<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241275</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.3066"
                        y3="-1.41753"
                        z3="0.35694"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1275"
                        y3="0.22339"
                        z3="-1.23175"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.0297"
                        y3="1.41737"
                        z3="-1.00133"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.29535"
                        y3="2.1029"
                        z3="-2.09574"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.84865"
                        y3="1.35607"
                        z3="-1.30506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.05872"
                        y3="-0.28466"
                        z3="0.89079"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.80798"
                        y3="0.86944"
                        z3="-0.11877"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5399"
                        y3="-1.00082"
                        z3="-0.78216"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.50698"
                        y3="-0.72517"
                        z3="0.97386"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.94039"
                        y3="1.98375"
                        z3="0.43398"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.08489"
                        y3="-0.81912"
                        z3="-0.39699"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.67895"
                        y3="0.17527"
                        z3="-1.01437"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.49368"
                        y3="-1.66525"
                        z3="0.55886"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.03064"
                        y3="0.3040"
                        z3="-0.66433"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.84508"
                        y3="-1.52767"
                        z3="0.89583"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.62392"
                        y3="-0.54438"
                        z3="0.28519"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.61863"
                        y3="-0.09344"
                        z3="1.89157"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.73577"
                        y3="1.25718"
                        z3="-0.59182"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.6960"
                        y3="-1.74815"
                        z3="-1.58587"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.91955"
                        y3="-0.95602"
                        z3="-0.01823"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.59783"
                        y3="-1.6486"
                        z3="1.56423"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.1407"
                        y3="0.03611"
                        z3="1.44075"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.64494"
                        y3="2.67769"
                        z3="-0.36722"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.46337"
                        y3="2.56776"
                        z3="1.19926"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.00808"
                        y3="1.60585"
                        z3="0.8738"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.22422"
                        y3="0.84944"
                        z3="-1.75359"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.1250"
                        y3="-2.42671"
                        z3="1.04445"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.29122"
                        y3="-2.19048"
                        z3="1.63802"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.68362"
                        y3="-0.42453"
                        z3="0.53511"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C11H13NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1219999999999</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/C11H13NO4/c1-7-8(2)16-11(15-7)9-4-3-5-10(6-9)12(13)14/h3-8,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,16,12,6,7,11,14,8,5,3,4,1,2/E:(1,2)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s1s2;s6;s7;s8;s11;s11;s5s12;s13;s14s15;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;/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-13751.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=000241275.