<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233128</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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="-3.4200"
                        y3="0.02165"
                        z3="1.33852"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.01193"
                        y3="1.74345"
                        z3="-0.28474"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.36042"
                        y3="0.07105"
                        z3="-1.72091"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.17839"
                        y3="1.24563"
                        z3="-0.41055"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.35361"
                        y3="0.3832"
                        z3="-0.74604"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.41641"
                        y3="-0.81194"
                        z3="0.17685"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.58719"
                        y3="1.24372"
                        z3="-0.6301"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.53439"
                        y3="0.33776"
                        z3="-0.26479"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.40641"
                        y3="-0.92109"
                        z3="1.16124"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.52629"
                        y3="1.03435"
                        z3="0.38978"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.01812"
                        y3="0.37805"
                        z3="-0.0470"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.15813"
                        y3="-0.89538"
                        z3="0.40243"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.40072"
                        y3="1.5977"
                        z3="-0.72265"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.67786"
                        y3="-0.9402"
                        z3="0.18973"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.47436"
                        y3="-1.84892"
                        z3="0.0800"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.82416"
                        y3="2.29411"
                        z3="-1.53191"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.4758"
                        y3="-1.99946"
                        z3="2.05737"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.67069"
                        y3="1.83434"
                        z3="0.54419"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.08328"
                        y3="0.90991"
                        z3="-0.88469"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.52414"
                        y3="-2.93347"
                        z3="0.95538"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.95498"
                        y3="3.09947"
                        z3="-1.40034"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.51812"
                        y3="-3.00449"
                        z3="1.94387"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.8725"
                        y3="2.87124"
                        z3="-0.36259"/>
                  <atom elementType="C"
                        id="a24"
                        x3="8.30362"
                        y3="-2.16537"
                        z3="0.85234"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.22354"
                        y3="0.02609"
                        z3="-1.80981"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.00073"
                        y3="1.25799"
                        z3="0.13782"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.75938"
                        y3="0.32986"
                        z3="-1.34969"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.54496"
                        y3="-0.54388"
                        z3="-0.4476"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.78012"
                        y3="0.38937"
                        z3="1.03521"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.93069"
                        y3="-0.89567"
                        z3="1.48585"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.69586"
                        y3="-1.81725"
                        z3="-0.00108"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.2667"
                        y3="1.87589"
                        z3="0.38612"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.42424"
                        y3="1.53462"
                        z3="-1.82437"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.82381"
                        y3="2.55678"
                        z3="-0.37243"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.90642"
                        y3="-0.9447"
                        z3="-0.89419"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.14259"
                        y3="-0.01934"
                        z3="0.59324"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.30508"
                        y3="-1.79333"
                        z3="-0.68918"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.10804"
                        y3="2.47993"
                        z3="-2.33497"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.26221"
                        y3="-2.03309"
                        z3="2.80783"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.36799"
                        y3="1.63165"
                        z3="1.35435"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.21216"
                        y3="-3.73085"
                        z3="0.87211"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.1284"
                        y3="3.91111"
                        z3="-2.1045"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.54438"
                        y3="-3.85498"
                        z3="2.62576"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.7519"
                        y3="3.50929"
                        z3="-0.26729"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.38781"
                        y3="-2.19003"
                        z3="0.69523"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.12878"
                        y3="-2.17345"
                        z3="1.93421"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.89275"
                        y3="-3.09742"
                        z3="0.44757"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <formula concise="C20H23NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2188999999998</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/C20H23NO3/c1-2-3-4-9-14-23-20(22)21-19-15-10-5-7-12-17(15)24-18-13-8-6-11-16(18)19/h5-8,10-13,19,21H,2-4,9,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,12,8,20,21,22,23,11,15,16,17,18,13,6,7,9,10,5,19,4,3,2,1/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:47OOO1NCC3C3CC3C3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;;s1s6;s1s7;s8;s8;s2s11;s12;s6;s7;s9;s10;s2s3s4;s15;s16;s17s20;s18s21;s14;s5;s8;s8;s11;s11;s12;s12;s4;s13;s13;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;/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-24436.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=000233128.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000233128</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">9 10 13 19 19 5 19 32 6 7 25 9 15 10 16 11 12 26 27 17 18 13 28 29 14 30 31 33 34 24 35 36 20 37 21 38 22 39 23 40 22 41 23 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3955 1.3918 1.4635 1.3846 1.2165 1.4958 1.389 1.0197 1.5113 1.5085 1.1296 1.4004 1.4043 1.4021 1.4045 1.5324 1.5346 1.1074 1.108 1.4038 1.4048 1.5249 1.111 1.1081 1.5352 1.107 1.1074 1.1038 1.1052 1.527 1.1078 1.1076 1.3946 1.0965 1.3945 1.0919 1.3929 1.0876 1.3922 1.088 1.4036 1.0885 1.4039 1.0884 1.0904 1.0907 1.0958 1.0959 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">9 13 5 5 19 4 4 4 6 6 7 5 5 9 5 5 10 11 11 11 12 12 26 1 1 6 1 1 7 8 8 8 13 13 28 8 8 8 14 14 30 2 2 2 11 11 33 12 12 12 24 24 35 6 6 20 7 7 21 9 9 22 10 10 23 2 2 3 15 15 22 16 16 23 17 17 20 18 18 21 14 14 14 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">10 19 19 32 32 6 7 25 7 25 25 9 15 15 10 16 16 12 26 27 26 27 27 6 17 17 7 18 18 13 28 29 28 29 29 14 30 31 30 31 31 11 33 34 33 34 34 24 35 36 35 36 36 20 37 37 21 38 38 22 39 39 23 40 40 3 4 4 22 41 41 23 42 42 20 43 43 21 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">117.4144 116.5423 119.8497 117.6178 119.6539 110.5874 107.2378 107.6386 111.7273 109.2594 110.2958 121.3508 120.9271 117.7208 121.2266 121.0124 117.756 111.194 110.069 109.8936 109.7863 109.7227 106.0448 123.3745 113.699 122.9248 123.5979 113.6818 122.7202 111.02 110.3862 110.5851 109.361 109.7301 105.6133 111.4436 110.0122 109.9282 109.8142 109.782 105.7012 109.3476 108.9404 100.4882 112.8253 113.4955 110.9611 111.6527 109.8728 109.9141 109.6805 109.6967 105.8592 120.4638 119.1959 120.3394 120.5395 119.2641 120.1945 117.922 119.9989 122.0788 118.0759 119.8592 122.0647 124.07 108.4091 127.4643 120.442 119.8343 119.7237 120.3869 119.9219 119.6912 120.5152 119.6879 119.7962 120.5186 119.7156 119.7655 111.1806 111.6474 111.6178 107.4103 107.3861 107.3665</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">10 10 9 9 19 19 19 13 13 19 19 19 32 32 32 5 5 32 32 4 4 7 7 25 25 4 4 6 6 25 25 5 5 15 15 5 5 9 9 5 5 16 16 5 5 10 10 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 1 1 6 6 1 1 7 7 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 12 12 12 35 35 35 36 36 36 6 6 37 37 7 7 38 38 9 9 39 39 10 10 40 40 15 15 41 41 16 16 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">9 9 10 10 13 13 13 19 19 5 5 5 5 5 5 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">6 17 7 18 11 33 34 3 4 6 7 25 6 7 25 2 3 2 3 9 15 9 15 9 15 10 16 10 16 10 16 1 17 1 17 20 37 20 37 1 18 1 18 21 38 21 38 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 22 39 22 39 23 40 23 40 2 33 34 2 33 34 2 33 34 24 35 36 24 35 36 24 35 36 45 46 47 45 46 47 45 46 47 22 41 22 41 23 42 23 42 20 43 20 43 21 44 21 44 17 43 17 43 18 44 18 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">7.3635 -172.1739 -7.6818 172.1849 -78.6577 45.0648 161.6909 1.1228 -176.3177 81.5034 -156.4515 -37.7823 -79.2353 42.8099 161.4791 -171.5625 11.1087 -11.2167 171.4546 108.9606 -70.6141 -10.4095 170.0158 -132.7376 47.6877 -111.2154 67.9499 10.115 -170.7197 131.8475 -48.9873 2.1436 -178.3611 -178.2685 1.2268 178.6158 -1.0506 -0.9739 179.3597 -1.5364 178.6087 179.272 -0.5829 -178.7799 0.7297 0.4135 179.9231 -179.4649 -58.0195 58.4861 58.6512 -179.9034 -63.3978 -57.7807 63.6648 -179.8297 -179.9043 -57.8559 58.1461 -57.8561 64.1923 -179.8057 58.312 -179.6396 -63.6376 178.9654 -0.8308 -0.5743 179.6295 -179.5909 0.2833 0.2771 -179.8487 -169.2622 69.3369 -57.9769 68.6934 -52.7075 179.9787 -46.7167 -168.1176 64.5687 179.978 -58.0987 58.0056 57.8153 179.7385 -64.1572 -57.9879 63.9354 -179.9603 179.9615 -60.1028 60.0766 57.9275 177.8631 -61.9574 -57.9409 61.9948 -177.8258 0.1108 -179.906 179.7734 -0.2434 0.0437 179.9613 -179.4614 0.4563 -0.3429 179.9404 179.4488 -0.2678 0.2043 -179.9666 -179.667 0.1621 0.5703 -179.7133 -179.4129 0.3035 -0.3633 179.8077 179.7189 -0.1101</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">269</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18145 NPrTT= 92379 LenC2= 14445 LenP2D= 44308.