<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222607</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="-0.05539"
                        y3="-0.77187"
                        z3="-0.00004"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.79309"
                        y3="-0.19487"
                        z3="-2.03756"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.38104"
                        y3="-2.57841"
                        z3="1.5791"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.3651"
                        y3="-2.64905"
                        z3="-0.41228"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.6158"
                        y3="3.85037"
                        z3="-0.63771"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.04794"
                        y3="2.35845"
                        z3="-0.63416"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.18827"
                        y3="2.72858"
                        z3="-0.43296"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.31225"
                        y3="-1.47179"
                        z3="0.45367"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.19938"
                        y3="-1.50352"
                        z3="-0.61666"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6906"
                        y3="-2.9098"
                        z3="-0.94159"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.18381"
                        y3="-0.24015"
                        z3="0.31657"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.75618"
                        y3="-1.56642"
                        z3="1.87807"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.61911"
                        y3="-3.62806"
                        z3="-1.91308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.57964"
                        y3="-0.38021"
                        z3="0.28915"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.6172"
                        y3="1.03944"
                        z3="0.23235"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.85892"
                        y3="-0.21046"
                        z3="-0.83566"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.98305"
                        y3="0.36175"
                        z3="0.00211"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.39589"
                        y3="0.74878"
                        z3="0.17345"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.43549"
                        y3="2.16484"
                        z3="0.11173"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.82674"
                        y3="2.0226"
                        z3="0.08279"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.91906"
                        y3="-0.49294"
                        z3="0.60928"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.14738"
                        y3="1.74782"
                        z3="0.15026"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.99129"
                        y3="0.03623"
                        z3="1.34908"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.23296"
                        y3="2.27812"
                        z3="0.86934"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.14999"
                        y3="1.41803"
                        z3="1.4717"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.81722"
                        y3="-1.97107"
                        z3="0.47751"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.9476"
                        y3="-2.38143"
                        z3="0.2692"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.48723"
                        y3="-0.94239"
                        z3="-1.53469"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.3323"
                        y3="-2.83837"
                        z3="-1.38097"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.55935"
                        y3="-3.50172"
                        z3="-0.0156"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.18721"
                        y3="-2.48991"
                        z3="2.02534"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.56326"
                        y3="-1.53886"
                        z3="2.61866"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.08013"
                        y3="-0.72746"
                        z3="2.09443"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.24016"
                        y3="-4.63127"
                        z3="-2.14485"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.63098"
                        y3="-3.74515"
                        z3="-1.50933"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.70208"
                        y3="-3.08907"
                        z3="-2.86613"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.03337"
                        y3="-1.36619"
                        z3="0.35858"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.53039"
                        y3="1.15484"
                        z3="0.25385"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.4779"
                        y3="0.63415"
                        z3="0.15196"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.98452"
                        y3="3.15361"
                        z3="0.03478"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.46285"
                        y3="2.89956"
                        z3="-0.01215"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.70061"
                        y3="-0.64808"
                        z3="1.83135"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.34988"
                        y3="3.36754"
                        z3="0.94776"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.99052"
                        y3="1.82509"
                        z3="2.03861"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.3368"
                        y3="-3.57416"
                        z3="1.52402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <formula concise="C19H19NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">338.20639999999975</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/C19H19NO6/c1-3-16(12(2)13-8-5-4-6-9-13)26-19(23)17-14(18(21)22)10-7-11-15(17)20(24)25/h4-12,16,21H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,20,18,19,25,14,15,23,24,8,11,21,22,9,17,26,16,7,3,4,2,5,6,1/E:(5,6)(8,9)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:45OO1OO1O1O1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s1s8;s9;s8;s8;s10;s11;s11;s1s2;s16;s14;s15;s18s19;s17;s7s17;s21;s22;s23s24;s3s4s21;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s20;s23;s24;s25;s3;/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-31173.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=000222607.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">000222607</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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 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="45">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 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="45">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 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="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">9 16 16 26 45 26 7 7 22 9 11 12 27 10 28 13 29 30 14 15 31 32 33 34 35 36 18 37 19 38 17 21 22 20 39 20 40 41 23 26 24 25 42 25 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4914 1.3599 1.2038 1.3785 0.9983 1.2066 1.2178 1.2157 1.4906 1.5444 1.515 1.532 1.1248 1.5304 1.1138 1.5237 1.1156 1.1068 1.4031 1.402 1.0946 1.0957 1.099 1.0972 1.0957 1.098 1.398 1.0876 1.3967 1.0931 1.5143 1.4054 1.4036 1.3981 1.0883 1.3988 1.0895 1.0875 1.4061 1.4875 1.406 1.3963 1.0973 1.3941 1.0985 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">9 26 5 5 6 9 9 9 11 11 12 1 1 1 8 8 10 9 9 9 13 13 29 8 8 14 8 8 8 31 31 32 10 10 10 34 34 35 11 11 18 11 11 19 1 1 2 16 16 21 14 14 20 15 15 20 18 18 19 17 17 23 7 7 17 21 21 25 22 22 25 23 23 24 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">16 45 6 22 22 11 12 27 12 27 27 8 10 28 10 28 28 13 29 30 29 30 30 14 15 15 31 32 33 32 33 33 34 35 36 35 36 36 18 37 37 19 38 38 2 17 17 21 22 22 20 39 39 20 40 40 19 41 41 23 26 26 17 24 24 25 42 42 25 43 43 24 44 44 4 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">117.6576 112.1637 125.5866 116.4853 117.904 111.6246 112.4292 106.0673 110.0685 108.5218 107.9118 104.8404 106.4736 106.97 113.9278 112.0032 111.9545 111.4652 109.2459 110.6844 109.7435 110.7058 104.7751 119.5315 120.9926 119.4716 111.46 111.07 111.0499 108.2489 107.3259 107.5087 110.8075 112.2204 111.5949 107.4027 106.9523 107.6078 120.1233 120.2831 119.5936 120.2547 119.8014 119.9424 125.5965 108.37 126.0211 120.2401 121.2294 118.4869 120.2302 119.8076 119.962 120.1703 119.6614 120.1674 119.7481 120.1481 120.1036 120.418 121.3616 118.2165 122.2157 116.6633 121.1203 120.3531 119.3084 120.3382 119.7475 119.5224 120.73 119.8572 120.1151 120.0278 119.671 109.8169 130.4933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">16 16 16 9 9 45 45 5 5 6 6 11 11 11 12 12 12 27 27 27 9 9 12 12 27 27 9 9 9 11 11 11 27 27 27 1 1 1 8 8 8 28 28 28 9 9 9 29 29 29 30 30 30 8 8 15 15 8 8 14 14 11 11 37 37 11 11 38 38 1 1 2 2 16 16 22 22 16 16 21 21 14 14 39 39 15 15 40 40 17 17 26 26 17 17 23 23 7 7 17 17 21 21 42 42 22 22 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">9 9 9 16 16 26 26 22 22 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">8 10 28 2 17 4 21 17 24 17 24 1 10 28 1 10 28 1 10 28 14 15 14 15 14 15 31 32 33 31 32 33 31 32 33 13 29 30 13 29 30 13 29 30 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 21 22 21 22 23 26 23 26 7 24 7 24 19 41 19 41 18 41 18 41 25 42 25 42 3 4 3 4 25 43 25 43 24 44 24 44 23 44 23 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-156.1292 82.8135 -37.0453 3.8745 -174.9067 -1.046 -179.6317 -156.6485 23.6613 25.0343 -154.6559 89.0737 -154.9172 -26.5675 -35.1873 80.8218 -150.8285 -152.906 -36.897 91.4527 129.9728 -50.7795 -104.4511 74.7966 13.4347 -167.3176 -59.3755 179.8254 60.2391 175.5074 54.7083 -64.878 57.2452 -63.5538 176.8598 -164.1476 -42.6974 72.1721 80.8018 -157.748 -42.8785 -47.5728 73.8774 -171.2531 179.5345 -60.4087 60.464 58.3739 178.4307 -60.6966 -56.7974 63.2595 -175.8679 179.5065 -0.437 0.2473 -179.6962 -179.7392 0.7125 -0.491 179.9606 0.0802 179.9558 -179.976 -0.1004 0.4081 -179.2569 179.9558 0.2908 73.8932 -108.5466 -104.8815 72.6787 177.7625 -1.5052 0.1361 -179.1316 3.7582 -176.5652 -178.6399 1.0367 -0.166 179.6963 179.9586 -0.1791 -0.0777 -179.94 179.5856 -0.2768 -0.9901 178.8479 178.3003 -1.8618 -151.9731 29.6429 28.7436 -149.6405 178.3321 -1.8199 -1.3617 178.4863 0.6701 -179.3529 -179.1662 0.8109 0.4909 -179.4862 -179.3552 0.6677</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">242</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 18915 NPrTT= 97623 LenC2= 16351 LenP2D= 50761.