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">000241275</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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="29">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">6 8 7 8 5 5 14 7 9 17 10 18 11 19 20 21 22 23 24 25 12 13 14 26 15 27 16 16 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4608 1.4349 1.4557 1.4304 1.221 1.2203 1.4787 1.5537 1.516 1.1099 1.5166 1.1113 1.5161 1.1085 1.099 1.0998 1.0951 1.1003 1.0955 1.0979 1.3976 1.4015 1.4022 1.099 1.3996 1.0947 1.4048 1.3951 1.0905 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">6 7 3 3 4 1 1 1 7 7 9 2 2 2 6 6 10 1 1 1 2 2 11 6 6 6 20 20 21 7 7 7 23 23 24 8 8 12 11 11 14 11 11 15 5 5 12 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">8 8 4 14 14 7 9 17 9 17 17 6 10 18 10 18 18 2 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 14 26 26 15 27 27 12 16 16 16 28 28 15 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">109.8759 109.3626 124.6831 117.5827 117.7338 104.8028 106.6499 105.0095 113.9289 113.1998 112.2992 104.038 109.7139 102.6897 113.6583 113.6436 112.1108 106.1741 110.2378 107.73 111.8099 106.9335 113.5872 111.7275 110.6283 111.9748 106.0938 108.2801 107.8817 110.5854 111.9125 112.2645 107.4946 106.3051 107.9998 119.8382 119.808 120.3436 118.8083 120.4943 120.6949 120.2286 119.2854 120.4834 119.3689 119.2711 121.3599 120.1961 119.9439 119.86 119.0612 119.7841 121.1547</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">8 8 8 6 6 6 8 8 8 7 7 7 3 3 4 4 1 1 1 9 9 9 17 17 17 1 1 1 7 7 7 17 17 17 2 2 2 6 6 6 18 18 18 1 1 2 2 19 19 8 8 13 13 8 8 12 12 11 11 26 26 11 11 27 27 5 5 12 12 13 13 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">6 6 6 8 8 8 7 7 7 8 8 8 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">7 9 17 2 11 19 6 10 18 1 11 19 12 16 12 16 2 10 18 2 10 18 2 10 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 13 12 13 12 13 14 26 14 26 15 27 15 27 5 16 5 16 16 28 16 28 15 29 15 29 14 29 14 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">5.7671 126.8927 -113.7519 -18.797 102.4832 -133.072 -21.0693 100.8673 -139.7575 25.155 -95.1104 139.9743 -178.1898 1.9443 2.0234 -177.8424 9.0743 -110.2106 119.9685 -107.1249 133.5903 3.7694 122.9466 3.6617 -126.1592 -62.8898 55.071 175.4482 52.2265 170.1873 -69.4355 -177.3973 -59.4364 60.9407 53.7649 173.5802 -64.7788 169.7599 -70.4248 51.2162 -59.6539 60.1614 -178.1976 -146.3079 34.8512 -28.4481 152.7111 92.6859 -86.155 -178.5295 2.0483 0.3051 -179.1172 178.3506 -2.2344 -0.4844 178.9307 -179.7071 0.1558 -0.2861 179.5768 0.199 -179.8178 -179.209 0.7743 179.4275 -0.4811 -0.4355 179.6558 0.2544 -179.8383 -179.7289 0.1785</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">166</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7503 NPrTT= 38601 LenC2= 6860 LenP2D= 23107.</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= 186 RedAO= T EigKep= 6.73D-04 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 21 out of a maximum of 166</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="81">0.00087 0.00218 0.00434 0.00520 0.00647 0.00858 0.01522 0.01656 0.01995 0.02068 0.02090 0.02104 0.02118 0.02131 0.02246 0.03776 0.04194 0.04576 0.04765 0.05552 0.05706 0.05751 0.05774 0.06272 0.07116 0.08489 0.08516 0.09607 0.09935 0.12810 0.15406 0.15619 0.15695 0.15913 0.15977 0.16001 0.16014 0.16023 0.16040 0.16101 0.16335 0.16377 0.19134 0.21872 0.22076 0.22210 0.23636 0.23974 0.24913 0.24973 0.25475 0.26657 0.29417 0.30745 0.31120 0.31886 0.32435 0.32537 0.32741 0.33663 0.33743 0.33761 0.33842 0.33926 0.34183 0.34255 0.34293 0.34392 0.34735 0.34773 0.35305 0.36914 0.38127 0.41725 0.42043 0.45192 0.45551 0.46030 0.46760 0.68427 0.95092</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.62074994D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00099287 0.00000056</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000631 0.00000630</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="156">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="156">2.82256 2.77420 2.83140 2.78439 2.44147 2.43901 2.80926 2.92619 2.87981 2.09977 2.88564 2.09590 2.89156 2.09000 2.08613 2.08445 2.08821 2.08433 2.08951 2.08660 2.66578 2.67934 2.66599 2.06482 2.67153 2.06936 2.66768 2.66442 2.06877 2.06548 1.83152 1.87972 2.16313 2.05840 2.06166 1.78388 1.89050 1.89948 2.02287 1.91107 1.94613 1.80718 1.90166 1.87780 2.01852 1.90949 1.93999 1.86998 1.95494 1.85277 1.92805 1.90819 1.94671 1.92870 1.93026 1.92754 1.89105 1.89888 1.88631 1.92742 1.92593 1.93503 1.88555 1.88915 1.89955 2.10611 2.08598 2.09066 2.07054 2.10731 2.10524 2.10327 2.07603 2.10368 2.07343 2.07105 2.13870 2.10095 2.09335 2.08888 2.06221 2.08772 2.13325 0.66369 2.80780 -1.35668 -0.49931 1.61765 -2.53689 0.28891 2.44636 -1.73180 0.12021 -2.01362 2.12092 -3.12810 0.01595 0.01473 -3.12440 -0.57936 -2.65809 1.41875 -2.63101 1.57344 -0.63290 1.43257 -0.64617 -2.85250 -1.01701 1.07693 -3.11897 0.97450 3.06844 -1.12747 -3.10669 -1.01275 1.07453 1.01567 3.09915 -1.07815 3.04168 -1.15802 0.94786 -1.05070 1.03278 3.13866 -2.46969 0.70360 -0.38655 2.78674 1.73953 -1.37036 -3.11540 0.04035 -0.00559 -3.13302 3.11625 -0.04703 0.00607 3.12597 -3.13471 0.00432 -0.00726 3.13177 -0.00509 3.13437 -3.12464 0.01481 3.13572 -0.00299 -0.00331 3.14116 0.00362 -3.14094 -3.13584 0.00279</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="156">0.00002 -0.00010 -0.00002 0.00012 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="156">0.00003 -0.00022 -0.00001 0.00025 -0.00009 -0.00009 0.00030 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00003 -0.00003 0.00006 -0.00003 -0.00007 -0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00003 -0.00018 0.00009 -0.00004 -0.00005 -0.00010 0.00014 0.00001 -0.00025 0.00010 0.00010 0.00000 0.00018 0.00002 -0.00016 -0.00003 0.00001 0.00000 0.00017 0.00011 0.00001 -0.00008 -0.00021 -0.00012 0.00013 -0.00010 0.00008 -0.00001 0.00001 0.00016 -0.00013 -0.00005 -0.00001 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00012 0.00001 0.00011 0.00004 -0.00007 0.00003 -0.00006 -0.00010 0.00016 -0.00003 -0.00001 0.00004 -0.00007 0.00005 0.00002 0.00011 -0.00017 0.00004 0.00006 0.00018 0.00010 0.00030 0.00020 0.00032 -0.00023 -0.00044 -0.00013 0.00037 0.00034 0.00030 0.00028 -0.00023 -0.00037 -0.00022 -0.00021 -0.00035 -0.00020 -0.00023 -0.00036 -0.00022 0.00007 0.00019 0.00023 -0.00010 0.00001 0.00005 -0.00008 0.00003 0.00007 0.00071 0.00071 0.00060 0.00073 0.00074 0.00063 0.00057 0.00057 0.00046 0.00050 0.00056 0.00062 0.00068 0.00039 0.00044 0.00020 0.00008 0.00014 0.00002 -0.00021 -0.00024 -0.00015 -0.00019 -0.00006 -0.00003 0.00006 0.00009 0.00004 0.00008 0.00008 0.00012 -0.00005 -0.00010 -0.00008 -0.00012 0.00007 0.00012 0.00003 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="156">0.00008 -0.00020 -0.00007 0.00029 0.00006 0.00005 -0.00020 -0.00006 0.00002 -0.00004 0.00003 0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00005 -0.00003 -0.00001 0.00000 0.00011 -0.00008 -0.00013 0.00010 0.00003 -0.00005 -0.00010 -0.00004 0.00003 0.00013 0.00002 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00001 0.00002 0.00012 -0.00002 -0.00015 -0.00007 0.00010 0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00010 -0.00002 0.00004 -0.00007 -0.00002 -0.00003 0.00006 -0.00005 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00006 -0.00008 -0.00003 0.00001 0.00002 0.00005 -0.00009 0.00004 -0.00009 -0.00013 -0.00019 0.00049 0.00039 0.00057 0.00062 0.00062 0.00063 -0.00069 -0.00076 -0.00073 0.00025 0.00035 0.00025 0.00034 -0.00030 -0.00026 -0.00027 -0.00016 -0.00012 -0.00012 -0.00031 -0.00027 -0.00028 -0.00009 -0.00006 -0.00009 -0.00021 -0.00017 -0.00020 0.00001 0.00004 0.00001 0.00106 0.00103 0.00099 0.00105 0.00101 0.00098 0.00103 0.00100 0.00097 -0.00079 -0.00071 -0.00079 -0.00071 -0.00092 -0.00084 -0.00014 0.00008 -0.00022 0.00001 0.00021 0.00003 0.00028 0.00011 0.00018 0.00008 -0.00004 -0.00014 -0.00021 -0.00025 -0.00003 -0.00007 -0.00010 -0.00003 -0.00001 0.00006 0.00007 0.00000 0.00011 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="156">0.00010 -0.00042 -0.00008 0.00055 -0.00003 -0.00004 0.00010 -0.00008 0.00003 -0.00006 -0.00001 0.00001 -0.00005 0.00003 -0.00002 -0.00004 0.00002 -0.00003 0.00004 -0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00017 -0.00020 -0.00004 0.00006 -0.00002 -0.00013 0.00003 -0.00003 -0.00024 0.00023 0.00012 0.00002 0.00013 0.00005 -0.00015 -0.00006 0.00002 0.00004 0.00028 0.00010 -0.00015 -0.00015 -0.00011 -0.00010 0.00018 -0.00013 0.00007 0.00000 -0.00002 0.00027 -0.00015 -0.00001 -0.00008 0.00000 -0.00003 0.00007 -0.00008 0.00000 -0.00008 -0.00001 0.00009 0.00007 -0.00010 0.00003 -0.00004 -0.00004 0.00008 -0.00005 0.00000 0.00006 -0.00002 -0.00004 0.00006 0.00003 -0.00030 -0.00016 0.00056 0.00056 0.00066 0.00092 0.00083 0.00096 -0.00092 -0.00120 -0.00086 0.00062 0.00069 0.00055 0.00062 -0.00054 -0.00063 -0.00049 -0.00037 -0.00046 -0.00032 -0.00054 -0.00064 -0.00049 -0.00002 0.00012 0.00013 -0.00030 -0.00016 -0.00015 -0.00007 0.00007 0.00008 0.00176 0.00173 0.00159 0.00179 0.00176 0.00161 0.00160 0.00157 0.00143 -0.00029 -0.00016 -0.00016 -0.00003 -0.00053 -0.00040 0.00006 0.00016 -0.00007 0.00003 0.00000 -0.00021 0.00013 -0.00008 0.00012 0.00005 0.00002 -0.00005 -0.00017 -0.00017 0.00005 0.00005 -0.00016 -0.00013 -0.00008 -0.00006 0.00014 0.00012 0.00014 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="156">2.82266 2.77378 2.83132 2.78493 2.44144 2.43898 2.80936 2.92610 2.87984 2.09971 2.88563 2.09591 2.89151 2.09003 2.08611 2.08441 2.08823 2.08430 2.08955 2.08655 2.66583 2.67931 2.66596 2.06479 2.67151 2.06938 2.66769 2.66442 2.06876 2.06547 1.83168 1.87951 2.16308 2.05847 2.06164 1.78376 1.89052 1.89945 2.02263 1.91130 1.94625 1.80720 1.90180 1.87786 2.01837 1.90943 1.94001 1.87002 1.95522 1.85287 1.92790 1.90804 1.94660 1.92860 1.93044 1.92741 1.89113 1.89888 1.88629 1.92769 1.92578 1.93502 1.88546 1.88915 1.89952 2.10619 2.08589 2.09067 2.07046 2.10731 2.10533 2.10333 2.07593 2.10371 2.07339 2.07100 2.13879 2.10090 2.09335 2.08893 2.06220 2.08767 2.13331 0.66372 2.80751 -1.35684 -0.49876 1.61821 -2.53623 0.28983 2.44718 -1.73085 0.11929 -2.01482 2.12006 -3.12749 0.01664 0.01528 -3.12378 -0.57989 -2.65873 1.41827 -2.63138 1.57298 -0.63322 1.43203 -0.64680 -2.85300 -1.01703 1.07706 -3.11884 0.97420 3.06829 -1.12761 -3.10676 -1.01267 1.07461 1.01743 3.10088 -1.07657 3.04347 -1.15627 0.94947 -1.04910 1.03435 3.14009 -2.46998 0.70344 -0.38670 2.78672 1.73900 -1.37076 -3.11534 0.04051 -0.00566 -3.13299 3.11626 -0.04724 0.00620 3.12589 -3.13459 0.00437 -0.00724 3.13172 -0.00525 3.13420 -3.12459 0.01486 3.13557 -0.00312 -0.00340 3.14110 0.00376 -3.14082 -3.13570 0.00291</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000123 0.000015 0.006183 