</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= 286 RedAO= T EigKep= 5.44D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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 7 out of a maximum of 269</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="135">0.00294 0.00304 0.00327 0.00378 0.00409 0.00449 0.00666 0.00751 0.00915 0.01387 0.01508 0.01699 0.01735 0.01868 0.01920 0.02010 0.02014 0.02071 0.02073 0.02076 0.02082 0.02102 0.02104 0.02109 0.02110 0.02118 0.02120 0.02137 0.02141 0.03415 0.03494 0.03503 0.03647 0.04743 0.04775 0.04806 0.04824 0.04954 0.05006 0.05486 0.05551 0.05708 0.06509 0.06583 0.06925 0.08205 0.08307 0.08380 0.08420 0.11711 0.12109 0.12190 0.12230 0.12275 0.13818 0.15145 0.15979 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16041 0.16299 0.20623 0.21284 0.21811 0.21903 0.21910 0.21999 0.22004 0.22083 0.22372 0.22602 0.22960 0.24447 0.24506 0.24707 0.25054 0.25103 0.25432 0.27452 0.28962 0.29072 0.29575 0.29909 0.30072 0.30743 0.31335 0.31745 0.32447 0.32618 0.32814 0.32842 0.32858 0.32875 0.32900 0.32920 0.32975 0.33131 0.33341 0.34086 0.34127 0.34148 0.34222 0.34598 0.34744 0.34779 0.34988 0.35020 0.35055 0.35102 0.38729 0.38871 0.41294 0.41506 0.41623 0.43569 0.43990 0.44416 0.44940 0.45558 0.45656 0.45925 0.45948 0.46172 0.46410 0.46580 0.48007 0.50392 0.82250</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.52667390D-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">0.00198445 0.00000164 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000477 0.00000469 0.00000469</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="259">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000213 0.000025 0.008561 0.001985</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">-5.835658e-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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">9 10 13 19 19 5 19 32 6 7 25 9 15 10 16 11 12 26 27 17 18 13 28 29 14 30 31 33 34 24 35 36 20 37 21 38 22 39 23 40 22 41 23 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4151 1.4117 1.4903 1.4064 1.2626 1.4877 1.3756 1.0216 1.5288 1.5239 1.1061 1.4144 1.4176 1.4161 1.417 1.5468 1.5457 1.1104 1.1098 1.4118 1.413 1.5342 1.1069 1.1075 1.5456 1.1101 1.1099 1.105 1.1031 1.5441 1.1092 1.1093 1.4095 1.0963 1.4089 1.0965 1.4083 1.094 1.4076 1.094 1.418 1.0948 1.4182 1.0947 1.0953 1.0953 1.1055 1.1065 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">9 13 5 5 19 4 4 4 6 6 7 5 5 9 5 5 10 11 11 11 12 12 26 1 1 6 1 1 7 8 8 8 13 13 28 8 8 8 14 14 30 2 2 2 11 11 33 12 12 12 24 24 35 6 6 20 7 7 21 9 9 22 10 10 23 2 2 3 15 15 22 16 16 23 17 17 20 18 18 21 14 14 14 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">10 19 19 32 32 6 7 25 7 25 25 9 15 15 10 16 16 12 26 27 26 27 27 6 17 17 7 18 18 13 28 29 28 29 29 14 30 31 30 31 31 11 33 34 33 34 34 24 35 36 35 36 36 20 37 37 21 38 38 22 39 39 23 40 40 3 4 4 22 41 41 23 42 42 20 43 43 21 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">118.2492 115.5901 121.9024 119.3963 118.5084 111.6806 109.6777 104.341 111.6539 108.8912 110.3509 121.5338 120.5178 117.9267 121.4366 120.6732 117.8662 112.6009 109.6188 109.5852 109.1632 109.2197 106.464 122.5547 115.5353 121.9076 122.8079 115.4974 121.6947 111.9367 109.6208 109.7213 109.0023 109.0943 107.3517 113.2931 109.2979 109.2795 109.2267 109.2318 106.2713 110.985 108.718 103.8444 111.1643 111.6853 110.1761 112.8617 109.1875 109.2 109.5652 109.526 106.2861 121.0687 118.3865 120.5435 121.338 118.4843 120.1729 119.1601 118.9799 121.8578 119.336 118.839 121.8237 124.7481 109.4299 125.817 119.7966 120.0416 120.1618 119.6095 120.1551 120.2353 120.1235 119.6269 120.2476 120.1483 119.6515 120.1993 111.5237 110.9774 110.9981 107.7941 107.7785 107.5981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">10 10 9 9 19 19 19 13 13 19 19 19 32 32 32 5 5 32 32 4 4 7 7 25 25 4 4 6 6 25 25 5 5 15 15 5 5 9 9 5 5 16 16 5 5 10 10 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 1 1 6 6 1 1 7 7 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 12 12 12 35 35 35 36 36 36 6 6 37 37 7 7 38 38 9 9 39 39 10 10 40 40 15 15 41 41 16 16 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">9 9 10 10 13 13 13 19 19 5 5 5 5 5 5 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">6 17 7 18 11 33 34 3 4 6 7 25 6 7 25 2 3 2 3 9 15 9 15 9 15 10 16 10 16 10 16 1 17 1 17 20 37 20 37 1 18 1 18 21 38 21 38 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 22 39 22 39 23 40 23 40 2 33 34 2 33 34 2 33 34 24 35 36 24 35 36 24 35 36 45 46 47 45 46 47 45 46 47 22 41 22 41 23 42 23 42 20 43 20 43 21 44 21 44 17 43 17 43 18 44 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">7.1798 -172.2688 -7.6807 172.2542 -87.9846 34.5799 151.8746 -4.9517 175.8192 94.9402 -140.7347 -22.5286 -79.9359 44.3893 162.5953 -179.5011 1.28 -4.5812 176.2 110.2661 -68.0015 -12.9442 168.7882 -135.04 46.6923 -111.8698 66.3082 12.4709 -169.3511 133.7233 -48.0987 3.7719 -176.8142 -177.9172 1.4967 177.2732 -2.3126 -1.0556 179.3585 -2.8164 177.2527 178.9562 -0.9748 -177.6651 1.5405 0.5765 179.7821 179.0606 -59.8594 57.7952 57.3342 178.4142 -63.9311 -59.1647 61.9153 179.57 -179.9582 -57.9106 58.0011 -57.9737 64.0738 -180.0145 58.0601 -179.8923 -63.9806 178.6472 -0.8204 -0.8054 179.7271 -179.3237 0.2759 0.612 -179.7884 -176.0998 62.7645 -60.7383 62.4631 -58.6725 177.8247 -54.4733 -175.6089 60.8883 179.7651 -58.1261 57.6975 57.6778 179.7867 -64.3898 -58.1675 63.9413 179.7648 -179.8602 -59.6591 59.9444 58.2436 178.4447 -61.9519 -57.9761 62.2251 -178.1715 -0.0538 179.9595 179.5232 -0.4635 0.1727 -179.9514 -179.0197 0.8562 -0.3558 -179.8451 179.0959 -0.3935 0.17 179.8281 -179.4172 0.2409 0.7765 -179.7374 -179.2368 0.2493 -0.5546 179.7892 179.5696</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.419997"
                                 y3="0.021646"
                                 z3="1.338518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.011934"
                                 y3="1.743451"
                                 z3="-0.284735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.360421"
                                 y3="0.071045"
                                 z3="-1.72091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.178393"
                                 y3="1.245634"
                                 z3="-0.410552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.353607"
                                 y3="0.383201"
                                 z3="-0.746042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.416411"
                                 y3="-0.811943"
                                 z3="0.176849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.587185"
                                 y3="1.243722"
                                 z3="-0.630104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.534395"
                                 y3="0.337756"
                                 z3="-0.264794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.40641"
                                 y3="-0.921088"
                                 z3="1.161242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.526288"
                                 y3="1.034346"
                                 z3="0.389777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.018122"
                                 y3="0.378053"
                                 z3="-0.046998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.158135"
                                 y3="-0.895381"
                                 z3="0.402432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.400718"
                                 y3="1.597702"
                                 z3="-0.722649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.677858"
                                 y3="-0.940198"
                                 z3="0.189732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.474355"
                                 y3="-1.848924"
                                 z3="0.0800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.824155"
                                 y3="2.294109"
                                 z3="-1.531913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.475795"
                                 y3="-1.999458"
                                 z3="2.057371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.670691"
                                 y3="1.834344"
                                 z3="0.544191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.083284"
                                 y3="0.909905"
                                 z3="-0.884685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.52414"
                                 y3="-2.933468"
                                 z3="0.955383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.954981"
                                 y3="3.099468"
                                 z3="-1.40034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.518119"
                                 y3="-3.004491"
                                 z3="1.943871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.872502"
                                 y3="2.87124"
                                 z3="-0.362586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.303624"
                                 y3="-2.16537"
                                 z3="0.852337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.223535"
                                 y3="0.026093"
                                 z3="-1.809807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.00073"
                                 y3="1.257991"
                                 z3="0.137816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.759381"
                                 y3="0.329858"
                                 z3="-1.349692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.544958"
                                 y3="-0.543881"
                                 z3="-0.447595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.780118"
                                 y3="0.389374"
                                 z3="1.035215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.930688"
                                 y3="-0.895665"