</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= 298 RedAO= T EigKep= 4.88D-04 NBF= 298</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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 20 out of a maximum of 242</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="129">0.00111 0.00298 0.00386 0.00447 0.00467 0.00519 0.00619 0.01278 0.01428 0.01461 0.01565 0.01667 0.01854 0.01980 0.02047 0.02057 0.02072 0.02083 0.02099 0.02106 0.02108 0.02112 0.02115 0.02115 0.02122 0.02132 0.02154 0.03402 0.03621 0.03857 0.04149 0.04829 0.04891 0.04991 0.05031 0.05435 0.05523 0.05654 0.05660 0.05925 0.06124 0.06588 0.08228 0.08544 0.10559 0.12093 0.15299 0.15706 0.15879 0.15990 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16010 0.16022 0.16028 0.16066 0.16160 0.17255 0.18624 0.19904 0.21194 0.21969 0.22004 0.22037 0.22236 0.22651 0.23239 0.23546 0.24122 0.24578 0.24864 0.24974 0.25021 0.25427 0.25568 0.26415 0.27561 0.28006 0.29232 0.29702 0.29910 0.30450 0.30862 0.31131 0.31434 0.32166 0.32289 0.32514 0.33031 0.33793 0.33859 0.33911 0.33979 0.34016 0.34152 0.34175 0.34238 0.34297 0.34524 0.34707 0.34897 0.35025 0.35100 0.35130 0.38269 0.40103 0.41613 0.41816 0.43361 0.44135 0.44798 0.45540 0.45854 0.45943 0.46017 0.46164 0.47207 0.48141 0.49346 0.55986 0.64256 0.69139 0.96797 1.00163 1.02130</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.32952685D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00176322 0.00000108 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000065 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="232">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 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 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="232">2.87455 2.59627 2.36241 2.65087 1.87945 2.36255 2.43589 2.43466 2.81588 2.93389 2.89504 2.94026 2.09616 2.91809 2.09256 2.92013 2.08132 2.09112 2.68235 2.67989 2.08900 2.08679 2.08234 2.08762 2.09004 2.08965 2.66949 2.07541 2.67109 2.06667 2.88327 2.69808 2.68076 2.67270 2.07158 2.67147 2.07111 2.07104 2.68212 2.82353 2.66773 2.66081 2.06441 2.65738 2.06543 2.06671 2.05109 1.90040 2.16349 2.05531 2.06429 2.00482 1.96287 1.82447 1.92964 1.86541 1.86536 1.86510 1.91492 1.85067 1.97835 1.94001 1.90989 1.94710 1.90397 1.91364 1.90455 1.93003 1.86242 2.08081 2.13521 2.06665 1.94415 1.91636 1.93038 1.89255 1.88810 1.89100 1.92544 1.96317 1.93406 1.87647 1.87967 1.88199 2.11347 2.08321 2.08649 2.10591 2.09567 2.08157 2.21289 1.93262 2.13761 2.11962 2.12475 2.03519 2.09449 2.09279 2.09588 2.10214 2.08483 2.09621 2.08369 2.09935 2.10012 2.10740 2.10034 2.07516 2.10910 2.02695 2.14694 2.10965 2.06440 2.10910 2.08134 2.07144 2.13039 2.08554 2.10084 2.09681 2.12281 1.95332 2.20699 -2.87796 1.25374 -0.80709 0.01953 -3.11076 0.00605 -3.12334 -2.89355 0.26904 0.26235 -2.85825 1.52479 -2.64677 -0.48695 -0.70272 1.40890 -2.71447 -2.71994 -0.60832 1.55150 2.49686 -0.67976 -1.54211 1.56446 0.48189 -2.69473 -0.89251 -2.98921 1.20796 3.12394 1.02724 -1.05878 1.09990 -0.99680 -3.08282 -2.84576 -0.74038 1.29333 1.35413 -2.82368 -0.78997 -0.82207 1.28331 -2.96616 -3.14035 -1.04534 1.06276 1.03779 3.13281 -1.04228 -1.00565 1.08936 -3.08573 3.10606 -0.04137 -0.00189 3.13387 -3.11058 0.04005 -0.00374 -3.13630 0.00357 3.13723 -3.13217 0.00149 0.00773 -3.12928 3.14035 0.00335 1.41480 -1.82129 -1.71606 1.33103 3.07532 -0.04045 0.02360 -3.09217 0.10736 -3.05670 -3.12440 -0.00527 0.00037 3.13500 -3.13327 0.00136 -0.00597 -3.14060 3.13100 -0.00362 -0.02478 3.12569 3.09136 -0.04136 -2.99233 0.16218 0.17461 -2.95407 3.10765 -0.02857 -0.01245 3.13452 0.00637 -3.13485 3.13886 -0.00236 0.01184 -3.13013 -3.13532 0.00590</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000064 0.000017 0.007340 0.001763</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">-2.659150e-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">9 16 16 26 45 26 7 7 22 9 11 12 27 10 28 13 29 30 14 15 31 32 33 34 35 36 18 37 19 38 17 21 22 20 39 20 40 41 23 26 24 25 42 25 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.5211 1.3738 1.2502 1.4028 0.9946 1.2502 1.289 1.2883 1.4903 1.5526 1.5319 1.5559 1.1093 1.5442 1.1073 1.5453 1.1014 1.1066 1.4194 1.4181 1.1055 1.1043 1.1019 1.1047 1.106 1.1058 1.4126 1.0983 1.4135 1.0936 1.5257 1.4278 1.4185 1.4143 1.0962 1.4137 1.096 1.0959 1.4193 1.4941 1.4116 1.408 1.0924 1.4063 1.093 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">9 26 5 5 6 9 9 9 11 11 12 1 1 1 8 8 10 9 9 9 13 13 29 8 8 14 8 8 8 31 31 32 10 10 10 34 34 35 11 11 18 11 11 19 1 1 2 16 16 21 14 14 20 15 15 20 18 18 19 17 17 23 7 7 17 21 21 25 22 22 25 23 23 24 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">16 45 6 22 22 11 12 27 12 27 27 8 10 28 10 28 28 13 29 30 29 30 30 14 15 15 31 32 33 32 33 33 34 35 36 35 36 36 18 37 37 19 38 38 2 17 17 21 22 22 20 39 39 20 40 40 19 41 41 23 26 26 17 24 24 25 42 42 25 43 43 24 44 44 4 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">117.5157 108.8747 123.9618 117.7562 118.2763 114.8675 112.4689 104.5429 110.5609 106.8764 106.8664 106.8708 109.7081 106.0311 113.3619 111.1568 109.4201 111.5584 109.0824 109.6482 109.115 110.5899 106.7137 119.2193 122.3408 118.4104 111.3862 109.7971 110.6036 108.4312 108.1879 108.3495 110.3183 112.4822 110.813 107.5128 107.6987 107.8296 121.0932 119.359 119.547 120.6591 120.075 119.2638 126.787 110.738 122.472 121.4443 121.7501 116.5981 120.0051 119.9086 120.0847 120.4446 119.4517 120.1032 119.3861 120.2834 120.3293 120.7455 120.3447 118.8934 120.8316 116.1291 123.0273 120.8761 118.2816 120.8403 119.2414 118.6936 122.0642 119.4934 120.3683 120.1384 121.6226 111.9149 126.4584</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">16 16 16 9 9 45 45 5 5 6 6 11 11 11 12 12 12 27 27 27 9 9 12 12 27 27 9 9 9 11 11 11 27 27 27 1 1 1 8 8 8 28 28 28 9 9 9 29 29 29 30 30 30 8 8 15 15 8 8 14 14 11 11 37 37 11 11 38 38 1 1 2 2 16 16 22 22 16 16 21 21 14 14 39 39 15 15 40 40 17 17 26 26 17 17 23 23 7 7 17 17 21 21 42 42 22 22 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">9 9 9 16 16 26 26 22 22 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">8 10 28 2 17 4 21 17 24 17 24 1 10 28 1 10 28 1 10 28 14 15 14 15 14 15 31 32 33 31 32 33 31 32 33 13 29 30 13 29 30 13 29 30 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 21 22 21 22 23 26 23 26 7 24 7 24 19 41 19 41 18 41 18 41 25 42 25 42 3 4 3 4 25 43 25 43 24 44 24 44 23 44 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-164.9097 71.8065 -46.2536 1.1592 -178.2236 0.3589 -178.9451 -165.739 15.4817 15.094 -163.6853 87.3418 -151.67 -27.9229 -40.2899 80.6982 -155.5547 -155.8628 -34.8746 88.8725 143.1293 -38.8783 -88.28 89.7124 27.6722 -154.3353 -51.1899 -171.3119 69.1647 178.9318 58.8098 -60.7136 62.9734 -57.1487 -176.6721 -162.9477 -42.3341 74.1939 77.6769 -161.7096 -45.1816 -47.0143 73.5992 -169.8728 -179.9323 -59.898 60.8871 59.4733 179.5075 -59.7074 -57.6135 62.4208 -176.7941 177.9627 -2.3717 -0.1089 179.5567 -178.2244 2.3012 -0.2164 -179.6908 0.2068 179.7476 -179.4581 0.0827 0.4464 -179.2895 179.9251 0.1891 81.0086 -104.4045 -98.4055 76.1814 176.1963 -2.3168 1.3434 -177.1697 6.1834 -175.1238 -178.9807 -0.2878 0.021 179.6198 -179.5189 0.0798 -0.3447 -179.9432 179.3896 -0.209 -1.4239 179.0838 177.1105 -2.3818 -171.3859 9.3509 10.0737 -169.1895 178.0298 -1.656 -0.72 179.5942 0.3773 -179.609 179.8566 -0.1297 0.6714 -179.3423 -179.6538</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.055385"
                                 y3="-0.771869"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.793093"
                                 y3="-0.194871"
                                 z3="-2.037559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.38104"
                                 y3="-2.578408"
                                 z3="1.579103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.365098"
                                 y3="-2.649048"
                                 z3="-0.41228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.615804"
                                 y3="3.850365"
                                 z3="-0.637709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.047939"
                                 y3="2.358449"
                                 z3="-0.634159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.188273"
                                 y3="2.728576"
                                 z3="-0.43296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.312255"
                                 y3="-1.471794"
                                 z3="0.453665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.199376"
                                 y3="-1.503517"
                                 z3="-0.616661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.690601"
                                 y3="-2.909802"
                                 z3="-0.941589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.183807"
                                 y3="-0.240148"
                                 z3="0.316573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.756183"
                                 y3="-1.56642"
                                 z3="1.878073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.61911"
                                 y3="-3.628058"
                                 z3="-1.913076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.579638"
                                 y3="-0.380207"
                                 z3="0.289154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.617202"
                                 y3="1.039435"
                                 z3="0.232347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.858918"
                                 y3="-0.210462"
                                 z3="-0.835661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.983048"
                                 y3="0.361747"
                                 z3="0.002111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.395886"
                                 y3="0.748784"
                                 z3="0.173451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.435494"
                                 y3="2.164841"
                                 z3="0.111729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.826738"
                                 y3="2.022599"
                                 z3="0.082787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.91906"
                                 y3="-0.492943"
                                 z3="0.609282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.147378"
                                 y3="1.747816"
                                 z3="0.150255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.991286"
                                 y3="0.036227"
                                 z3="1.349077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.232955"
                                 y3="2.278116"
                                 z3="0.869338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.149985"
                                 y3="1.418031"
                                 z3="1.471697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.817218"
                                 y3="-1.971069"
                                 z3="0.477513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.947597"
                                 y3="-2.38143"
                                 z3="0.269202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.487225"
                                 y3="-0.942387"
                                 z3="-1.534691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.332303"
                                 y3="-2.838374"
                                 z3="-1.380972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.559353"
                                 y3="-3.501721"
                                 z3="-0.015603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.187211"
                                 y3="-2.489912"
                                 z3="2.02534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.563263"
                                 y3="-1.538856"
                                 z3="2.618662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.080132"
                                 y3="-0.727464"
                                 z3="2.094431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.24016"
                                 y3="-4.631272"
                                 z3="-2.144848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.630977"
                                 y3="-3.745152"
                                 z3="-1.509326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.702081"
                                 y3="-3.089071"
                                 z3="-2.86613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.033368"