0.000993</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.525042e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">6 8 7 8 5 5 14 7 9 17 10 18 11 19 20 21 22 23 24 25 12 13 14 26 15 27 16 16 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4936 1.468 1.4983 1.4734 1.292 1.2907 1.4866 1.5485 1.5239 1.1111 1.527 1.1091 1.5301 1.106 1.1039 1.103 1.105 1.103 1.1057 1.1042 1.4107 1.4178 1.4108 1.0927 1.4137 1.0951 1.4117 1.41 1.0947 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">6 7 3 3 4 1 1 1 7 7 9 2 2 2 6 6 10 1 1 1 2 2 11 6 6 6 20 20 21 7 7 7 23 23 24 8 8 12 11 11 14 11 11 15 5 5 12 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">8 8 4 14 14 7 9 17 9 17 17 6 10 18 10 18 18 2 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 14 26 26 15 27 27 12 16 16 16 28 28 15 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">104.9382 107.6999 123.938 117.9377 118.1242 102.209 108.3175 108.8323 115.9018 109.4963 111.505 103.5436 108.9573 107.5902 115.6528 109.4055 111.1534 107.142 112.0099 106.1562 110.4694 109.3311 111.5381 110.5065 110.596 110.44 108.3493 108.7979 108.0777 110.4332 110.3476 110.8689 108.0339 108.2402 108.8364 120.6713 119.5176 119.7862 118.6334 120.7402 120.6214 120.5085 118.948 120.5317 118.7989 118.6622 122.5387 120.3758 119.9401 119.6839 118.1562 119.6174 122.2261</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">8 8 8 6 6 6 8 8 8 7 7 7 3 3 4 4 1 1 1 9 9 9 17 17 17 1 1 1 7 7 7 17 17 17 2 2 2 6 6 6 18 18 18 1 1 2 2 19 19 8 8 13 13 8 8 12 12 11 11 26 26 11 11 27 27 5 5 12 12 13 13 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">6 6 6 8 8 8 7 7 7 8 8 8 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">7 9 17 2 11 19 6 10 18 1 11 19 12 16 12 16 2 10 18 2 10 18 2 10 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 13 12 13 12 13 14 26 14 26 15 27 15 27 5 16 5 16 16 28 16 28 15 29 15 29 14 29 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">38.0264 160.8753 -77.7321 -28.6086 92.6843 -145.3532 16.5531 140.166 -99.225 6.8876 -115.3719 121.5199 -179.2271 0.9139 0.8442 -179.0148 -33.1947 -152.2976 81.2886 -150.7457 90.1515 -36.2624 82.0803 -37.0226 -163.4364 -58.2704 61.7038 -178.704 55.8345 175.8087 -64.599 -178.0003 -58.0261 61.5662 58.1935 177.5682 -61.7736 174.2754 -66.3499 54.3083 -60.2008 59.1739 179.8321 -141.5028 40.3132 -22.1475 159.6685 99.668 -78.516 -178.4993 2.312 -0.3201 -179.5088 178.5481 -2.6948 0.3478 179.1049 -179.6055 0.2477 -0.4158 179.4374 -0.2914 179.5859 -179.0288 0.8485 179.6636 -0.1713 -0.1898 179.9753 0.2073 -179.9623 -179.6703</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.306603"
                                 y3="-1.417525"
                                 z3="0.356939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.127495"
                                 y3="0.223385"
                                 z3="-1.231745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.029704"
                                 y3="1.417368"
                                 z3="-1.001329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.295347"
                                 y3="2.102895"
                                 z3="-2.095743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.848653"
                                 y3="1.356067"
                                 z3="-1.30506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.058721"
                                 y3="-0.284657"
                                 z3="0.890788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.807984"
                                 y3="0.869437"
                                 z3="-0.11877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.539902"
                                 y3="-1.000815"
                                 z3="-0.782162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.506978"
                                 y3="-0.725171"
                                 z3="0.973864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.940388"
                                 y3="1.983754"
                                 z3="0.433977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.084886"
                                 y3="-0.819117"
                                 z3="-0.396988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.678948"
                                 y3="0.175265"
                                 z3="-1.01437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.493675"
                                 y3="-1.665254"
                                 z3="0.558863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.030638"
                                 y3="0.304003"
                                 z3="-0.664334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.845076"
                                 y3="-1.527668"
                                 z3="0.895829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.623919"
                                 y3="-0.544384"
                                 z3="0.285185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.618631"
                                 y3="-0.093436"