                                 z3="1.485854">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.695864"
                                 y3="-1.817252"
                                 z3="-0.001078">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.266698"
                                 y3="1.875888"
                                 z3="0.386123">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.424235"
                                 y3="1.534618"
                                 z3="-1.82437">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.823809"
                                 y3="2.556782"
                                 z3="-0.372425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.90642"
                                 y3="-0.944701"
                                 z3="-0.894192">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.142589"
                                 y3="-0.019339"
                                 z3="0.593239">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.305084"
                                 y3="-1.793332"
                                 z3="-0.689178">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.108037"
                                 y3="2.479931"
                                 z3="-2.334967">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.262213"
                                 y3="-2.033095"
                                 z3="2.807826">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.367989"
                                 y3="1.631653"
                                 z3="1.35435">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.21216"
                                 y3="-3.73085"
                                 z3="0.87211">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.128401"
                                 y3="3.911109"
                                 z3="-2.104497">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.544375"
                                 y3="-3.854978"
                                 z3="2.625758">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.751899"
                                 y3="3.509285"
                                 z3="-0.267293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.387811"
                                 y3="-2.190028"
                                 z3="0.695232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.128782"
                                 y3="-2.173445"
                                 z3="1.934208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.892752"
                                 y3="-3.097418"
                                 z3="0.447567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C20H23NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2188999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO3/c1-2-3-4-9-14-23-20(22)21-19-15-10-5-7-12-17(15)24-18-13-8-6-11-16(18)19/h5-8,10-13,19,21H,2-4,9,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,12,8,20,21,22,23,11,15,16,17,18,13,6,7,9,10,5,19,4,3,2,1/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:47OOO1NCC3C3CC3C3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;;s1s6;s1s7;s8;s8;s2s11;s12;s6;s7;s9;s10;s2s3s4;s15;s16;s17s20;s18s21;s14;s5;s8;s8;s11;s11;s12;s12;s4;s13;s13;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="286">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="286">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4687 0.9674 0.8370</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3624</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.7671 -133.9500 -141.9473</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3271 -0.4819 -6.4398</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4544 1.2714 -6.7258 -4.3271 -0.4819 -6.4398</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-154.0851 -53.1397 -14.9905 -73.5802 38.3219 -0.1222 -64.9980 -15.3270 -5.5119 13.9136</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13272.6597 -2692.8247 -1056.7206 873.2329 -127.8697 925.7036 417.5000 1.9863 470.9855 -2602.5736 -2427.5570 -572.8358 152.4315 6.9324 356.8085</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="-3.65437"
                                 y3="-0.012613"
                                 z3="1.28915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.003468"
                                 y3="1.71169"
                                 z3="-0.196689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.26936"
                                 y3="0.115402"
                                 z3="-1.780665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.175337"
                                 y3="1.07122"
                                 z3="-0.193696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.390281"
                                 y3="0.32404"
                                 z3="-0.616725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.60596"
                                 y3="-0.929756"
                                 z3="0.231002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.601747"
                                 y3="1.247536"
                                 z3="-0.573191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.61386"
                                 y3="0.326601"
                                 z3="-0.353874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.67659"
                                 y3="-1.026037"
                                 z3="1.150214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.63935"
                                 y3="1.060562"
                                 z3="0.372124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.133624"
                                 y3="0.447133"
                                 z3="0.078348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.375012"
                                 y3="-0.765659"
                                 z3="0.431588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.399018"
                                 y3="1.550514"
                                 z3="-0.694088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.85684"
                                 y3="-0.899079"
                                 z3="0.012881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.707655"
                                 y3="-2.022733"
                                 z3="0.14123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.703664"
                                 y3="2.348518"
                                 z3="-1.459451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.844995"
                                 y3="-2.152613"
                                 z3="1.984229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.736732"
                                 y3="1.946808"
                                 z3="0.454954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.041658"
                                 y3="0.887791"
                                 z3="-0.808235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.862697"
                                 y3="-3.160686"
                                 z3="0.958301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.793527"
                                 y3="3.239362"
                                 z3="-1.399052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.931442"
                                 y3="-3.220039"
                                 z3="1.888347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.810635"
                                 y3="3.037639"
                                 z3="-0.431551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.60899"
                                 y3="-1.988649"
                                 z3="0.807489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.175894"
                                 y3="0.019614"
                                 z3="-1.658255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.124828"
                                 y3="1.301884"
                                 z3="-0.210104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.667302"
                                 y3="0.100482"
                                 z3="-1.439043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.617063"
                                 y3="-0.516978"
                                 z3="-0.091713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.077496"
                                 y3="0.66515"
                                 z3="1.16272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.320714"
                                 y3="-0.541771"
                                 z3="1.517509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.865654"
                                 y3="-1.741463"
                                 z3="0.289407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.221517"
                                 y3="1.681737"
                                 z3="0.62409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.366329"
                                 y3="1.326337"
                                 z3="-1.775614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.855701"
                                 y3="2.540169"
                                 z3="-0.524306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.910215"
                                 y3="-1.126583"
                                 z3="-1.071391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.364373"
                                 y3="0.077582"
                                 z3="0.151171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.118771"
                                 y3="-1.960577"
                                 z3="-0.576477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.904022"
                                 y3="2.504959"
                                 z3="-2.193173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.687958"
                                 y3="-2.174851"
                                 z3="2.681238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.510478"
                                 y3="1.759901"
                                 z3="1.2054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.159421"
                                 y3="-3.995562"
                                 z3="0.874484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.853169"
                                 y3="4.083212"
                                 z3="-2.09382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.056348"
                                 y3="-4.09893"
                                 z3="2.529957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.660411"
                                 y3="3.726211"