                                 y3="-1.366185"
                                 z3="0.35858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.530392"
                                 y3="1.154842"
                                 z3="0.253854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.477902"
                                 y3="0.634147"
                                 z3="0.151964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.984519"
                                 y3="3.153614"
                                 z3="0.034783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.462851"
                                 y3="2.89956"
                                 z3="-0.012147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.700613"
                                 y3="-0.648078"
                                 z3="1.831351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.349881"
                                 y3="3.367536"
                                 z3="0.947759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.990515"
                                 y3="1.825087"
                                 z3="2.038614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.336798"
                                 y3="-3.574157"
                                 z3="1.524022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C19H19NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">338.20639999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19NO6/c1-3-16(12(2)13-8-5-4-6-9-13)26-19(23)17-14(18(21)22)10-7-11-15(17)20(24)25/h4-12,16,21H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,20,18,19,25,14,15,23,24,8,11,21,22,9,17,26,16,7,3,4,2,5,6,1/E:(5,6)(8,9)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:45OO1OO1O1O1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s1s8;s9;s8;s8;s10;s11;s11;s1s2;s16;s14;s15;s18s19;s17;s7s17;s21;s22;s23s24;s3s4s21;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s20;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.281296 0.000000 4.191217 5.045687 0.000000 3.090708 3.337022 2.236679 0.000000 4.956262 4.358941 7.025627 6.546345 0.000000 3.195570 3.007362 6.354577 5.522090 2.164261 0.000000 3.739949 3.358191 6.084464 5.504924 1.217832 1.215663 0.000000 2.406077 4.180899 5.908030 4.900349 6.704187 4.628676 5.539215 0.000000 1.491389 2.775147 5.192011 3.749598 6.048945 4.058433 4.862636 1.544378 0.000000 2.420902 3.282278 4.800205 3.112147 7.149245 5.328642 5.964912 2.577666 1.530382 0.000000 3.189043 4.621658 7.082278 6.092977 6.378026 4.254501 5.337622 1.515041 2.530809 3.863431 0.000000 2.655437 4.869510 5.244479 4.837640 6.858645 4.997075 5.697165 1.532028 2.556890 3.300096 2.497076 0.000000 3.776605 4.197737 6.188585 4.368611 8.247305 6.344521 7.104853 3.275880 2.523993 1.523748 4.347131 4.317633 0.000000 4.550374 5.857831 8.358735 7.339551 7.559121 5.455934 6.592024 2.521835 3.675391 4.799811 1.403108 3.450169 4.915596 0.000000 3.146066 4.278562 7.133123 6.232477 5.155256 3.097355 4.216334 2.539340 3.032763 4.548229 1.401951 3.200039 5.233022 2.422760 0.000000 1.359921 1.203800 4.218928 2.897332 4.135502 2.701406 2.984726 3.648240 2.440600 3.114268 4.203826 4.005213 4.356766 5.556250 3.845295 0.000000 2.332445 2.426122 3.617430 3.063098 3.565767 2.852421 2.534331 4.692057 3.740309 4.329203 5.211291 4.606399 5.706315 6.610729 4.655596 1.514250 0.000000 5.555487 6.639466 9.491074 8.492421 7.709837 5.733976 6.902062 3.810284 4.827819 6.063685 2.427296 4.638248 6.146086 1.397952 2.794464 6.407888 7.391064 0.000000 4.479051 5.297983 8.433074 7.556122 5.377570 3.567652 4.689745 3.821479 4.357479 5.864803 2.426784 4.456721 6.399747 2.796035 1.396671 4.998158 5.711721 2.419125 0.000000 5.530074 6.402776 9.527636 8.590220 6.735443 4.938551 6.078220 4.320990 5.106905 6.518094 2.806047 5.052961 6.797225 2.424278 2.423021 6.177118 7.009859 1.398125 1.398796 0.000000 3.049000 3.407983 2.345878 2.449337 4.702955 4.233192 3.802641 5.324380 4.414262 4.612598 6.115110 4.961863 6.065165 7.506375 5.756775 2.532161 1.405443 8.418442 6.905920 8.161038 0.000000 3.350159 3.224074 4.720142 4.438047 2.307416 2.322891 1.490608 5.508745 4.728646 5.562342 5.692205 5.404378 6.880682 7.056948 4.817651 2.543032 1.403616 7.609168 5.598558 6.979853 2.413959 0.000000 4.341508 4.663813 2.694741 3.599662 4.913032 4.987577 4.275661 6.542975 5.760027 5.987178 7.254268 5.990135 7.452863 8.646247 6.776845 3.826965 2.439939 9.487298 7.824263 9.127251 1.406053 2.786881 0.000000 4.568524 4.529751 4.910348 5.164559 2.712625 3.522965 2.465688 6.707008 6.012861 6.751907 6.915348 6.378832 8.134326 8.272841 6.013686 3.838762 2.446798 8.790905 6.712303 8.102012 2.800880 1.405979 2.414805 0.000000 4.964556 5.117133 4.071159 4.824554 4.097306 4.705932 3.757258 7.151785 6.443007 6.927147 7.607127 6.629850 8.378673 8.991017 6.890148 4.336705 2.823302 9.656966 7.742527 9.103633 2.431205 2.421859 1.396282 1.394104 0.000000 3.149284 3.684773 1.378498 1.206565 6.047827 5.258274 5.056588 5.153769 4.189135 3.898700 6.247743 4.800136 5.304860 7.568342 6.217408 2.942635 2.522673 8.657086 7.505728 8.633380 1.487478 3.792873 2.483404 4.287416 3.775006 0.000000 3.320854 4.908661 6.465778 5.362906 7.777042 5.679415 6.611400 1.124777 2.147501 2.615191 2.154792 2.161521 2.842762 2.582412 3.436981 4.519223 5.648683 3.975113 4.575087 4.791805 6.172496 6.559237 7.426930 7.763424 8.139875 5.783155 0.000000 2.105798 2.451837 6.006020 4.360377 5.779605 3.750094 4.674192 2.216868 1.113779 2.203883 2.607433 3.479758 2.715400 3.633934 2.885635 2.555141 4.013143 4.588621 4.020114 4.749708 4.920769 4.825616 6.268005 6.199282 6.810879 4.861623 2.730854 0.000000 2.515494 2.762525 4.257279 2.259749 6.851207 5.257905 5.711597 3.496730 2.170727 1.115568 4.689933 4.074434 2.171347 5.740999 5.132230 2.735070 3.857286 6.935134 6.438681 7.237911 4.019138 5.164522 5.394873 6.297313 6.389789 3.221954 3.699948 2.632314 0.000000 2.776026 4.105201 4.349976 3.071940 7.692301 5.923935 6.484210 2.722771 2.182595 1.106817 4.199519 2.960372 2.177028 5.098962 4.991825 3.676462 4.624987 6.441629 6.355968 6.981287 4.641399 5.908599 5.923491 6.969307 6.970931 3.739959 2.653276 3.117493 1.760486 0.000000 2.887019 5.069119 4.590847 4.311173 7.426159 5.666139 6.238492 2.184594 2.820158 3.037367 3.459439 1.094648 4.122261 4.355888 4.209037 4.191403 4.719741 5.624197 5.512115 6.114117 4.780645 5.709095 5.801340 6.603658 6.638087 4.324398 2.488925 3.893413 3.746106 2.362924 0.000000 3.706122 5.895067 6.123405 5.891339 7.557265 5.708608 6.449604 2.180531 3.511232 4.249911 2.715020 1.095723 5.078665 3.291632 3.513544 5.040665 5.579209 4.385899 4.556629 4.923205 5.931897 6.251830 6.859653 7.157203 7.424716 5.806970 2.525392 4.331740 5.105891 3.848096 1.774840 0.000000 2.332145 4.567928 4.857326 4.673938 5.974042 4.270902 4.845367 2.182720 2.822498 3.759222 2.797089 1.098955 4.976350 3.952993 2.991968 3.551429 3.866168 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3.447082 2.535181 2.531257 3.098647 4.954852 5.764351 5.529121 1.764087 1.770369 0.000000 5.026145 6.407894 8.588447 7.548328 8.509787 6.377939 7.490155 2.724821 3.958466 4.788822 2.165779 3.617858 4.683337 1.087586 3.411862 6.122168 7.234840 2.153784 3.883591 3.406261 8.004156 7.829656 9.186524 9.048420 9.660479 7.874753 2.321455 4.042179 5.829563 4.971653 4.339790 3.352492 4.364541 5.596103 3.862647 4.946167 0.000000 2.439739 3.531413 6.309961 5.485267 4.237839 2.174481 3.215508 2.747808 2.816778 4.319220 2.164189 3.177158 5.251627 3.414019 1.093132 2.959713 3.610628 3.887595 2.160951 3.412941 4.758061 3.726707 5.739315 4.932549 5.815419 5.359389 3.809715 2.756651 4.699794 4.764358 4.066960 3.730301 2.670868 6.270337 5.322596 5.270159 4.317104 0.000000 6.576375 7.638629 10.466899 9.449677 8.745040 6.795425 7.968626 4.677459 5.746584 6.873739 3.412118 5.487857 6.785178 2.156650 3.882747 7.451020 8.466660 1.088284 3.406008 2.158455 9.475356 8.696880 10.554359 9.875120 10.738163 9.658798 4.644406 5.498829 7.796614 7.222375 6.423449 5.111843 5.896023 7.773926 6.061104 6.766070 2.476024 4.975878 0.000000 4.898005 5.456859 8.704099 7.905008 4.701136 3.205553 4.220383 4.692739 5.029909 6.555942 3.411267 5.213947 7.186764 3.885486 2.154926 5.181379 5.698448 3.408391 1.089482 2.162237 6.962735 5.322215 7.752891 6.334032 7.481853 7.753615 5.540129 4.634907 6.993539 7.083605 6.248361 5.373375 4.788696 8.270310 7.078293 7.002218 4.973048 2.481445 4.308732 0.000000 6.536071 7.267368 10.524002 9.603330 7.169569 5.572119 6.666616 5.408509 6.158713 7.575415 3.893567 6.103876 7.810101 3.409944 3.408454 7.093319 7.866518 2.159807 2.159938 1.087526 9.063757 7.698602 9.971575 8.762434 9.838869 9.618853 5.856152 5.734483 8.269303 8.063542 7.174877 5.918471 6.066399 8.893422 7.376534 7.625766 4.303310 4.310340 2.487842 2.491761 0.000000 5.097926 5.517479 2.351824 3.806887 5.987344 6.063441 5.372656 7.194223 6.444719 6.470686 8.038970 6.521944 7.927163 9.411333 7.678211 4.697135 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2.498709 2.502158 0.000000 4.656447 5.529455 0.998252 2.355694 7.922022 7.118297 6.940489 6.121878 5.426504 4.768705 7.422388 5.485874 6.031382 8.625322 7.642236 4.798170 4.431726 9.837257 8.988582 10.002208 3.241162 5.623642 3.673395 5.889694 5.058256 1.983692 6.518496 6.289128 4.243508 4.189950 4.679056 6.336514 5.285669 5.960423 6.696624 6.700675 8.734591 6.904078 10.766648 9.350924 11.031892 3.242897 6.965583 5.670222 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2856247 0.1620811 0.1197612</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-18.77011 -14.24068 -10.06287 -10.04301 -9.99358 -9.97473 -9.96869 -9.95749 -9.95538 -9.95355 -9.94988 -9.90718 -9.89729 -9.89128 -9.88946 -9.88926 -9.88829 -9.88814 -9.88142 -9.87943 -9.87581 -1.19381 -1.06001 -1.03713 -1.02455 -0.97120 -0.95771 -0.85026 -0.77803 -0.77322 -0.75483 -0.73808 -0.69658 -0.68076 -0.66560 -0.65188 -0.64472 -0.63093 -0.59321 -0.57141 -0.56547 -0.55009 -0.53862 -0.52660 -0.52030 -0.51105 -0.49555 -0.48419 -0.47748 -0.47571 -0.46156 -0.45471 -0.44949 -0.43852 -0.43065 -0.41879 -0.41492 -0.40689 -0.39813 -0.38542 -0.38322 -0.37695 -0.37618 -0.36890 -0.36688 -0.36490 -0.36057 -0.35542 -0.34673 -0.33390 -0.32393 -0.31268 -0.30836 -0.30708 -0.30051 -0.29700 -0.29086 -0.28837 -0.28604 -0.28254 -0.28025 -0.27910 -0.27407 -0.25854 -0.25803 -0.25182 -0.23989 -0.21543 -0.20809</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.0772 -143.1629 -158.5991</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7007 12.8200 1.3711</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.8692 -0.2165 -15.6527 2.7007 12.8200 1.3711</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">90.3590 -40.6787 -24.5794 26.2158 10.7996 33.7122 27.1033 6.0261 30.6764 2.4150</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6666.7481 -3637.9910 -1110.4592 -35.0139 -48.5878 -223.2995 -96.2808 -236.6688 -82.9161 -1622.4082 -1446.5185 -777.3327 -27.8486 37.3410 23.5010</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="-0.034102"
                                 y3="-0.761753"
                                 z3="0.032591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.122414"
                                 y3="-0.512906"
                                 z3="-1.994212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.866331"
                                 y3="-2.551047"
                                 z3="1.726932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.234316"
                                 y3="-2.676414"
                                 z3="0.086511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.710534"
                                 y3="3.82188"
                                 z3="-0.815828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.206626"
                                 y3="2.122773"
                                 z3="-0.98375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.345636"
                                 y3="2.601414"