                                 z3="1.891571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.735765"
                                 y3="1.257184"
                                 z3="-0.591817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.695997"
                                 y3="-1.748151"
                                 z3="-1.58587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.919549"
                                 y3="-0.956017"
                                 z3="-0.01823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.597827"
                                 y3="-1.648602"
                                 z3="1.56423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.140703"
                                 y3="0.036112"
                                 z3="1.440747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.644943"
                                 y3="2.677693"
                                 z3="-0.367222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.463367"
                                 y3="2.567763"
                                 z3="1.199258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.008076"
                                 y3="1.605848"
                                 z3="0.873796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.224216"
                                 y3="0.849444"
                                 z3="-1.753585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.125002"
                                 y3="-2.426711"
                                 z3="1.044455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.291224"
                                 y3="-2.190483"
                                 z3="1.638017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.683616"
                                 y3="-0.424528"
                                 z3="0.535105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1219999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO4/c1-7-8(2)16-11(15-7)9-4-3-5-10(6-9)12(13)14/h3-8,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,16,12,6,7,11,14,8,5,3,4,1,2/E:(1,2)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s1s2;s6;s7;s8;s11;s11;s5s12;s13;s14s15;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1082240 0.3095721 0.2662850</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             dictRef="g:totaloccup"
                             rows="186">1.13233 0.85938 0.94231 0.90384 1.19396 1.12671 1.11825 0.35978 0.35834 0.27647 1.13233 0.85938 0.94320 0.89831 1.23479 1.06943 1.13700 0.39030 0.24168 0.34668 1.13260 0.85893 0.98184 0.90715 0.93710 1.24832 1.16453 0.17975 0.40257 0.37323 1.13260 0.85893 0.98237 0.90563 1.26906 1.07867 1.00203 0.37360 0.30249 0.27625 1.15950 0.83051 0.90120 0.56240 0.98839 1.00734 0.98793 0.10190 0.21746 0.21233 1.17447 0.81404 0.75324 0.52417 0.87119 0.76245 0.91536 0.05857 0.02857 0.12311 1.17446 0.81402 0.75243 0.53299 0.89252 0.88019 0.77851 0.11144 0.05830 0.07733 1.17451 0.81387 0.76260 0.56066 0.86836 0.81123 0.83214 0.05886 0.12715 0.13524 1.17421 0.81428 0.72929 0.68234 0.86964 0.92652 0.93589 0.12348 0.22769 0.23723 1.17420 0.81430 0.72851 0.68135 0.90979 0.90034 0.92624 0.17829 0.16875 0.23243 1.17436 0.81390 0.76201 0.37559 0.90549 0.86214 0.84390 -0.09445 -0.04205 0.00601 1.17434 0.81393 0.75099 0.58801 0.90570 0.87384 0.85143 0.09999 0.21064 0.22594 1.17439 0.81399 0.75624 0.56289 0.92458 0.86067 0.83177 0.07889 0.20852 0.16711 1.17436 0.81391 0.76747 0.35599 0.90075 0.82263 0.86575 -0.13590 0.04676 0.03813 1.17438 0.81410 0.75589 0.51853 0.91450 0.86127 0.84888 -0.03055 0.12870 0.18934 1.17437 0.81403 0.75505 0.56758 0.95598 0.84490 0.82304 0.16585 0.12736 0.15188 0.51685 0.25396 0.51486 0.24838 0.51504 0.22933 0.51036 0.25388 0.51027 0.25217 0.51221 0.27431 0.50961 0.25092 0.51196 0.26347 0.51241 0.25357 0.50095 0.18454 0.51131 0.21347 0.51618 0.24158 0.50693 0.20792</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4843 -2.0376 3.3736</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2605</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.7747 -96.3275 -96.3347</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.3171 4.1347 5.1052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2958 0.1515 0.1443 -13.3171 4.1347 5.1052</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.8872 -19.5107 71.2675 4.0544 -27.9689 57.6839 12.7460 -21.1376 35.6126 5.9449</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3785.0291 -978.5454 -645.4819 -360.9276 355.7911 -244.1905 194.6056 296.7934 200.8786 -830.4169 -736.1429 -277.0573 99.5392 149.7933 -92.8080</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="-2.359397"
                                 y3="-1.406133"
                                 z3="0.072625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.916293"
                                 y3="0.447596"
                                 z3="-1.330442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.325479"
                                 y3="1.221634"
                                 z3="-0.460144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.597243"