                                 z3="-0.37377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.666029"
                                 y3="-2.063523"
                                 z3="0.492449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.594078"
                                 y3="-1.769441"
                                 z3="1.891942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.141511"
                                 y3="-2.980612"
                                 z3="0.660258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C20H23NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2188999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO3/c1-2-3-4-9-14-23-20(22)21-19-15-10-5-7-12-17(15)24-18-13-8-6-11-16(18)19/h5-8,10-13,19,21H,2-4,9,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,12,8,20,21,22,23,11,15,16,17,18,13,6,7,9,10,5,19,4,3,2,1/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:47OOO1NCC3C3CC3C3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;;s1s6;s1s7;s8;s8;s2s11;s12;s6;s7;s9;s10;s2s3s4;s15;s16;s17s20;s18s21;s14;s5;s8;s8;s11;s11;s12;s12;s4;s13;s13;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.332675 6.165430 3.906791 9.040367 11.597626 7.808202 12.899059 7.223038 2.175534 7.518804 3.441098 5.985213 8.410257 1.094688 8.537456 2.184743 14.162997 4.885729 10.528276 10.340708 8.998586 9.229499 11.744788 11.578520 5.132545 7.734517 8.016921 12.905988 13.051950 7.389589 2.509965 7.873488 4.362259 9.365959 0.000000 4.559744 7.594735 6.884940 6.138968 5.468814 3.941029 6.205779 9.313104 3.425064 5.812271 8.061813 9.306002 8.489506 10.716624 3.440288 7.609467 2.169777 6.931165 6.753410 2.185225 8.503260 1.095315 8.202880 11.007707 5.939590 10.178819 9.645869 7.203549 7.886054 9.157161 8.563634 6.357283 8.796413 9.399919 11.006222 11.475770 4.353577 8.120499 2.527275 6.929024 2.519843 9.568455 0.000000 4.557226 7.926203 7.939712 6.096511 5.465144 6.203414 3.941956 11.775692 5.814600 3.427350 10.338273 12.871554 9.322527 14.291917 7.605615 3.437890 6.931616 2.169387 7.291304 8.498342 2.184829 8.201998 1.095258 15.416576 5.958158 12.033121 11.941432 10.205671 10.322681 12.858458 12.774406 5.895521 9.444924 9.590920 14.429073 14.501125 8.110462 4.348809 6.931535 2.526387 9.562677 2.520346 9.091410 0.000000 13.500888 8.569830 8.967653 10.351323 11.365417 11.331881 12.751354 4.780065 12.403599 13.667753 6.089530 3.538211 7.331067 2.204332 10.379707 13.277248 12.599962 14.950708 9.207703 10.595983 14.589654 11.738287 15.376912 1.105526 11.247767 4.935549 4.939978 6.270808 6.255127 3.815444 3.819397 10.573923 7.504764 7.482491 2.531073 2.528855 9.607462 12.725944 13.532633 15.666947 10.020887 15.074476 12.070975 16.406435 0.000000 12.388473 7.740594 8.407863 9.451025 10.505403 10.368441 11.854347 4.280045 11.319486 12.648143 5.300752 2.839800 6.685679 2.198164 9.468441 12.483125 11.445860 13.913517 8.449313 9.604054 13.761232 10.625008 14.428893 1.106487 10.547842 4.466411 4.812285 5.502202 5.182520 2.610663 3.164364 9.551586 7.096772 6.845671 3.108421 2.548440 8.829521 12.048600 12.314047 14.555621 9.089256 14.320398 10.920858 15.444290 1.787217 0.000000 12.179791 7.773521 7.922743 9.290669 10.168896 9.970128 11.611039 4.284290 11.004168 12.458041 5.305771 2.842326 6.697506 2.198389 8.915977 12.268276 11.096927 13.790241 8.217598 9.010939 13.615211 10.150364 14.323738 1.106437 10.059368 4.812931 4.474585 5.206302 5.482724 3.161981 2.617736 9.574917 6.876456 7.088750 2.547456 3.108277 8.181340 11.796028 12.027881 14.461896 8.365493 14.189957 10.427978 15.379978 1.787000 1.785720 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3987213 0.0939545 0.0791930</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= 268 268 268 268 268 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18145 NPrTT= 92379 LenC2= 14219 LenP2D= 43519.</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= 286 RedAO= T EigKep= 5.87D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 266 266 267 267 267 MxSgAt= 47 MxSgA2= 47.</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">-1054.51603173886</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.54206577092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026034032053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.84281056574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300744794821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.81412038954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028690176200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.97536893695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161248547412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.98929248286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013923545907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.99042304897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001130566118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.99065652307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233474092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.99066557003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009046959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.99102152296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000355952936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.99102089113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000631828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.99102272910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001837967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.99102311285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000383749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.99102315872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.99102316250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.99102316274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.99102316279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.99102316281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1054.99102316</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.050652577925e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.347775159719e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.297363471976e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854289633.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267464 IEndB=      267464 NGot=   939524096 MDV=    97054272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054272 LenY=    96972035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.84394511e-01 3.80587333e-01 3.29302746e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002345272 -0.000088237 0.003616535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008465401 0.012770340 0.009501247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009323280 -0.044822849 -0.045227581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001935414 -0.013353565 -0.009974594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006194547 0.003409568 -0.009248354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002836456 0.000538998 -0.004535402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324733 -0.004778128 -0.002802724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002027352 -0.002637637 0.001279451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005221928 -0.004770060 0.009824739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009068272 0.002639777 0.005849241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000354784 -0.002362651 -0.002691667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003388784 0.002665281 -0.002771717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001233793 0.004222191 0.005291470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000580851 -0.000644624 0.000194085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007700816 -0.001294131 -0.007636139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004072370 0.000479309 -0.004672679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001169577 0.000361848 0.000052644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000269294 0.000962055 -0.000039800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021915694 0.044425515 0.038503603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007631975 -0.007817642 -0.000490519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001171594 0.008861111 -0.007942155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000119741 -0.010022293 0.008162810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010157824 0.007562697 0.001268073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005961554 -0.001697270 0.000026934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002475658 0.006714574 0.013191697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000516824 0.000942156 0.001461292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000231730 -0.000978502 -0.001030408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002143334 0.003018249 -0.001066703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001389513 0.003446941 0.000020530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000201557 0.001270540 0.001735234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000195598 -0.000734755 -0.001662229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002264785 0.002285784 0.000107467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003060472 -0.001026125 -0.000954883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007137469 -0.003425261 -0.002725741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000876221 -0.000228761 -0.001052091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000579575 0.001086052 0.000877024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001438988 0.000303971 0.000258077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002309668 -0.000157374 -0.001530441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003264525 0.000956472 0.002003577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001449298 -0.001709328 0.002864958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003030097 -0.003283570 -0.000473117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000656500 0.003316630 -0.003008472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228224 -0.002932607 0.002154238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002765761 0.001928366 0.000169504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006904130 -0.000934860 -0.000500470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001664591 0.000709496 0.006573529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003130091 -0.005177693 -0.002950074</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045227581</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008697798</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">-1055.00354147640</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00368637480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144898400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00367527661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011098190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00368788518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012608571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00350721015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000180675034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00350858915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001379000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00350833113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000258017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00350895282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000621692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00350897775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00350897992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00350898038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00350898041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00350898044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1055.00350898</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">1.049707828647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.282777120773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.265409171430e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854289633.