                                 z3="-0.618548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.378957"
                                 y3="-1.464008"
                                 z3="0.354441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.191995"
                                 y3="-1.477323"
                                 z3="-0.646339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.755026"
                                 y3="-2.899698"
                                 z3="-1.059114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
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                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
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                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
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                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C19H19NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">338.20639999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19NO6/c1-3-16(12(2)13-8-5-4-6-9-13)26-19(23)17-14(18(21)22)10-7-11-15(17)20(24)25/h4-12,16,21H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,20,18,19,25,14,15,23,24,8,11,21,22,9,17,26,16,7,3,4,2,5,6,1/E:(5,6)(8,9)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:45OO1OO1O1O1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s1s8;s9;s8;s8;s10;s11;s11;s1s2;s16;s14;s15;s18s19;s17;s7s17;s21;s22;s23s24;s3s4s21;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s20;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.867877 3.981993 5.036711 3.066044 7.777780 5.798065 6.492961 2.726584 2.181306 1.106575 4.228951 2.958465 2.194356 5.133868 5.063149 3.660603 4.759276 6.502957 6.445331 7.069650 4.941195 6.043004 6.291197 7.197846 7.300301 4.109478 2.621560 3.088396 1.771594 0.000000 2.922881 5.043165 5.165637 3.965067 7.616846 5.755698 6.376737 2.212993 2.789563 3.011250 3.507781 1.105456 4.111882 4.309754 4.378838 4.183570 4.837470 5.611890 5.665435 6.191882 4.973488 5.906975 6.090394 6.890461 6.964622 4.455700 2.528978 3.863146 3.724260 2.326503 0.000000 3.851345 6.096909 6.751325 5.635834 7.968583 6.072188 6.833317 2.191845 3.528799 4.210392 2.772021 1.104279 4.979805 3.116616 3.793340 5.222471 5.872206 4.282173 4.798678 5.006300 6.249220 6.660990 7.267407 7.641752 7.909046 6.018817 2.465820 4.360884 5.101143 3.770356 1.792589 0.000000 2.536275 4.880306 5.493140 4.530574 6.360968 4.638995 5.219920 2.200397 2.916566 3.885425 2.798691 1.101906 5.063764 3.786955 3.210515 3.819344 4.212102 4.819623 4.381265 5.070693 4.630737 4.929176 5.589937 5.859440 6.144833 4.669853 3.083732 3.756771 4.483498 3.627835 1.787919 1.788789 0.000000 4.671951 4.747657 6.955840 4.756850 9.039618 6.977581 7.833350 4.225024 3.513251 2.189496 5.401944 5.078753 1.104712 6.023703 6.267216 5.071838 6.442605 7.291654 7.490663 7.949304 6.804527 7.643568 8.204777 8.914589 9.160066 5.976646 3.659675 3.731869 2.510594 2.523899 4.675970 5.713448 5.863538 0.000000 4.299447 4.954780 7.539837 5.386221 8.698380 6.474976 7.506025 2.998206 2.839742 2.217713 3.955472 4.092272 1.105983 4.351022 5.002415 5.054873 6.478915 5.602883 6.119177 6.382921 7.062235 7.534070 8.465766 8.866969 9.277563 6.470910 2.197140 3.014092 3.110930 2.587363 4.017876 4.537069 4.982492 1.782950 0.000000 4.098356 3.861077 7.353742 5.048491 7.866534 5.755362 6.745599 3.726053 2.822160 2.196605 4.521525 4.987247 1.105794 5.221230 5.138908 4.373229 5.882177 6.313396 6.240123 6.766128 6.597188 6.861410 8.009266 8.227579 8.732751 6.143196 3.378566 2.509550 2.520126 3.113877 4.942429 5.690207 5.619446 1.784915 1.787430 0.000000 5.131229 6.800310 9.108364 7.467513 8.673696 6.543701 7.662630 2.732623 4.107658 4.905061 2.179334 3.408777 4.847133 1.098255 3.433727 6.346372 7.409446 2.175270 3.912649 3.440446 8.202822 8.016332 9.373862 9.221373 9.840176 8.097673 2.373350 4.292788 5.948100 4.977273 4.203042 2.979285 4.100730 5.731187 3.999662 5.194480 0.000000 2.568207 3.799408 6.934599 5.514479 4.328562 2.268815 3.359215 2.807697 2.793626 4.328434 2.182099 3.511936 5.140379 3.434390 1.093629 3.189606 3.889096 3.917448 2.169148 3.438031 5.100810 3.995799 6.094783 5.215485 6.150560 5.704515 3.791424 2.578679 4.718825 4.861270 4.340418 4.155633 3.111978 6.192521 5.193800 5.058146 4.345366 0.000000 6.738701 8.227605 11.001458 9.451112 9.011765 7.144664 8.275364 4.723470 5.940090 7.031564 3.455226 5.381577 6.953470 2.177499 3.920120 7.803652 8.730168 1.096228 3.437459 2.180915 9.726801 8.973919 10.766109 10.100315 10.942454 9.930120 4.692236 5.806884 7.975897 7.277911 6.365856 4.912973 5.703154 7.920865 6.169830 7.020157 2.500819 5.013658 0.000000 5.053532 5.972135 9.272132 7.984483 4.962609 3.642109 4.576710 4.756168 5.104652 6.626167 3.447531 5.441022 7.143778 3.910344 2.173121 5.533718 6.024511 3.437447 1.095981 2.180328 7.292960 5.667423 8.065490 6.639883 7.786723 8.086259 5.534729 4.665843 7.089454 7.185266 6.449683 5.700217 5.034583 8.243584 6.987592 6.900924 5.008545 2.486954 4.347588 0.000000 6.720673 7.910187 11.081640 9.673030 7.479092 6.027558 7.046943 5.479922 6.327604 7.718973 3.948882 6.173095 7.895907 3.443052 3.447505 7.498457 8.189153 2.182810 2.182719 1.095944 9.367400 8.035241 10.231340 9.035548 10.088344 9.937329 5.888895 5.960837 8.443100 8.162847 7.258308 6.007395 6.076502 8.975509 7.395481 7.733652 4.346770 4.341840 2.516495 2.516791 0.000000 5.265885 5.496001 2.295216 3.923865 6.047964 6.115499 5.369882 7.456647 6.665753 6.829137 8.281119 6.851104 8.320410 9.615661 7.969345 4.737762 3.450245 10.534355 9.055191 10.286113 2.162659 3.881270 1.092448 3.428119 2.180161 2.681645 8.281424 7.229071 6.246926 6.684304 6.473082 7.750009 6.164238 8.637927 9.018087 8.643043 10.049180 7.037819 11.561957 9.059929 11.155120 0.000000 5.478250 5.315105 6.066921 6.245933 2.354068 3.880685 2.620515 7.602839 6.877226 7.791141 7.642825 7.508588 9.087948 8.946466 6.639028 4.731970 3.457711 9.346937 7.165466 8.544750 3.920961 2.160758 3.436710 1.092969 2.191811 5.413810 8.660039 6.886013 7.373991 8.146986 7.768178 8.359833 6.588123 9.801584 9.667902 8.985763 9.778998 5.617947 10.416673 6.660793 9.107050 4.355241 0.000000 6.165991 6.205020 4.739249 5.833660 4.784232 5.748640 4.634097 8.409696 7.675387 8.245065 8.828960 7.949511 9.700460 10.164100 8.128295 5.488978 3.965671 10.800356 8.908948 10.232363 3.450418 3.425989 2.176155 2.172105 1.093656 4.684081 9.400083 7.991280 7.717645 8.323165 7.896705 8.804829 7.048223 10.216629 10.352946 9.821605 10.820777 7.127499 11.857729 8.615640 10.922729 2.520983 2.535678 0.000000 5.002087 5.452477 0.994588 2.383316 8.045288 7.208632 6.996319 6.638884 5.868152 5.339817 7.922528 5.994898 6.676271 9.115919 8.157325 4.864396 4.478332 10.330974 9.495105 10.505637 3.259467 5.673655 3.701978 5.954137 5.109411 1.964664 7.089072 6.681984 4.785270 4.844182 5.168186 6.852165 5.806115 6.648329 7.373828 7.279886 9.207360 7.447834 11.249738 9.850984 11.532016 3.244654 7.031679 5.720376 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2821299 0.1483053 0.1137516</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= 289 289 289 289 289 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 18915 NPrTT= 97623 LenC2= 16167 LenP2D= 49926.</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= 298 RedAO= T EigKep= 5.10D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 289 289 289 289 289 MxSgAt= 45 MxSgA2= 45.</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">-1239.21311006322</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.72945317799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.483656885237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.54358002700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.814126849010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.78500405356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241424026563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.82618229004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041178236480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.85810256501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031920274974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.86713128728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009028722271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.87005362252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002922335235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.87035313244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000299509924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.87037892804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025795594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.87065937602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280447979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.87066246003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003084014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.87064744925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015010784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.87066600162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018552375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.87066787082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001869201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.87066793387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.87066793485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.87066793497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.87066793507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.87066793506</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">-1239.87066794</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.235623653040e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.706678021354e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.826423522541e+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=      288628 IEndB=      288628 NGot=   402653184 MDV=   402470299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402470299 LenY=   402381054</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">1.37690376e+00 -1.09703956e+00 1.69051090e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">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 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">0.000111222 0.001175517 0.012629810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000947254 0.003935896 -0.069386218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012836014 -0.008795837 0.025994080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029711687 -0.026798604 -0.057490660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033338976 0.088489808 -0.016519690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.090742178 -0.031610113 -0.017038682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051633203 -0.047759642 0.028200806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009361331 -0.007341378 -0.006671927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000831694 -0.002956615 0.002776347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011518656 -0.001370917 -0.006155898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000528746 -0.011443564 0.000231265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004219224 0.000293344 0.007487389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001671669 -0.005016639 -0.004284444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002389646 -0.001864479 0.000339038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011179398 0.001467264 0.001125787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007035031 0.001012317 0.053256428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010172368 0.002504139 -0.009470406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010776457 -0.001096532 0.000203695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004548571 0.009195127 -0.000564161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005670014 