                                 y3="2.239417"
                                 z3="-1.543775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.093517"
                                 y3="1.273823"
                                 z3="-0.845798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.831384"
                                 y3="-0.183645"
                                 z3="0.789347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.999518"
                                 y3="0.830476"
                                 z3="-0.36869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.459373"
                                 y3="-0.907185"
                                 z3="-0.974353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.101146"
                                 y3="-0.537163"
                                 z3="1.554256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.830188"
                                 y3="2.300122"
                                 z3="0.009778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.001656"
                                 y3="-0.875525"
                                 z3="-0.510228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.850139"
                                 y3="0.184508"
                                 z3="-0.885425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.50547"
                                 y3="-1.94317"
                                 z3="0.272868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.194895"
                                 y3="0.154184"
                                 z3="-0.459975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.857082"
                                 y3="-1.950354"
                                 z3="0.687213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.720577"
                                 y3="-0.897526"
                                 z3="0.321305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.02748"
                                 y3="0.164122"
                                 z3="1.473049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.972073"
                                 y3="0.656447"
                                 z3="-0.872628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.59462"
                                 y3="-1.579114"
                                 z3="-1.842345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.876053"
                                 y3="-0.914006"
                                 z3="0.8642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.896507"
                                 y3="-1.317754"
                                 z3="2.306256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.494601"
                                 y3="0.351259"
                                 z3="2.080558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.865251"
                                 y3="2.936148"
                                 z3="-0.890672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.644579"
                                 y3="2.619243"
                                 z3="0.6862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.862047"
                                 y3="2.46751"
                                 z3="0.513658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.473793"
                                 y3="1.019041"
                                 z3="-1.481927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.171418"
                                 y3="-2.751499"
                                 z3="0.568813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.237132"
                                 y3="-2.776028"
                                 z3="1.29737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.770455"
                                 y3="-0.872728"
                                 z3="0.624303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1219999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO4/c1-7-8(2)16-11(15-7)9-4-3-5-10(6-9)12(13)14/h3-8,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,16,12,6,7,11,14,8,5,3,4,1,2/E:(1,2)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s1s2;s6;s7;s8;s11;s11;s5s12;s13;s14s15;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.366695 0.000000 7.202539 6.349510 0.000000 6.361687 4.860879 2.279679 0.000000 6.144911 5.100562 1.291969 1.290671 0.000000 1.493633 2.393608 7.399779 6.386288 6.316832 0.000000 2.367896 1.498312 7.336003 5.889793 6.127745 1.548470 0.000000 1.468045 1.473433 6.185531 5.165411 5.049963 2.348736 2.399654 0.000000 2.446227 3.750308 8.840768 7.885151 7.797634 1.523928 2.604178 3.675560 0.000000 3.736565 2.462366 7.251726 5.645726 6.072527 2.603234 1.527013 3.624150 3.471446 0.000000 2.486002 2.467638 4.808813 4.186330 3.783173 3.189821 3.452195 1.530148 4.602434 4.284360 0.000000 3.707980 2.814321 3.651641 2.776409 2.494178 4.061281 3.937530 2.556080 5.566693 4.338435 1.410672 0.000000 2.921638 3.761821 5.014555 5.016945 4.277668 3.807529 4.515490 2.547437 4.983946 5.403828 