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267464 IEndB=      267464 NGot=   939524096 MDV=    97054272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054272 LenY=    96972035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="286">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="286">-18.815390 -18.794307 -18.743143 -14.029116 -10.041702 -9.976641 -9.973126 -9.963638 -9.947587 -9.927374 -9.922276 -9.917489 -9.916136 -9.914478 -9.913783 -9.911804 -9.911374 -9.909019 -9.907480 -9.893500 -9.893236 -9.888796 -9.888331 -9.879483 -1.001436 -0.999674 -0.920887 -0.857948 -0.792226 -0.782869 -0.732663 -0.724100 -0.701494 -0.693816 -0.685174 -0.668050 -0.647473 -0.621897 -0.585370 -0.584123 -0.569015 -0.545372 -0.542414 -0.527412 -0.515101 -0.512942 -0.502660 -0.484837 -0.461300 -0.440879 -0.436648 -0.426358 -0.421532 -0.419655 -0.406665 -0.405394 -0.398621 -0.390513 -0.389823 -0.384149 -0.381487 -0.369946 -0.369351 -0.359135 -0.353660 -0.343595 -0.342774 -0.341247 -0.336379 -0.324811 -0.320382 -0.310530 -0.308576 -0.302737 -0.298313 -0.289362 -0.285150 -0.284214 -0.278774 -0.275276 -0.242111 -0.240938 -0.238283 -0.235210 -0.225562 -0.214678 -0.195443 -0.057634 -0.048347 -0.040845 -0.023508 -0.002613 0.049394 0.055490 0.078290 0.084521 0.085540 0.089232 0.092376 0.093980 0.100877 0.109663 0.110787 0.125405 0.128692 0.130036 0.133953 0.135708 0.139819 0.143165 0.147921 0.151507 0.152173 0.156774 0.164854 0.172860 0.176469 0.179305 0.181063 0.189428 0.190392 0.195020 0.195743 0.205491 0.209684 0.214083 0.218482 0.225004 0.227594 0.231741 0.235762 0.240153 0.246464 0.252327 0.256030 0.259861 0.266481 0.269961 0.277400 0.278966 0.281736 0.283347 0.290171 0.304667 0.305621 0.308967 0.310483 0.313256 0.321013 0.326187 0.330366 0.335464 0.338627 0.344373 0.347461 0.353812 0.356441 0.357813 0.360249 0.362113 0.363190 0.368428 0.376828 0.379855 0.385514 0.396149 0.397025 0.401187 0.407127 0.410437 0.419342 0.423291 0.431114 0.439723 0.447493 0.457517 0.465470 0.472212 0.474285 0.482917 0.486153 0.488136 0.496355 0.502005 0.505363 0.518718 0.523950 0.532952 0.545943 0.562378 0.598022 0.602700 0.606742 0.610852 0.615097 0.624005 0.630646 0.638698 0.658534 0.669012 0.691001 0.694226 0.697331 0.706233 0.756947 0.773454 0.797524 0.805572 0.817025 0.822877 0.836628 0.841033 0.854266 0.866143 0.879825 0.889110 0.908082 0.918478 0.928583 0.946473 0.950234 0.954215 0.960656 0.963101 0.980719 0.994754 0.998624 1.002412 1.003128 1.011506 1.027185 1.051696 1.072763 1.078267 1.081701 1.084334 1.102893 1.120323 1.131621 1.134760 1.145156 1.155385 1.163483 1.167331 1.179915 1.192479 1.198098 1.216459 1.256174 1.258351 1.274325 1.295530 1.336518 1.349829 1.438812 1.457388 1.484958 1.493114 1.514629 1.707349 1.746219 1.774743 22.281984 22.384804 22.391430 22.481509 22.518757 22.544064 22.552169 22.562987 22.579256 22.600036 22.627781 22.641681 22.663828 22.668453 22.671516 22.678011 22.679530 22.720708 22.776749 22.782417 31.508315 41.527700 41.549408 41.553926</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.049707828647D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3698.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T19:57:12.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.259909 -0.278630 -0.266064 -0.371388 -0.336321 0.371560 0.322215 -0.380620 0.088797 0.091664 -0.374046 -0.357238 -0.328817 -0.357330 -0.381427 -0.379574 -0.370791 -0.369734 0.277229 -0.269955 -0.261240 -0.219114 -0.216617 -0.708467 0.279598 0.193344 0.198814 0.238329 0.210097 0.193529 0.197006 0.325444 0.228874 0.219816 0.197956 0.196493 0.287543 0.254117 0.265390 0.266815 0.232910 0.233575 0.234147 0.235659 0.218767 0.213421 0.214173</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="286">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</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="286">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="286">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="286">1.13229 0.85937 0.94405 0.90932 1.19508 1.05513 1.19510 0.36878 0.23777 0.37902 1.13237 0.85934 0.94737 0.89308 0.98499 1.20983 1.22721 0.19998 0.40868 0.43149 1.13251 0.85921 0.96986 0.86054 1.26443 1.07612 1.04586 0.43388 0.35276 0.30725 1.15914 0.83112 0.82298 0.70447 0.95318 1.10328 1.06053 0.10681 0.35127 0.27011 1.17428 0.81395 0.72119 0.70684 0.80692 0.86356 0.94931 0.01390 0.07139 0.21196 1.17431 0.81394 0.74850 0.37768 0.87569 0.89165 0.84487 -0.03814 -0.05659 0.00219 1.17429 0.81393 0.74472 0.40308 0.87238 0.87842 0.86590 -0.09890 0.02003 0.01217 1.17430 0.81425 0.72300 0.62349 0.85864 0.89403 0.90069 0.07131 0.14161 0.16221 1.17442 0.81378 0.76885 0.36657 0.82211 0.82161 0.89835 0.12884 0.01474 0.08609 1.17442 0.81379 0.76913 0.36322 0.93439 0.79732 0.80942 0.01641 0.06905 0.14286 1.17428 0.81422 0.72662 0.60784 0.86984 0.89407 0.90266 0.08586 0.13751 0.15664 1.17432 0.81424 0.72527 0.61227 0.86668 0.88860 0.89418 0.06491 0.14654 0.16373 1.17445 0.81411 0.74736 0.62996 0.68500 0.94788 0.94041 0.03620 0.17111 0.16567 1.17431 0.81429 0.72461 0.60698 0.86146 0.89062 0.89726 0.08735 0.13542 0.16276 1.17438 0.81401 0.75287 0.57538 0.87780 0.88397 0.85323 0.20729 0.04194 0.19711 1.17439 0.81402 0.75281 0.56526 0.89642 0.86181 0.85484 0.15846 0.08968 0.20380 1.17434 0.81408 0.74998 0.54448 0.89322 0.88027 0.85755 0.16539 0.07202 0.20748 1.17434 0.81408 0.74997 0.54564 0.88401 0.87051 0.87572 0.17800 0.09249 0.17432 1.17451 0.81431 0.80090 0.13746 0.84315 0.80255 0.82593 0.07674 0.12128 0.11576 1.17439 0.81414 0.75172 0.53382 0.87107 0.90325 0.83775 0.12953 0.13830 0.10794 1.17439 0.81415 0.75198 0.53019 0.87127 0.88166 0.85982 0.04046 0.17743 0.15790 1.17442 0.81415 0.75571 0.54029 0.85728 0.89989 0.84495 0.04814 0.13114 0.15352 1.17442 0.81415 0.75586 0.54119 0.88982 0.86991 0.84207 0.13202 0.12472 0.07327 1.17426 0.81436 0.72498 0.68449 0.90650 0.89077 0.90181 0.20935 0.18383 0.20415 0.50707 0.20570 0.51332 0.30032 0.51288 0.29021 0.51179 0.26468 0.51205 0.28200 0.51330 0.29766 0.51329 0.29381 0.48798 0.18687 0.50978 0.25604 0.51597 0.26478 0.51399 0.28924 0.51411 0.29139 0.51215 0.21277 0.51479 0.23667 0.51156 0.23018 0.51134 0.22894 0.51560 0.25414 0.51542 0.25305 0.51554 0.25221 0.51535 0.25101 0.51131 0.27251 0.51087 0.27930 0.51085 0.27834</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.275904 -0.294346 -0.302407 -0.362910 -0.333300 0.365879 0.313975 -0.363516 0.104658 0.109995 -0.369554 -0.350743 -0.312139 -0.355056 -0.377984 -0.371491 -0.358808 -0.359083 0.287409 -0.261895 -0.259256 -0.219484 -0.217438 -0.694496 0.287227 0.186361 0.196910 0.223522 0.205954 0.189038 0.192898 0.325146 0.234186 0.219251 0.196777 0.194502 0.275074 0.248547 0.258256 0.259727 0.230261 0.231536 0.232249 0.233646 0.216183 0.209827 0.210817</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">2.35660389e-01 3.71019686e-01 4.34215094e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5990 0.9430 1.1037</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5704</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.8508 -131.7976 -144.2186</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3288 -0.7446 -6.7364</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.1049 3.1581 -9.2629 -4.3288 -0.7446 -6.7364</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-123.9666 -50.0098 -15.6281 -74.0974 38.9481 1.5817 -58.6957 -12.8856 -6.9086 17.8284</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13933.2127 -2809.6388 -1031.8797 752.2684 -75.6083 805.9134 390.2644 64.6480 491.7167 -2724.5426 -2559.1189 -597.0910 148.1540 15.0092 330.1862</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1055.003509</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.35E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.39E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.5388103,2.347933,-6.8867433,-3.2183832,-0.5535674,-5.00834</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H23N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2356604 0.3710197 0.4342151</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.65436969"
                        y3="-0.01261276"
                        z3="1.28914985">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000020507 -0.000011484 -0.000062686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019128 -0.000002048 -0.000008262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000025638 0.000159419 0.000147562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000027561 0.000100465 0.000006505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000046236 0.000011504 -0.000038915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000062428 -0.000021193 0.000075828</array>
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
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                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a8 a11" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
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                  <scalar units="unit:dalton">302.2188999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H23NO3/c1-2-3-4-9-14-23-20(22)21-19-15-10-5-7-12-17(15)24-18-13-8-6-11-16(18)19/h5-8,10-13,19,21H,2-4,9,14H2,1H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233128</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H23NO3)]</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">
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                        x3="6.37501"