0.008282629 -0.000749653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001928503 -0.003766682 0.000917002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013191377 -0.002813348 0.005278871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008765934 -0.007131948 0.006822120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002878151 0.015685975 -0.002276788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008636098 0.003010641 0.005589786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021401758 0.022061132 0.038173263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004594029 0.008355008 0.001002986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000301673 -0.005287878 0.002963750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008050286 0.000193261 0.001176314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002332892 0.001281445 0.001719037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003918684 -0.006411843 0.001548331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005486443 -0.001065369 0.002246198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015018 0.001590099 0.000153215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001527527 -0.004975729 -0.000646241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006479048 -0.000886789 0.002300542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070354 0.003469802 -0.003838003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001651365 -0.006424965 0.000132311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002148379 0.000608049 -0.000151926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005592361 -0.000300793 -0.000226055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001845834 0.003834137 -0.000416282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003545157 0.004624709 -0.000560128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002755075 0.001333326 -0.001825110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001730887 -0.003059055 -0.000864148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000562521 0.000559115 0.000450010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001143704 0.005215977 -0.003581960</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.090742178</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017900330</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">-1239.89972239202</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89983681528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114423258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89983517801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001637269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89983822460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003046583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89997046313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132238537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89989667087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000073792266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89997969294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083022075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89997895691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000736028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89998023768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001280763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89998031112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89998031242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89998031258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89998031258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-1239.89998031</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.234080274663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.611613483105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.780042707939e+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=      288628 IEndB=      288628 NGot=   402653184 MDV=   402470299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402470299 LenY=   402381054</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="298">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="298">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="298">-18.835812 -18.818881 -18.817237 -18.807933 -18.792572 -18.767212 -14.228595 -10.066741 -10.046572 -10.002142 -9.982910 -9.975030 -9.962168 -9.958526 -9.958259 -9.955325 -9.911400 -9.904529 -9.897389 -9.895442 -9.895398 -9.894152 -9.889089 -9.888365 -9.883281 -9.881195 -1.129080 -1.043713 -1.012976 -0.973391 -0.963193 -0.938010 -0.845666 -0.771602 -0.770147 -0.750458 -0.734985 -0.691680 -0.678434 -0.662820 -0.649357 -0.644238 -0.626557 -0.592068 -0.568993 -0.563744 -0.550605 -0.537095 -0.524492 -0.511216 -0.492913 -0.486698 -0.479506 -0.475483 -0.468197 -0.456827 -0.450341 -0.446568 -0.437863 -0.428227 -0.414197 -0.411752 -0.403504 -0.393601 -0.385853 -0.384556 -0.374662 -0.371333 -0.366217 -0.364768 -0.362634 -0.359572 -0.355754 -0.347636 -0.332120 -0.320621 -0.313256 -0.305694 -0.304329 -0.302383 -0.293607 -0.291278 -0.285440 -0.284004 -0.281629 -0.277937 -0.275732 -0.273279 -0.260189 -0.253493 -0.250905 -0.234294 -0.214933 -0.208588 -0.154718 -0.123350 -0.077115 -0.050411 -0.029829 -0.027621 -0.026722 0.014465 0.035073 0.046656 0.070044 0.086363 0.089160 0.101642 0.102597 0.104896 0.106721 0.114366 0.116371 0.125145 0.131901 0.135695 0.139096 0.141812 0.142751 0.149434 0.156018 0.160579 0.161696 0.168228 0.173905 0.178419 0.184849 0.190366 0.194547 0.198147 0.201792 0.206654 0.207593 0.216521 0.222135 0.226212 0.227738 0.237248 0.239098 0.243489 0.249275 0.253582 0.260167 0.265756 0.273369 0.278750 0.286700 0.286960 0.294336 0.297783 0.300647 0.310341 0.311645 0.319711 0.326405 0.328381 0.335417 0.341042 0.344059 0.344610 0.349203 0.351787 0.356172 0.367486 0.369766 0.372055 0.375078 0.387567 0.390516 0.392693 0.398713 0.405047 0.409862 0.413773 0.418717 0.424187 0.426628 0.437805 0.439550 0.455275 0.468196 0.472486 0.473726 0.477089 0.492272 0.494042 0.497560 0.504698 0.507971 0.515702 0.521453 0.526200 0.542802 0.560089 0.566195 0.570181 0.580861 0.595651 0.601994 0.612355 0.615729 0.623212 0.629771 0.631320 0.641723 0.661047 0.664986 0.671364 0.677287 0.697083 0.703579 0.718057 0.733248 0.746451 0.759028 0.767071 0.773918 0.801377 0.808002 0.816820 0.841199 0.842756 0.874766 0.887713 0.896112 0.913947 0.914894 0.925754 0.935388 0.941893 0.948669 0.953747 0.966060 0.979727 0.997579 1.000923 1.009372 1.020742 1.022469 1.034160 1.046213 1.078015 1.087929 1.100843 1.112398 1.121474 1.135520 1.141696 1.152310 1.158943 1.172254 1.187679 1.199667 1.205620 1.222305 1.272396 1.275721 1.308781 1.341419 1.358677 1.380482 1.389881 1.417879 1.439278 1.473215 1.538848 1.601089 1.628265 1.705286 1.725422 1.783457 1.849312 22.237891 22.339515 22.462758 22.509370 22.519841 22.550689 22.555900 22.563634 22.577999 22.612004 22.622419 22.637976 22.667265 22.671792 22.684138 22.702129 22.730949 22.746673 22.801305 31.327267 41.442173 41.443581 41.520055 41.540950 41.555253 41.572811</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.234080274663D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16334.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 13:47:09 2017</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">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 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="45">-0.278159 -0.161468 -0.434150 -0.200020 -0.161317 -0.152750 0.029955 -0.283684 0.066733 -0.439758 0.511525 -0.728423 -0.712540 -0.475994 -0.362849 0.131717 0.140004 -0.229816 -0.270749 -0.257478 0.167653 0.188604 -0.323389 -0.364230 -0.195599 0.102714 0.201856 0.253919 0.276870 0.198843 0.209045 0.227547 0.245829 0.224020 0.209683 0.228933 0.234340 0.279030 0.225427 0.237022 0.229495 0.283416 0.285153 0.252088 0.390953</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="298">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</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                        x3="2.97596242"
                        y3="-1.97515683"
                        z3="0.8084728"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.00678224"
                        y3="-2.32753183"
                        z3="0.05343279"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.42707102"
                        y3="-0.88669977"
                        z3="-1.55304883"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.25951424"
                        y3="-2.85520098"
                        z3="-1.48545071"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.69540687"
                        y3="-3.54551432"
                        z3="-0.16252294"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.29606924"
                        y3="-2.63178541"
                        z3="1.89099146"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.80880833"
                        y3="-1.86134296"
                        z3="2.46667577"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.3421736"
                        y3="-0.87185734"
                        z3="2.20273335"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.38635434"
                        y3="-4.52471195"
                        z3="-2.38374506"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.75426046"
                        y3="-3.58713741"
                        z3="-1.72899536"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.73544091"
                        y3="-2.89586798"
                        z3="-3.02478045"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.09604612"
                        y3="-1.35757872"
                        z3="0.6252355"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.66742434"
                        y3="1.21689022"
                        z3="-0.08106928"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.60148293"
                        y3="0.63914008"
                        z3="0.59571162"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.16481824"
                        y3="3.20199008"
                        z3="-0.12723734"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.64317107"
                        y3="2.93560083"
                        z3="0.2206752"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.8089554"
                        y3="-0.48865532"
                        z3="2.08191987"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.43661261"
                        y3="3.41849484"
                        z3="0.73322663"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.08512216"
                        y3="2.01701456"
                        z3="2.05532106"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.78689414"
                        y3="-3.54107547"
                        z3="1.67460872"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">338.20639999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H19NO6/c1-3-16(12(2)13-8-5-4-6-9-13)26-19(23)17-14(18(21)22)10-7-11-15(17)20(24)25/h4-12,16,21H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,20,18,19,25,14,15,23,24,8,11,21,22,9,17,26,16,7,3,4,2,5,6,1/E:(5,6)(8,9)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:45OO1OO1O1O1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s1s8;s9;s8;s8;s10;s11;s11;s1s2;s16;s14;s15;s18s19;s17;s7s17;s21;s22;s23s24;s3s4s21;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s20;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222607</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H19NO6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0341"
                        y3="-0.76175"
                        z3="0.03259"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.12241"
                        y3="-0.51291"
                        z3="-1.99421"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.86633"
                        y3="-2.55105"