1.417844 2.446927 0.000000 4.843535 4.212561 2.383031 2.384261 1.486597 5.190223 5.239048 3.839891 6.646444 5.484266 2.426450 1.410779 2.791077 0.000000 4.295648 4.905044 4.179823 4.804095 3.778123 5.011328 5.695131 3.853294 6.184606 6.363644 2.458461 2.836329 1.413715 2.420587 0.000000 5.111425 5.102763 2.770778 3.651595 2.493185 5.617203 6.015112 4.376164 6.941609 6.413501 2.846486 2.474982 2.449984 1.411678 1.409950 0.000000 2.130037 2.819979 6.724258 5.898825 5.730017 1.111149 2.186525 2.731341 2.190545 2.710719 3.019639 3.720686 3.506701 4.643827 4.492034 4.999766 0.000000 2.783606 2.116469 8.327001 6.790592 7.092562 2.183824 1.109100 2.961243 2.707606 2.187283 4.271123 4.845268 5.302694 6.201133 6.573247 6.973657 3.086427 0.000000 2.069279 2.114963 6.693448 5.678207 5.577722 3.225325 3.154603 1.105980 4.348015 4.472746 2.192512 3.162737 3.002839 4.390409 4.295431 4.875128 3.770687 3.404463 0.000000 2.683717 3.928178 9.538502 8.461239 8.439474 2.172487 2.843346 3.879951 1.103933 3.904640 5.064610 6.087461 5.510865 7.272741 6.814723 7.616022 3.106031 2.509995 4.305294 0.000000 2.712863 4.501475 9.038945 8.345357 8.093958 2.172948 3.546099 4.107382 1.103043 4.415866 4.826802 5.913904 4.889091 6.850096 6.010430 6.921158 2.526550 3.742791 4.751619 1.789426 0.000000 3.417502 4.276899 9.219898 8.185058 8.184999 2.172473 2.909251 4.486510 1.105032 3.294915 5.329515 6.114826 5.790756 7.158387 6.898022 7.530819 2.547700 3.014545 5.246465 1.796087 1.787250 0.000000 4.476520 2.699409 7.404830 5.545342 6.186457 3.543546 2.173556 4.093251 4.423686 1.102982 4.782653 4.623383 6.043453 5.790501 6.976249 6.882399 3.738070 2.534248 4.786206 4.684718 5.420288 4.261999 0.000000 4.269873 3.430724 8.172468 6.639081 7.039823 2.920292 2.174531 4.468585 3.305280 1.105720 5.188037 5.347936 6.181372 6.441249 7.151887 7.281210 3.043314 2.527798 5.312445 3.745939 4.264738 2.794731 1.787263 0.000000 3.930264 2.735636 6.386389 4.916332 5.275473 2.836237 2.179968 3.710106 3.889019 1.104179 3.960465 3.811231 5.011708 4.770557 5.777505 5.688665 2.500679 3.107081 4.690142 4.543320 4.656250 3.723444 1.788347 1.797280 0.000000 4.040429 2.462116 3.990058 2.449935 2.707863 4.186805 3.652224 2.775808 5.707035 3.844821 2.181658 1.092655 3.443109 2.180494 3.928863 3.460190 3.964737 4.502050 3.340456 6.153197 6.237825 6.149973 3.895394 4.921627 3.396553 0.000000 2.616002 4.109254 6.088237 6.085865 5.372536 3.703772 4.659142 2.727945 4.617049 5.735892 2.170813 3.431985 1.095060 3.885980 2.184185 3.444142 3.572598 5.304416 3.035403 5.059369 4.353231 5.531943 6.460353 6.396991 5.486285 4.340369 0.000000 4.950222 5.877762 4.840595 5.775506 4.661315 5.715627 6.573061 4.724135 6.726981 7.287176 3.448404 3.931046 2.177593 3.417044 1.094745 2.171450 5.182881 7.419233 5.096346 7.365606 6.384821 7.463882 7.965601 8.004811 6.701654 5.023585 2.516448 0.000000 6.177698 6.156573 2.422897 3.970193 2.688331 6.639755 7.051204 5.468819 7.933443 7.349361 3.939034 3.453299 3.453908 2.170851 2.196869 1.093008 5.950754 8.032803 5.947047 8.649933 7.861891 8.481154 7.799697 8.196366 6.549390 4.345454 4.367061 2.535084 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9578099 0.3010059 0.2517468</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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7503 NPrTT= 38601 LenC2= 6807 LenP2D= 22742.</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= 186 RedAO= T EigKep= 7.28D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29.</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">-781.142206974438</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.262549629680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120342655242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.425736545134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163186915454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.443927820324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.981808724811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.381830582035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.937902761712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.504988801094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123158219059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.509980919154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004992118059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.527994789564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018013870411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.530264001124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002269211560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.530459158742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195157618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.530461866687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002707945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.530344892923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000116973764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.530345123444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.530345116822