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                        x3="3.39902"
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                        z3="-0.69409"/>
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                        x3="7.85684"
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                        x3="-0.70766"
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                  <atom elementType="C"
                        id="a17"
                        x3="-2.8450"
                        y3="-2.15261"
                        z3="1.98423"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.73673"
                        y3="1.94681"
                        z3="0.45495"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.04166"
                        y3="0.88779"
                        z3="-0.80824"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.8627"
                        y3="-3.16069"
                        z3="0.9583"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.79353"
                        y3="3.23936"
                        z3="-1.39905"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.93144"
                        y3="-3.22004"
                        z3="1.88835"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.81064"
                        y3="3.03764"
                        z3="-0.43155"/>
                  <atom elementType="C"
                        id="a24"
                        x3="8.60899"
                        y3="-1.98865"
                        z3="0.80749"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.17589"
                        y3="0.01961"
                        z3="-1.65826"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.12483"
                        y3="1.30188"
                        z3="-0.2101"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.6673"
                        y3="0.10048"
                        z3="-1.43904"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.61706"
                        y3="-0.51698"
                        z3="-0.09171"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.0775"
                        y3="0.66515"
                        z3="1.16272"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.32071"
                        y3="-0.54177"
                        z3="1.51751"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.86565"
                        y3="-1.74146"
                        z3="0.28941"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.22152"
                        y3="1.68174"
                        z3="0.62409"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.36633"
                        y3="1.32634"
                        z3="-1.77561"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.8557"
                        y3="2.54017"
                        z3="-0.52431"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.91021"
                        y3="-1.12658"
                        z3="-1.07139"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.36437"
                        y3="0.07758"
                        z3="0.15117"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.11877"
                        y3="-1.96058"
                        z3="-0.57648"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.90402"
                        y3="2.50496"
                        z3="-2.19317"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.68796"
                        y3="-2.17485"
                        z3="2.68124"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.51048"
                        y3="1.7599"
                        z3="1.2054"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.15942"
                        y3="-3.99556"
                        z3="0.87448"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.85317"
                        y3="4.08321"
                        z3="-2.09382"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.05635"
                        y3="-4.09893"
                        z3="2.52996"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.66041"
                        y3="3.72621"
                        z3="-0.37377"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.66603"
                        y3="-2.06352"
                        z3="0.49245"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.59408"
                        y3="-1.76944"
                        z3="1.89194"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.14151"
                        y3="-2.98061"
                        z3="0.66026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <formula concise="C20H23NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2188999999998</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/C20H23NO3/c1-2-3-4-9-14-23-20(22)21-19-15-10-5-7-12-17(15)24-18-13-8-6-11-16(18)19/h5-8,10-13,19,21H,2-4,9,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,12,8,20,21,22,23,11,15,16,17,18,13,6,7,9,10,5,19,4,3,2,1/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:47OOO1NCC3C3CC3C3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;;s1s6;s1s7;s8;s8;s2s11;s12;s6;s7;s9;s10;s2s3s4;s15;s16;s17s20;s18s21;s14;s5;s8;s8;s11;s11;s12;s12;s4;s13;s13;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;/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-966.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=000233128-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000233128</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000234 0.000056 0.079540 0.025203</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.519391e-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">1912.6566397961</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-3.65437"
                                 y3="-0.012613"
                                 z3="1.28915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.003468"
                                 y3="1.71169"
                                 z3="-0.196689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.26936"
                                 y3="0.115402"
                                 z3="-1.780665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.175337"
                                 y3="1.07122"
                                 z3="-0.193696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.390281"
                                 y3="0.32404"
                                 z3="-0.616725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.60596"
                                 y3="-0.929756"
                                 z3="0.231002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.601747"
                                 y3="1.247536"
                                 z3="-0.573191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.61386"
                                 y3="0.326601"
                                 z3="-0.353874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.67659"
                                 y3="-1.026037"
                                 z3="1.150214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.63935"
                                 y3="1.060562"
                                 z3="0.372124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.133624"
                                 y3="0.447133"
                                 z3="0.078348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.375012"
                                 y3="-0.765659"
                                 z3="0.431588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.399018"
                                 y3="1.550514"
                                 z3="-0.694088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.85684"
                                 y3="-0.899079"
                                 z3="0.012881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.707655"
                                 y3="-2.022733"
                                 z3="0.14123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.703664"
                                 y3="2.348518"
                                 z3="-1.459451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.844995"
                                 y3="-2.152613"
                                 z3="1.984229">
                              <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 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C20H23NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2188999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO3/c1-2-3-4-9-14-23-20(22)21-19-15-10-5-7-12-17(15)24-18-13-8-6-11-16(18)19/h5-8,10-13,19,21H,2-4,9,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,12,8,20,21,22,23,11,15,16,17,18,13,6,7,9,10,5,19,4,3,2,1/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:47OOO1NCC3C3CC3C3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;;s1s6;s1s7;s8;s8;s2s11;s12;s6;s7;s9;s10;s2s3s4;s15;s16;s17s20;s18s21;s14;s5;s8;s8;s11;s11;s12;s12;s4;s13;s13;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.627629 3.452895 6.780384 2.192360 6.174132 12.440279 5.473330 10.804551 10.472571 7.987561 8.406770 10.207582 9.858001 5.578651 9.049023 9.455883 12.235142 12.519320 5.014958 6.988772 0.000000 2.567870 7.643792 7.588621 5.558370 4.728410 4.840348 3.447698 11.324159 3.974345 2.164381 9.798077 12.175472 9.112136 13.681282 6.205472 3.914857 4.797827 1.093977 6.909833 6.773116 3.452520 6.170552 2.191347 14.614012 5.478845 11.730037 11.605581 9.496246 9.650365 12.057040 11.937963 5.321385 9.374013 9.556464 13.915120 14.016172 6.978932 5.011181 4.580606 0.000000 5.315120 6.196630 5.098162 5.178179 4.732619 3.450465 5.962449 7.315786 3.902595 6.158463 6.229094 7.302551 6.773615 8.636609 2.174920 7.222726 3.440974 7.512626 5.302949 1.094824 8.409508 2.183898 8.532610 8.995400 4.854856 8.290419 7.488704 5.224549 6.305298 7.371181 6.459474 5.683157 6.912058 7.797025 8.782738 9.474637 2.514725 7.396683 4.362330 7.865664 0.000000 5.315994 6.597228 6.487055 5.119474 4.730645 5.965282 3.452452 10.332675 6.165429 3.906790 9.040368 11.597626 7.808202 12.899059 7.223038 2.175534 7.518804 3.441098 5.985213 8.410257 1.094688 8.537457 2.184743 14.162997 4.885729 10.528276 10.340708 8.998586 9.229499 11.744789 11.578520 5.132545 7.734518 8.016922 12.905988 13.051950 7.389589 2.509966 7.873489 4.362259 9.365959 0.000000 4.559744 7.594736 6.884939 6.138969 5.468813 3.941029 6.205778 9.313103 3.425064 5.812271 8.061813 9.306002 8.489505 10.716623 3.440288 7.609466 2.169777 6.931165 6.753410 2.185225 8.503260 1.095315 8.202880 11.007707 5.939590 10.178820 9.645869 7.203550 7.886053 9.157161 8.563634 6.357283 8.796413 9.399919 11.006222 11.475770 4.353577 8.120499 2.527275 6.929023 2.519843 9.568455 0.000000 4.557226 7.926203 7.939712 6.096511 5.465145 