                        z3="1.72693"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.23432"
                        y3="-2.67641"
                        z3="0.08651"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.71053"
                        y3="3.82188"
                        z3="-0.81583"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.20663"
                        y3="2.12277"
                        z3="-0.98375"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.34564"
                        y3="2.60141"
                        z3="-0.61855"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.37896"
                        y3="-1.46401"
                        z3="0.35444"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1920"
                        y3="-1.47732"
                        z3="-0.64634"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.75503"
                        y3="-2.8997"
                        z3="-1.05911"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.26951"
                        y3="-0.21967"
                        z3="0.28109"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.92453"
                        y3="-1.72517"
                        z3="1.81943"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.71688"
                        y3="-3.50833"
                        z3="-2.10428"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.66962"
                        y3="-0.35757"
                        z3="0.46934"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.74158"
                        y3="1.07981"
                        z3="0.07199"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.01803"
                        y3="-0.3658"
                        z3="-0.75712"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.10683"
                        y3="0.29341"
                        z3="0.08416"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.52239"
                        y3="0.76848"
                        z3="0.45236"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.59253"
                        y3="2.20817"
                        z3="0.04755"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.9850"
                        y3="2.05953"
                        z3="0.24093"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.0579"
                        y3="-0.48332"
                        z3="0.81272"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.29536"
                        y3="1.69932"
                        z3="0.09224"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.11292"
                        y3="0.14351"
                        z3="1.52573"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.35465"
                        y3="2.32962"
                        z3="0.78026"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.26533"
                        y3="1.54316"
                        z3="1.50807"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.97596"
                        y3="-1.97516"
                        z3="0.80847"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.00678"
                        y3="-2.32753"
                        z3="0.05343"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.42707"
                        y3="-0.8867"
                        z3="-1.55305"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.25951"
                        y3="-2.8552"
                        z3="-1.48545"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.69541"
                        y3="-3.54551"
                        z3="-0.16252"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.29607"
                        y3="-2.63179"
                        z3="1.89099"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.80881"
                        y3="-1.86134"
                        z3="2.46668"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.34217"
                        y3="-0.87186"
                        z3="2.20273"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.38635"
                        y3="-4.52471"
                        z3="-2.38375"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.75426"
                        y3="-3.58714"
                        z3="-1.7290"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.73544"
                        y3="-2.89587"
                        z3="-3.02478"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.09605"
                        y3="-1.35758"
                        z3="0.62524"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.66742"
                        y3="1.21689"
                        z3="-0.08107"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.60148"
                        y3="0.63914"
                        z3="0.59571"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.16482"
                        y3="3.20199"
                        z3="-0.12724"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.64317"
                        y3="2.9356"
                        z3="0.22068"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.80896"
                        y3="-0.48866"
                        z3="2.08192"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.43661"
                        y3="3.4185"
                        z3="0.73323"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.08512"
                        y3="2.01702"
                        z3="2.05532"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.78689"
                        y3="-3.54108"
                        z3="1.67461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <formula concise="C19H19NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">338.20639999999975</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/C19H19NO6/c1-3-16(12(2)13-8-5-4-6-9-13)26-19(23)17-14(18(21)22)10-7-11-15(17)20(24)25/h4-12,16,21H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,20,18,19,25,14,15,23,24,8,11,21,22,9,17,26,16,7,3,4,2,5,6,1/E:(5,6)(8,9)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:45OO1OO1O1O1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s1s8;s9;s8;s8;s10;s11;s11;s1s2;s16;s14;s15;s18s19;s17;s7s17;s21;s22;s23s24;s3s4s21;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s20;s23;s24;s25;s3;/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-32319.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=000222607-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000222607</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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 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="45">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 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="45">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 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="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000189 0.000046 0.128157 0.025809</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">-1.019754e-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">2357.5905213176</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">700</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="-0.034102"
                                 y3="-0.761753"
                                 z3="0.032591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.122414"
                                 y3="-0.512906"
                                 z3="-1.994212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.866331"
                                 y3="-2.551047"
                                 z3="1.726932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.234316"
                                 y3="-2.676414"
                                 z3="0.086511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.710534"
                                 y3="3.82188"
                                 z3="-0.815828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.206626"
                                 y3="2.122773"
                                 z3="-0.98375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.345636"
                                 y3="2.601414"
                                 z3="-0.618548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.378957"
                                 y3="-1.464008"
                                 z3="0.354441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.191995"
                                 y3="-1.477323"
                                 z3="-0.646339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.755026"
                                 y3="-2.899698"
                                 z3="-1.059114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.26951"
                                 y3="-0.219673"
                                 z3="0.281093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.924525"
                                 y3="-1.725168"
                                 z3="1.819427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.716883"
                                 y3="-3.508328"
                                 z3="-2.104276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.669618"
                                 y3="-0.357569"
                                 z3="0.469341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.741578"
                                 y3="1.079814"
                                 z3="0.071994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.018027"
                                 y3="-0.365795"
                                 z3="-0.757122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.106825"
                                 y3="0.293412"
                                 z3="0.084158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.522393"
                                 y3="0.768484"
                                 z3="0.452358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.59253"
                                 y3="2.208166"
                                 z3="0.047546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.985003"
                                 y3="2.059531"
                                 z3="0.240927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.057898"
                                 y3="-0.483324"
                                 z3="0.812721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.295357"
                                 y3="1.699324"
                                 z3="0.092242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.112924"
                                 y3="0.143511"
                                 z3="1.525729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.35465"
                                 y3="2.329619"
                                 z3="0.780259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.265331"
                                 y3="1.543159"
                                 z3="1.508068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.975962"
                                 y3="-1.975157"
                                 z3="0.808473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.006782"
                                 y3="-2.327532"
                                 z3="0.053433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.427071"
                                 y3="-0.8867"
                                 z3="-1.553049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.259514"
                                 y3="-2.855201"
                                 z3="-1.485451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.695407"
                                 y3="-3.545514"
                                 z3="-0.162523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.296069"
                                 y3="-2.631785"
