520e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.73686625e+02 1.15840956e+01 2.62830829e+02 2.02458825e+00 1.22736320e+00 1.31482248e+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">-35.9927 -9.9351 -4.6234 -3.3172 -0.0004 0.0005 0.0011 9.8510 16.5687</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">-35.9889 9.3672 16.3621 40.9601 47.1221 58.3805 70.5855 79.6985 82.9881 90.6614 106.1224 123.8987 142.1682 147.8943 161.8967 167.2185 170.5849 183.8251 199.8383 214.1752 227.1756 232.8632 245.3938 276.1421 290.1909 303.3739 317.2815 329.8800 342.8234 371.3229 408.2080 414.9525 447.2433 467.3706 478.4759 506.8638 518.5503 568.4494 598.1064 613.1495 622.3499 641.3600 645.0267 661.8989 678.7090 682.7160 695.7200 725.9493 731.7328 759.2703 759.9381 790.6082 801.3649 817.2324 840.1790 841.7407 857.5449 870.2426 876.4901 902.5034 921.3132 932.4489 933.7837 941.5146 968.8952 977.4098 995.9512 1019.6527 1036.9398 1044.9769 1049.8832 1064.3099 1065.1393 1111.1690 1112.9281 1115.0080 1119.9248 1122.1659 1134.4174 1144.4238 1151.9584 1159.4776 1164.1585 1190.8537 1191.9898 1203.8480 1209.6315 1228.5285 1232.7592 1262.5862 1271.3093 1294.9212 1329.3248 1351.7401 1357.3642 1368.5147 1378.3310 1403.8293 1405.4968 1419.4323 1435.9356 1440.4305 1451.4636 1454.3752 1458.2799 1460.3281 1465.7898 1467.9644 1477.5030 1480.2496 1484.1024 1487.0341 1488.4680 1498.4687 1558.9513 1597.1415 1598.8986 1607.4120 1623.6784 1662.0536 2971.6658 2972.7327 2976.5017 2981.4435 2992.7993 3015.4452 3026.9413 3049.7069 3069.1466 3077.2971 3080.2927 3086.6061 3094.2374 3119.2740 3119.4195 3124.7902 3146.3267 3180.0286 3184.5035 3196.3013 3214.6415</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">2.3079 4.8268 6.0152 5.8012 4.6045 4.3476 3.0245 4.5282 3.2454 2.9948 4.5484 2.4626 1.8727 1.5145 1.2854 2.8399 1.2072 4.1928 5.9122 3.5762 5.5668 5.9866 4.9696 6.5979 7.4393 5.7376 5.1198 4.9822 6.3578 5.7718 3.0473 4.9322 5.5243 3.1175 6.9420 6.5468 5.6536 7.0788 5.9716 3.6445 6.0704 4.2933 5.2843 5.0062 8.0036 6.6159 5.1010 3.5188 5.8495 6.2995 4.3165 6.1174 6.2497 1.3680 9.8198 1.6372 1.5780 4.6437 1.5171 5.7043 1.4901 4.9312 1.3391 8.1562 1.4649 5.5274 4.4868 2.9517 6.0046 1.6136 2.6507 3.4815 1.4572 1.2401 1.2453 1.2419 1.0365 4.2499 1.5510 1.8907 1.4133 1.4705 2.4522 1.6446 1.3350 1.9670 1.9537 1.4383 1.3485 1.9392 2.1840 1.7918 2.3993 5.7994 2.3931 1.5673 2.7330 2.0359 2.0393 1.2631 1.2791 1.6188 3.2894 1.1511 1.0582 1.1070 1.2320 2.1454 1.0721 1.8953 1.0550 1.0565 1.4891 1.1084 7.5303 9.6359 8.4768 6.9076 8.3100 8.9267 1.0314 1.0334 1.0297 1.0579 1.0608 1.0534 1.1050 1.1045 1.1035 1.1050 1.0984 1.0877 1.1190 1.1028 1.1033 1.1046 1.0898 1.0908 1.0958 1.0928 1.0913</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="49">15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">383.13689</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -8.8E-4 -7.2E-4 8.8E-4 1.0 -6.4E-4 7.2E-4 6.4E-4 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02531 0.00254 0.00234</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.52735 0.05286 0.04874</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">996136.9</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="140">13.48 23.54 58.93 67.80 84.00 101.56 114.67 119.40 130.44 152.69 178.26 204.55 212.79 232.93 240.59 245.43 264.48 287.52 308.15 326.85 335.04 353.07 397.31 417.52 436.49 456.50 474.62 493.25 534.25 587.32 597.02 643.48 672.44 688.42 729.26 746.08 817.87 860.54 882.18 895.42 922.77 928.05 952.32 976.51 982.27 1000.98 1044.48 1052.80 1092.42 1093.38 1137.51 1152.98 1175.81 1208.83 1211.08 1233.81 1252.08 1261.07 1298.50 1325.56 1341.58 1343.50 1354.63 1394.02 1406.27 1432.95 1467.05 1491.92 1503.49 1510.55 1531.30 1532.50 1598.72 1601.25 1604.25 1611.32 1614.54 1632.17 1646.57 1657.41 1668.23 1674.96 1713.37 1715.01 1732.07 1740.39 1767.58 1773.66 1816.58 1829.13 1863.10 1912.60 1944.85 1952.94 1968.98 1983.11 2019.79 2022.19 2042.24 2065.99 2072.46 2088.33 2092.52 2098.14 2101.08 2108.94 2112.07 2125.79 2129.75 2135.29 2139.51 2141.57 2155.96 2242.98 2297.93 2300.46 2312.70 2336.11 2391.32 4275.56 4277.09 4282.52 4289.63 4305.97 4338.55 4355.09 4387.84 4415.81 4427.54 4431.85 4440.93 4451.91 4487.93 4488.14 4495.87 4526.86 4575.35 4581.78 4598.76 4625.15</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.379409</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.405416</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.406360</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.320517</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1316.819435</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1316.793428</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1316.792484</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1316.878327</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">254.402</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">98.036</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">180.672</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.722</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">36.713</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">252.625</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">92.074</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">100.237</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">8.141</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.033</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.212</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.935</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.511</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.137</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.898</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.819</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.956</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.646</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.339</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.039</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.774</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.905</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.699</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.528</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.883</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.467</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.879</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.429</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.862</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.289</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.840</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.135</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.819</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.008</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.901</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.791</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.857</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.763</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.718</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.557</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.473</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.398</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.324</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.261</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.590</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.199</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.743</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.531</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.074</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.452</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.933</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.438</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.909</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.367</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.804</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.825</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.322</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.745</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.835</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.298</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.714</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.862</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.235</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.641</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.209</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.613</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.100</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.507</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.956</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.036</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.453</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">39</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.004</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.428</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.122540e+28</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">27.088278</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">62.373066</scalar>
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                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.176556e+12</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">11.246882</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">25.896902</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.294772e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.469486</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.501713</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.235456e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.371910</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.974451</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2491 3.3371 -1.0262</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7081</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.7512 -160.0530 -161.8254</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.1573 -4.3802 -0.0458</array>
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                  <bond atomRefs2="a28 a48" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H21NO6/c1-24-18-10-15(11-19(25-2)20(18)26-3)22-7-6-14(21(22)23)8-13-4-5-16-17(9-13)28-12-27-16/h4-5,8-11H,6-7,12H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