6.203414 3.941957 11.775692 5.814600 3.427350 10.338273 12.871554 9.322527 14.291917 7.605615 3.437891 6.931616 2.169387 7.291304 8.498342 2.184830 8.201998 1.095258 15.416576 5.958159 12.033121 11.941432 10.205672 10.322680 12.858459 12.774406 5.895521 9.444924 9.590920 14.429074 14.501125 8.110462 4.348809 6.931535 2.526387 9.562678 2.520346 9.091410 0.000000 13.500889 8.569830 8.967654 10.351323 11.365417 11.331881 12.751354 4.780066 12.403599 13.667754 6.089530 3.538213 7.331068 2.204332 10.379708 13.277248 12.599963 14.950709 9.207704 10.595983 14.589654 11.738288 15.376912 1.105526 11.247768 4.935550 4.939979 6.270808 6.255128 3.815444 3.819398 10.573924 7.504764 7.482492 2.531074 2.528855 9.607463 12.725945 13.532633 15.666947 10.020888 15.074477 12.070975 16.406435 0.000000 12.388474 7.740594 8.407864 9.451025 10.505403 10.368441 11.854346 4.280044 11.319486 12.648143 5.300752 2.839800 6.685679 2.198163 9.468442 12.483124 11.445861 13.913516 8.449313 9.604053 13.761232 10.625009 14.428894 1.106487 10.547842 4.466411 4.812285 5.502202 5.182520 2.610662 3.164364 9.551586 7.096772 6.845671 3.108420 2.548439 8.829522 12.048600 12.314047 14.555621 9.089256 14.320398 10.920859 15.444290 1.787217 0.000000 12.179792 7.773521 7.922744 9.290670 10.168897 9.970128 11.611039 4.284290 11.004169 12.458041 5.305772 2.842327 6.697507 2.198389 8.915978 12.268277 11.096927 13.790241 8.217599 9.010939 13.615211 10.150365 14.323738 1.106438 10.059368 4.812932 4.474585 5.206302 5.482724 3.161981 2.617737 9.574917 6.876456 7.088750 2.547456 3.108277 8.181341 11.796029 12.027882 14.461896 8.365494 14.189958 10.427979 15.379979 1.787000 1.785720 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H23NO3</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="-3.991473"
                                 y3="1.2098"
                                 z3="-0.772942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.344643"
                                 y3="-1.737218"
                                 z3="-0.591207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.865784"
                                 y3="-0.925718"
                                 z3="1.57863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.71203"
                                 y3="-0.875455"
                                 z3="-0.16125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.798453"
                                 y3="-0.237431"
                                 z3="0.629907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.824446"
                                 y3="1.278487"
                                 z3="0.433744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.135939"
                                 y3="-0.873852"
                                 z3="0.271453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.123639"
                                 y3="-1.064405"
                                 z3="-0.096619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.871054"
                                 y3="1.915049"
                                 z3="-0.273271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.136249"
                                 y3="-0.149778"
                                 z3="-0.421581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.64086"
                                 y3="-0.780781"
                                 z3="-0.433318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.038938"
                                 y3="0.149485"
                                 z3="-0.375963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.750075"
                                 y3="-2.002323"
                                 z3="-0.172373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.5252"
                                 y3="-0.11694"
                                 z3="-0.045851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.770693"
                                 y3="2.086713"
                                 z3="0.929713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.400612"
                                 y3="-2.228728"
                                 z3="0.591242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.869542"
                                 y3="3.305781"
                                 z3="-0.516122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.35545"
                                 y3="-0.751101"
                                 z3="-0.806937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.520649"
                                 y3="-1.148755"
                                 z3="0.384817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.754195"
                                 y3="3.478224"
                                 z3="0.706096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.613006"
                                 y3="-2.845077"
                                 z3="0.223456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.804567"
                                 y3="4.086604"
                                 z3="-0.026923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.590894"
                                 y3="-2.100853"
                                 z3="-0.484445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.431164"
                                 y3="1.099828"
                                 z3="-0.333942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.537133"
                                 y3="-0.457989"
                                 z3="1.681804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.48055"
                                 y3="-1.93376"
                                 z3="-0.688034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.214151"
                                 y3="-1.35208"
                                 z3="0.971384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.276812"
                                 y3="0.067772"
                                 z3="0.177168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.548923"
                                 y3="-0.485918"
                                 z3="-1.496872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.947916"
                                 y3="0.439585"
                                 z3="-1.443603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.683693"
                                 y3="1.019789"
                                 z3="0.214143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.852732"
                                 y3="-1.047948"
                                 z3="-1.15829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.755144"
                                 y3="-2.27853"
                                 z3="0.897537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.051068"
                                 y3="-2.865593"
                                 z3="-0.7896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.615852"
                                 y3="-0.402981"
                                 z3="1.021958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.878523"
                                 y3="-0.989483"
                                 z3="-0.632717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.039059"
                                 y3="1.602511"
                                 z3="1.488102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.631564"
                                 y3="-2.799994"
                                 z3="1.124599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.70162"
                                 y3="3.747653"
                                 z3="-1.072269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.09434"
                                 y3="-0.148901"
                                 z3="-1.343764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.067671"
                                 y3="4.086537"
                                 z3="1.097414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.797557"
                                 y3="-3.892872"
                                 z3="0.481155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.79696"
                                 y3="5.166698"
                                 z3="-0.20873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.53533"
                                 y3="-2.571347"
                                 z3="-0.778154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.488343"
                                 y3="0.884536"
                                 z3="-0.092678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.379787"
                                 y3="1.388133"
                                 z3="-1.400972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.119778"
                                 y3="1.976589"
                                 z3="0.264834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C20H23NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2188999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO3/c1-2-3-4-9-14-23-20(22)21-19-15-10-5-7-12-17(15)24-18-13-8-6-11-16(18)19/h5-8,10-13,19,21H,2-4,9,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,12,8,20,21,22,23,11,15,16,17,18,13,6,7,9,10,5,19,4,3,2,1/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:47OOO1NCC3C3CC3C3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;;s1s6;s1s7;s8;s8;s2s11;s12;s6;s7;s9;s10;s2s3s4;s15;s16;s17s20;s18s21;s14;s5;s8;s8;s11;s11;s12;s12;s4;s13;s13;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3987214 0.0939545 0.0791930</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= 18145 NPrTT= 92379 LenC2= 14219 LenP2D= 43519.</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= 286 RedAO= T EigKep= 5.87D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 266 266 266 267 267 MxSgAt= 47 MxSgA2= 47.