                                 z3="1.890991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.808808"
                                 y3="-1.861343"
                                 z3="2.466676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.342174"
                                 y3="-0.871857"
                                 z3="2.202733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.386354"
                                 y3="-4.524712"
                                 z3="-2.383745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.75426"
                                 y3="-3.587137"
                                 z3="-1.728995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.735441"
                                 y3="-2.895868"
                                 z3="-3.02478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.096046"
                                 y3="-1.357579"
                                 z3="0.625235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.667424"
                                 y3="1.21689"
                                 z3="-0.081069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.601483"
                                 y3="0.63914"
                                 z3="0.595712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.164818"
                                 y3="3.20199"
                                 z3="-0.127237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.643171"
                                 y3="2.935601"
                                 z3="0.220675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.808955"
                                 y3="-0.488655"
                                 z3="2.08192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.436613"
                                 y3="3.418495"
                                 z3="0.733227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.085122"
                                 y3="2.017015"
                                 z3="2.055321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.786894"
                                 y3="-3.541075"
                                 z3="1.674609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C19H19NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">338.20639999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19NO6/c1-3-16(12(2)13-8-5-4-6-9-13)26-19(23)17-14(18(21)22)10-7-11-15(17)20(24)25/h4-12,16,21H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,20,18,19,25,14,15,23,24,8,11,21,22,9,17,26,16,7,3,4,2,5,6,1/E:(5,6)(8,9)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:45OO1OO1O1O1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s1s8;s9;s8;s8;s10;s11;s11;s1s2;s16;s14;s15;s18s19;s17;s7s17;s21;s22;s23s24;s3s4s21;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s20;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.346782 0.000000 4.613647 5.052723 0.000000 2.968932 3.201016 2.317363 0.000000 4.977274 4.530435 7.192168 6.581519 0.000000 3.067799 2.967576 6.525782 5.318757 2.275281 0.000000 3.693041 3.411930 6.197018 5.398364 1.289033 1.288337 0.000000 2.468825 4.322079 6.486063 4.777447 6.784842 4.619631 5.598835 0.000000 1.521086 2.846639 5.689636 3.703309 6.044415 3.876942 4.803794 1.552616 0.000000 2.506464 3.177415 5.407453 3.209124 7.163643 5.114261 5.905007 2.587759 1.544175 0.000000 3.289904 4.954997 7.644997 6.030385 6.506783 4.378402 5.483380 1.531938 2.599593 3.911690 0.000000 2.773923 5.029638 5.850183 4.604761 7.136383 5.215962 5.946174 1.555923 2.584188 3.321633 2.538104 0.000000 3.865440 4.128713 6.838627 4.593866 8.193853 6.055144 6.993952 3.265406 2.554617 1.545304 4.349240 4.314884 0.000000 4.673556 6.296099 8.902545 7.293004 7.734713 5.660506 6.791345 2.546475 3.820007 4.911479 1.419421 3.350910 5.026871 0.000000 3.274652 4.662231 7.719225 6.234499 5.303627 3.300646 4.415590 2.585015 3.075087 4.589369 1.418133 3.404265 5.180463 2.437477 0.000000 1.373829 1.250172 4.365626 2.744091 4.244954 2.627299 2.988454 3.739137 2.476280 3.107343 4.413866 4.140666 4.378364 5.818383 4.112402 0.000000 2.387384 2.436973 3.726327 2.972562 3.662937 2.845654 2.529837 4.825331 3.814622 4.437704 5.404352 4.830901 5.819211 6.818528 4.911781 1.525709 0.000000 5.713070 7.195910 10.039520 8.495157 7.952783 6.059551 7.188623 3.856786 5.000313 6.202249 2.466023 4.586048 6.269721 1.412625 2.823922 6.747335 7.652858 0.000000 4.634981 5.814095 9.005834 7.603471 5.609989 3.937569 4.998381 3.879666 4.452738 5.946966 2.460343 4.625248 6.389577 2.814432 1.413469 5.341348 6.012510 2.441501 0.000000 5.702146 6.993842 10.090181 8.635484 7.003772 5.334496 6.411655 4.384026 5.261510 6.646560 2.852946 5.116848 6.868889 2.448267 2.453842 6.550929 7.310115 1.414317 1.413672 0.000000 3.201029 3.409670 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H19NO6</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="0.059983"
                                 y3="-0.664422"
                                 z3="0.022717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.916151"
                                 y3="-0.446743"
                                 z3="2.145725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.964122"
                                 y3="-2.458498"
                                 z3="-1.346083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.194252"
                                 y3="-2.592717"
                                 z3="0.143787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.628104"
                                 y3="3.897742"
                                 z3="1.07642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.106264"
                                 y3="2.206388"
                                 z3="1.091457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.275376"
                                 y3="2.682022"
                                 z3="0.833075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.371404"
                                 y3="-1.347912"
                                 z3="-0.511387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.276602"
                                 y3="-1.380526"
                                 z3="0.589051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.884973"
                                 y3="-2.810399"
                                 z3="1.020981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.258334"
                                 y3="-0.098881"
                                 z3="-0.500908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.791985"
                                 y3="-1.594749"
                                 z3="-1.934145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.937772"
                                 y3="-3.425118"
                                 z3="1.970559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.637326"
                                 y3="-0.225644"
                                 z3="-0.81246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.743813"
                                 y3="1.194676"
                                 z3="-0.230575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.921139"
                                 y3="-0.284463"
                                 z3="0.906141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.082828"
                                 y3="0.377628"
                                 z3="0.171362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.482323"
                                 y3="0.905537"
                                 z3="-0.856274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.587634"
                                 y3="2.328057"
                                 z3="-0.266765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.958629"
                                 y3="2.190568"
                                 z3="-0.582896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.089833"
                                 y3="-0.396542"
                                 z3="-0.480761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.278814"
                                 y3="1.782309"
                                 z3="0.197003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.20649"
                                 y3="0.231889"
                                 z3="-1.091116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.397554"
                                 y3="2.41388"
                                 z3="-0.388044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.364205"
                                 y3="1.630235"
                                 z3="-1.043064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.999913"
                                 y3="-1.887771"
                                 z3="-0.50196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.027729"
                                 y3="-2.210896"
                                 z3="-0.276992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.586933"
                                 y3="-0.7991"
                                 z3="1.478915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.088616"
                                 y3="-2.777367"
                                 z3="1.534857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.750603"
                                 y3="-3.446015"
                                 z3="0.125188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.164505"
                                 y3="-2.504446"
                                 z3="-1.961615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.616985"
                                 y3="-1.717688"
                                 z3="-2.657811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.173816"
                                 y3="-0.740722"
                                 z3="-2.254616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.638357"
                                 y3="-4.446795"
                                 z3="2.265374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.938757"
                                 y3="-3.492913"
                                 z3="1.505124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.033507"
                                 y3="-2.823397"
                                 z3="2.893351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.053795"
                                 y3="-1.221021"
                                 z3="-1.017257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.686448"
                                 y3="1.323107"
                                 z3="0.017436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.545413"
                                 y3="0.784755"
                                 z3="-1.094951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.171571"
                                 y3="3.317019"
                                 z3="-0.043117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.611381"
                                 y3="3.070511"
                                 z3="-0.609508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.945127"
                                 y3="-0.398123"
                                 z3="-1.592056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.480876"
                                 y3="3.501586"
                                 z3="-0.320697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.231223"
                                 y3="2.105253"
                                 z3="-1.510741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.875153"
                                 y3="-3.448546"
                                 z3="-1.313031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C19H19NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">338.20639999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19NO6/c1-3-16(12(2)13-8-5-4-6-9-13)26-19(23)17-14(18(21)22)10-7-11-15(17)20(24)25/h4-12,16,21H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,20,18,19,25,14,15,23,24,8,11,21,22,9,17,26,16,7,3,4,2,5,6,1/E:(5,6)(8,9)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:45OO1OO1O1O1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s1s8;s9;s8;s8;s10;s11;s11;s1s2;s16;s14;s15;s18s19;s17;s7s17;s21;s22;s23s24;s3s4s21;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s20;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2821299 0.1483053 0.1137516</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= 18915 NPrTT= 97623 LenC2= 16167 LenP2D= 49926.</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= 298 RedAO= T EigKep= 5.10D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 289 289 289 289 289 MxSgAt= 45 MxSgA2= 45.</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">-1239.22933559479</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.33252797438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103192379591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.38685743939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054329465013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1236.83888436686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.547973072529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.60286852934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.763984162473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.76348678154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.160618252201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.40948327601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.354003505527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.73684778311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.327364507105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.84944598248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112598199361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.88559651226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036150529785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89730467279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011708160531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89966075499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002356082196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89982836386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167608871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89984681258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018448720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89985574992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008937337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89994794447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092194551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89995413310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006188634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89994996620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004166898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89995648340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006517199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89995709989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000616483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89995721563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89995723646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89995723674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89995723674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.89995723685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</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">-1239.89995724</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.234080407594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.611613801958e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.780042915810e+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=      289120 IEndB=      289120 NGot=   402653184 MDV=   402469807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402469807 LenY=   402380562</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652432 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= 740000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 6.29D+02 8.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 4.54D+02 4.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.59D+00 1.10D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.07D-03 2.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 2.42D-07 3.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.54D-11 3.96D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 6.87D-15 9.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 659 with 138 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 235.85 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">282.090 -3.913 271.762 23.475 8.173 153.695</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">508.869 -43.775 561.778 64.653 26.853 300.259</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">PT9493.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 14:26:56 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.83581 -18.81889 -18.81724 -18.80793 -18.79258 -18.76721 -14.22859 -10.06674 -10.04657 -10.00214 -9.98291 -9.97502 -9.96217 -9.95852 -9.95825 -9.95532 -9.91140 -9.90453 -9.89738 -9.89544 -9.89540 -9.89414 -9.88908 -9.88836 -9.88328 -9.88120 -1.12908 -1.04372 -1.01297 -0.97339 -0.96320 -0.93801 -0.84566 -0.77160 -0.77015 -0.75046 -0.73498 -0.69168 -0.67843 -0.66282 -0.64936 -0.64424 -0.62656 -0.59207 -0.56899 -0.56374 -0.55060 -0.53709 -0.52449 -0.51122 -0.49291 -0.48670 -0.47950 -0.47548 -0.46820 -0.45683 -0.45034 -0.44657 -0.43786 -0.42823 -0.41420 -0.41175 -0.40350 -0.39360 -0.38585 -0.38455 -0.37466 -0.37133 -0.36622 -0.36477 -0.36263 -0.35957 -0.35575 -0.34763 -0.33212 -0.32062 -0.31325 -0.30569 -0.30433 -0.30238 -0.29361 -0.29128 -0.28544 -0.28400 -0.28163 -0.27794 -0.27573 -0.27328 -0.26019 -0.25350 -0.25090 -0.23429 -0.21494 -0.20859</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.15472 -0.12335 -0.07711 -0.05041 -0.02983 -0.02762 -0.02672 0.01446 0.03507 0.04666 0.07004 0.08637 0.08916 0.10164 0.10261 0.10490 0.10672 0.11437 0.11637 0.12515 0.13191 0.13570 0.13910 0.14182 0.14275 0.14943 0.15603 0.16058 0.16170 0.16823 0.17390 0.17842 0.18485 0.19037 0.19454 0.19815 0.20179 0.20666 0.20760 0.21652 0.22215 0.22622 0.22774 0.23727 0.23909 0.24351 0.24927 0.25358 0.26018 0.26576 0.27337 0.27874 0.28670 0.28697 0.29435 0.29777 0.30071 0.31034 0.31166 0.31972 0.32641 0.32839 0.33541 0.34105 0.34405 0.34461 0.34920 0.35179 0.35617 0.36749 0.36977 0.37205 0.37510 0.38759 0.39055 0.39270 0.39875 0.40506 0.40990 0.41379 0.41875 0.42419 0.42664 0.43783 0.43956 0.45527 0.46819 0.47249 0.47372 0.47709 0.49228 0.49404 0.49756 0.50471 0.50798 0.51572 0.52145 0.52620 0.54280 0.56010 0.56620 0.57020 0.58088 0.59565 0.60200 0.61235 0.61572 0.62320 0.62978 0.63131 0.64172 0.66102 0.66498 0.67137 0.67730 0.69709 0.70360 0.71804 0.73323 0.74643 0.75901 0.76707 0.77392 0.80139 0.80800 0.81682 0.84121 0.84276 0.87479 0.88771 0.89612 0.91396 0.91488 0.92576 0.93540 0.94191 0.94866 0.95374 0.96607 0.97975 0.99759 1.00092 1.00937 1.02077 1.02248 1.03420 1.04622 1.07803 1.08793 1.10084 1.11239 1.12148 1.13553 1.14173 1.15230 1.15893 1.17227 1.18769 1.19965 1.20561 1.22231 1.27241 1.27574 1.30878 1.34143 1.35870 1.38049 1.38987 1.41788 1.43930 1.47322 1.53884 1.60108 1.62826 1.70527 1.72542 1.78348 1.84932 22.23789 22.33952 22.46276 22.50937 22.51985 22.55069 22.55590 22.56364 22.57801 22.61201 22.62242 22.63797 22.66727 22.67180 22.68414 22.70214 22.73096 22.74668 22.80131 31.32727 41.44217 41.44358 41.52005 41.54095 41.55525 41.57281</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">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 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="45">-0.271926 -0.199856 -0.440428 -0.219746 -0.190419 -0.179490 0.023554 -0.264297 0.070637 -0.438524 0.491047 -0.711589 -0.700167 -0.442215 -0.396915 0.157259 0.173256 -0.232874 -0.246954 -0.251778 0.132086 0.238165 -0.322950 -0.364971 -0.194277 0.118349 0.203962 0.237550 0.273815 0.201833 0.211405 0.220033 0.242117 0.222113 0.206669 0.226782 0.225400 0.282010 0.221745 0.230644 0.225620 0.292974 0.293835 0.251995 0.394522</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.271926 -0.199856 -0.045906 -0.219746 -0.190419 -0.179490 0.023554 -0.060335 0.308187 0.037125 0.491047 -0.038034 -0.044604 -0.216815 -0.114905 0.157259 0.173256 -0.011129 -0.016310 -0.026158 0.132086 0.238165 -0.029976 -0.071136 0.057718 0.118349</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.52267672e+00 -1.00004828e+00 -1.66687460e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.82089771e+02 -3.91304695e+00 2.71762160e+02 2.34747345e+01 8.17302609e+00 1.53694750e+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">-6.9002 -2.1404 -0.0004 -0.0001 0.0005 4.6705 12.8031 22.8186 31.6349</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">12.5689 22.8090 31.6232 37.8375 50.7633 56.2771 61.3322 82.8016 90.0892 110.6696 139.2533 155.6254 161.3502 172.6042 175.0794 189.6976 205.2197 216.4494 226.6568 250.6901 261.5573 275.1536 289.3339 319.7231 328.4611 361.2667 372.1270 396.9905 403.2522 429.9376 458.1349 514.9275 532.0262 534.8036 543.2723 585.4126 596.9673 606.0769 610.3610 621.1315 662.1441 678.6182 689.1448 708.4794 723.3140 738.6931 744.8290 760.1340 768.2873 792.7076 817.1487 829.1892 839.8961 853.0820 857.0605 887.1125 919.1676 931.9464 967.1236 977.6259 984.7731 991.0011 996.3231 1010.3733 1022.1183 1025.9786 1036.5901 1051.6918 1063.7793 1077.9981 1091.0397 1100.0286 1126.3024 1140.6826 1144.6808 1170.7229 1172.4562 1192.2240 1205.8580 1212.3349 1212.9688 1226.6706 1240.0385 1279.0015 1298.3783 1316.1682 1319.6818 1328.1242 1351.4842 1360.3980 1372.7540 1383.4294 1385.6002 1386.5952 1393.1804 1423.4525 1441.6866 1459.9058 1466.2269 1468.4421 1475.1348 1480.3176 1485.0145 1486.8314 1572.9506 1592.1055 1602.4487 1610.8560 1614.6881 1651.5499 2978.1654 2979.3265 2989.2867 3005.0495 3023.6161 3063.8791 3080.5162 3081.0997 3098.3843 3105.0468 3106.4395 3125.0033 3138.0362 3156.1774 3162.9039 3171.9162 3184.1580 3193.3712 3534.1894</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">6.9814 4.8499 5.2730 5.5346 6.5630 5.4288 4.0605 5.1223 4.2327 3.7752 4.9514 6.5369 6.1202 3.1995 3.9304 3.3637 1.5200 1.6987 3.3680 3.1332 3.4386 3.7121 6.4196 3.9074 5.2879 7.9086 3.1882 7.6661 2.8428 5.1588 5.0658 7.2010 3.6689 4.5020 3.7154 3.1044 1.5714 4.5544 4.0430 4.9669 5.2743 8.0651 7.1708 1.6951 6.6298 4.2815 2.9403 2.7711 1.9014 1.7925 5.9369 2.1498 2.6016 6.1650 1.3153 2.3875 1.4643 1.7510 1.3846 1.3758 1.6284 5.8051 1.3194 1.4108 4.1804 2.2601 2.3741 4.9237 2.1595 1.6296 1.6678 2.0127 2.3226 2.6427 2.4017 1.0563 1.3487 1.1369 1.5843 3.7048 3.1014 2.7616 1.3819 1.4232 1.3561 1.3200 2.3723 1.3208 1.4494 1.5464 11.4134 1.3388 3.4337 7.4510 1.2255 2.4387 2.1182 3.5512 1.0607 1.0688 1.1393 1.0457 1.2028 1.6246 7.1419 5.9869 7.3468 9.8842 6.7403 9.2302 1.0728 1.0433 1.0370 1.0700 1.0824 1.0975 1.0995 1.0989 1.0978 1.0942 1.0930 1.0868 1.0928 1.0976 1.0887 1.0961 1.0925 1.0987 1.0644</array>
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                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">338.20639999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H19NO6/c1-3-16(12(2)13-8-5-4-6-9-13)26-19(23)17-14(18(21)22)10-7-11-15(17)20(24)25/h4-12,16,21H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,20,18,19,25,14,15,23,24,8,11,21,22,9,17,26,16,7,3,4,2,5,6,1/E:(5,6)(8,9)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:45OO1OO1O1O1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s1s8;s9;s8;s8;s10;s11;s11;s1s2;s16;s14;s15;s18s19;s17;s7s17;s21;s22;s23s24;s3s4s21;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s20;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