</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">-1054.54356915627</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.50857370193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034995454334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.82740296371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.318829261772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.81706754942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010335414289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.96958190559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152514356177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00136185664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031779951048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00288449081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001522634170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00331400394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000429513129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00332946185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015457912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00349700727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167545417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00349409977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002907503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00349778797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003688207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00349780021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00349782324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00349782725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00349782751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.00349782753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1055.00349783</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.049707772735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.282776784008e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.265408873649e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854290109.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267940 IEndB=      267940 NGot=   939524096 MDV=    97053796</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97053796 LenY=    96971559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523336 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=854036112.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 4.46D+02 9.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.07D+02 2.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 4.33D-01 7.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.61D-04 1.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 4.44D-08 1.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 4.99D-12 1.96D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.65D-15 2.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 667 with 144 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 234.16 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">290.842 25.679 261.655 32.396 -8.936 149.992</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">449.672 28.811 464.976 98.868 -29.476 298.196</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">PT4808S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T20:17:38.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.81539 -18.79431 -18.74314 -14.02911 -10.04170 -9.97664 -9.97315 -9.96364 -9.94759 -9.92738 -9.92229 -9.91748 -9.91613 -9.91447 -9.91380 -9.91180 -9.91139 -9.90904 -9.90749 -9.89350 -9.89323 -9.88879 -9.88833 -9.87948 -1.00144 -0.99967 -0.92089 -0.85795 -0.79222 -0.78288 -0.73266 -0.72410 -0.70150 -0.69382 -0.68518 -0.66805 -0.64747 -0.62190 -0.58537 -0.58412 -0.56902 -0.54538 -0.54241 -0.52741 -0.51510 -0.51294 -0.50266 -0.48484 -0.46130 -0.44088 -0.43665 -0.42636 -0.42153 -0.41966 -0.40667 -0.40539 -0.39862 -0.39051 -0.38983 -0.38415 -0.38149 -0.36995 -0.36935 -0.35913 -0.35366 -0.34360 -0.34278 -0.34125 -0.33639 -0.32481 -0.32039 -0.31053 -0.30857 -0.30274 -0.29831 -0.28936 -0.28515 -0.28421 -0.27877 -0.27528 -0.24211 -0.24094 -0.23828 -0.23521 -0.22557 -0.21468 -0.19545</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.05764 -0.04835 -0.04085 -0.02351 -0.00262 0.04940 0.05549 0.07829 0.08451 0.08554 0.08923 0.09238 0.09398 0.10088 0.10967 0.11078 0.12540 0.12869 0.13003 0.13395 0.13571 0.13981 0.14316 0.14792 0.15152 0.15218 0.15678 0.16485 0.17286 0.17647 0.17931 0.18106 0.18942 0.19040 0.19502 0.19575 0.20548 0.20969 0.21408 0.21848 0.22499 0.22761 0.23172 0.23575 0.24015 0.24646 0.25231 0.25602 0.25984 0.26646 0.26994 0.27740 0.27897 0.28172 0.28331 0.29014 0.30468 0.30564 0.30896 0.31050 0.31326 0.32102 0.32617 0.33036 0.33547 0.33864 0.34438 0.34747 0.35381 0.35642 0.35778 0.36022 0.36212 0.36317 0.36844 0.37682 0.37981 0.38550 0.39611 0.39702 0.40115 0.40713 0.41043 0.41935 0.42332 0.43110 0.43973 0.44746 0.45749 0.46546 0.47224 0.47433 0.48289 0.48614 0.48812 0.49638 0.50200 0.50535 0.51871 0.52397 0.53296 0.54595 0.56238 0.59802 0.60272 0.60676 0.61083 0.61511 0.62400 0.63067 0.63870 0.65852 0.66899 0.69100 0.69422 0.69732 0.70625 0.75693 0.77348 0.79754 0.80554 0.81701 0.82288 0.83662 0.84101 0.85426 0.86615 0.87981 0.88910 0.90809 0.91846 0.92858 0.94645 0.95022 0.95420 0.96064 0.96307 0.98071 0.99475 0.99861 1.00241 1.00309 1.01145 1.02718 1.05167 1.07275 1.07825 1.08170 1.08434 1.10289 1.12029 1.13162 1.13475 1.14516 1.15538 1.16349 1.16733 1.17992 1.19245 1.19810 1.21645 1.25617 1.25836 1.27432 1.29553 1.33651 1.34981 1.43882 1.45740 1.48497 1.49312 1.51465 1.70736 1.74622 1.77476 22.28198 22.38480 22.39142 22.48151 22.51875 22.54405 22.55217 22.56299 22.57925 22.60004 22.62778 22.64168 22.66383 22.66845 22.67151 22.67801 22.67953 22.72070 22.77675 22.78240 31.50832 41.52770 41.54941 41.55393</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.275894 -0.294365 -0.302432 -0.362926 -0.333316 0.365839 0.313639 -0.363504 0.104454 0.110312 -0.369543 -0.350693 -0.312205 -0.355000 -0.378052 -0.371300 -0.358703 -0.359150 0.287563 -0.261784 -0.259277 -0.219479 -0.217400 -0.694519 0.287235 0.186352 0.196901 0.223538 0.205952 0.189028 0.192881 0.325131 0.234204 0.219242 0.196761 0.194489 0.275086 0.248534 0.258245 0.259693 0.230235 0.231532 0.232260 0.233624 0.216170 0.209829 0.210813</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.275894 -0.294365 -0.302432 -0.037795 -0.046081 0.365839 0.313639 0.019749 0.104454 0.110312 0.059947 0.031215 0.141241 0.036250 -0.102966 -0.122766 -0.100458 -0.099457 0.287563 -0.031550 -0.027745 0.012780 0.016224 -0.057707</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">1.75700945e-01 -1.67908115e-01 -5.68241206e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.90841756e+02 2.56789389e+01 2.61654990e+02 3.23961700e+01 -8.93559941e+00 1.49992318e+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">-8.2309 -0.0004 0.0004 0.0007 3.2044 4.3285 9.6537 14.1959 28.7948</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">6.9196 14.1274 28.7536 41.5984 45.6547 55.5607 68.2820 76.5403 104.6359 114.6312 119.6637 127.3390 158.9334 191.5036 213.8520 225.8766 237.3776 249.3051 264.9782 298.1919 302.7112 343.1872 372.5930 398.5236 416.6460 418.8220 463.5885 488.4093 518.6605 519.7653 550.4728 576.0677 591.6111 593.7817 616.8070 643.6391 665.0228 697.3231 717.0314 726.9992 727.6844 748.0476 753.9498 766.5313 768.5893 797.5022 823.4273 838.2372 866.3734 870.9581 886.4941 887.0090 891.4102 915.3669 950.8690 958.3074 979.6494 984.8893 987.5590 991.6140 1008.9966 1030.2622 1032.6556 1037.7926 1064.9435 1076.3072 1081.2521 1090.6812 1113.0118 1120.9280 1166.3982 1168.2243 1169.2745 1174.3221 1187.6222 1203.3023 1206.3497 1211.7743 1222.2459 1235.6647 1241.4563 1253.6152 1281.4280 1284.9326 1289.4158 1291.5274 1297.3741 1315.4927 1333.8719 1340.4379 1355.5452 1371.4441 1389.1272 1390.7120 1392.4927 1443.3196 1447.2560 1452.3094 1464.0508 1466.2063 1466.9756 1473.8523 1474.3581 1476.7099 1481.6712 1482.8119 1489.2862 1581.8129 1602.1042 1611.7293 1631.8490 1643.0536 2954.0506 2958.4285 2968.5473 2972.7787 2987.7492 2991.4794 3007.6603 3017.3511 3020.3388 3030.7697 3050.4623 3069.2335 3072.1276 3098.0268 3129.3770 3130.9343 3141.3634 3141.5089 3158.7575 3160.4192 3172.6406 3173.9222 3557.1390</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">4.2776 4.8195 4.7945 1.6622 4.8455 4.8853 4.6734 4.2355 3.2323 2.0242 3.6601 2.2912 4.4538 5.5953 5.1756 1.1309 4.3637 3.4767 5.6301 4.7230 4.6467 4.3055 6.3618 4.7638 3.2731 3.2020 3.2131 3.7392 4.1360 4.1998 2.0090 2.0036 4.2126 6.8851 5.8675 5.4876 5.6932 11.3029 4.8205 1.0813 3.8440 1.2050 3.1312 1.3078 1.2847 1.2186 4.6759 5.4766 1.4189 1.4689 1.8705 1.3857 4.0224 4.9558 1.4983 1.4090 2.2804 1.3219 1.2863 1.5967 3.8552 2.2782 2.0182 3.4413 2.8988 5.9423 2.1849 2.1734 2.1102 2.6383 1.7190 1.0926 1.1637 2.4001 2.1536 1.4714 1.9801 2.1369 1.8070 1.2777 2.5994 1.2736 1.0490 1.4503 1.1536 1.1930 1.1796 1.5171 1.4675 1.4152 1.6471 1.3403 1.2165 6.1153 10.2729 2.3901 2.3906 1.2036 1.2997 1.0784 1.3270 2.3404 1.1134 1.0431 2.3588 1.1221 1.0941 6.6038 7.5111 6.8991 7.2800 8.9468 1.0588 1.0590 1.0592 1.0363 1.0615 1.0952 1.1013 1.0834 1.0578 1.1039 1.1037 1.1007 1.0993 1.1086 1.0873 1.0870 1.0900 1.0895 1.0946 1.0945 1.0998 1.0998 1.0778</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0001 0.0006 0.0023 0.0017 0.0060 0.0089 0.0128 0.0146 0.0209 0.0157 0.0309 0.0219 0.0663 0.1209 0.1395 0.0340 0.1449 0.1273 0.2329 0.2474 0.2509 0.2988 0.5204 0.4458 0.3348 0.3309 0.4069 0.5255 0.6555 0.6685 0.3587 0.3917 0.8687 1.4303 1.3152 1.3394 1.4835 3.2382 1.4602 0.3367 1.1993 0.3973 1.0487 0.4528 0.4471 0.4566 1.8679 2.2672 0.6275 0.6565 0.8661 0.6423 1.8832 2.4465 0.7982 0.7624 1.2895 0.7555 0.7391 0.9250 2.3125 1.4247 1.2680 2.1837 1.9370 4.0558 1.5050 1.5233 1.5402 1.9531 1.3779 0.8786 0.9374 1.9501 1.7896 1.2553 1.6978 1.8487 1.5905 1.1494 2.3604 1.1792 1.0149 1.4109 1.1300 1.1724 1.1698 1.5469 1.5384 1.4982 1.7832 1.4853 1.3831 6.9686 11.7363 2.9335 2.9502 1.4957 1.6414 1.3659 1.6825 2.9953 1.4260 1.3402 3.0510 1.4536 1.4298 9.7354 11.3589 10.5592 11.4219 14.2305 5.4436 5.4610 5.4993 5.3959 5.5829 5.7746 5.8696 5.8113 5.6855 5.9745 6.0511 6.1092 6.1128 6.2692 6.2735 6.2783 6.3374 6.3354 6.4349 6.4409 6.5221 6.5278 8.0353</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.0272 0.0544 0.9315 0.3373 0.1422 3.7502 3.9479 0.6525 0.6010 0.0117 0.0209 0.0462 3.5949 0.4033 0.3910 0.0719 0.7235 2.2866 1.9198 21.2306 0.2960 10.7291 0.9425 0.4929 1.0390 4.2838 3.0067 18.7769 6.6681 0.0368 32.3993 57.2902 14.8441 4.1343 15.4049 1.0366 1.8550 17.2623 3.7879 11.3602 1.9805 0.9375 8.5176 133.8265 56.9062 1.5241 4.8214 4.5201 1.1312 1.8620 12.3441 4.8751 31.9514 25.7832 33.2453 12.0053 83.4728 1.6328 0.2249 47.0009 9.0989 0.4096 12.6026 18.3059 1.5912 79.4852 0.5464 36.4442 26.5562 15.3778 42.2200 0.6863 7.0648 2.9815 344.6846 1.0360 96.7258 1.6462 45.7946 7.0790 226.1130 2.8784 0.5717 2.9219 0.8133 2.6809 0.7231 62.3041 13.5428 1.7838 1.1705 8.6413 11.5798 3.8120 1.0866 100.5718 17.4312 39.1902 215.9506 3.3934 239.9002 132.8897 13.8748 12.8590 7.7116 4.7106 31.3140 45.8657 6.6688 24.7880 4.4820 262.9930 1.2496 9.7639 87.7383 35.4313 25.0445 3.5461 0.6593 6.8758 53.6038 32.4862 42.8116 90.2974 55.6812 31.3691 1.6158 0.5973 5.8771 11.1051 17.2426 16.5391 20.1064 13.4345 31.8951</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="47">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,12,8,20,21,22,23,11,15,16,17,18,13,6,7,9,10,5,19,4,3,2,1/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:47OOO1NCC3C3CC3C3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;;s1s6;s1s7;s8;s8;s2s11;s12;s6;s7;s9;s10;s2s3s4;s15;s16;s17s20;s18s21;s14;s5;s8;s8;s11;s11;s12;s12;s4;s13;s13;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