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.530345236309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.530345295142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.530345298660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.530345298776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.530345298800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.530345298791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-781.530345299</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.789606894247e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.067514540037e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.386673891743e+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=154626272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124628 IEndB=      124628 NGot=   939524096 MDV=   788167333</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167333 LenY=   788132296</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=  17391 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">-1.37082047e+00 -8.01634219e-01 1.32725752e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000720358 -0.025252414 0.005000219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000200972 0.003210139 -0.028278701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.092467935 0.002986032 0.025087088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045698732 0.057501332 -0.062046832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037527351 -0.048693565 0.029985073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007041257 0.001671447 0.006039331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003890919 0.008161036 0.003329790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004617356 -0.004733224 -0.005378060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007782004 -0.004906629 0.004737390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004369579 0.011237960 0.000597723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003214045 -0.002868761 -0.004260825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000903835 0.009343717 -0.010484126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004690442 -0.009792377 0.005059676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006547983 -0.008760141 0.005837813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002620720 -0.005868631 0.006494172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014991078 0.005647116 -0.000220974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004667768 0.007010401 -0.001362243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000728955 -0.000063275 0.009152864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004414642 0.000267268 0.001066825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001154919 0.001723385 -0.004881979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000920569 -0.001645221 0.003307235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003312069 0.005566146 0.003242480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001214755 0.001799569 -0.002689063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004291732 0.002617987 0.004983606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001660084 -0.003733704 0.002779319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002083297 -0.002292911 0.002305764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000568553 0.000503095 -0.000427036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001474733 -0.001479545 0.002016331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001038760 0.000843769 -0.000992858</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.092467935</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017403387</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551967687775</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551982317995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014630220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551981976739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000341256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551982374172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000397434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551982425049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551982495666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551982496819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551982496889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551982496864</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">-781.551982497</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.779552482232e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.013547514809e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.360446574229e+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=154626272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124628 IEndB=      124628 NGot=   939524096 MDV=   788167333</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167333 LenY=   788132296</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="186">-18.799564 -18.799342 -18.787579 -18.780407 -14.209990 -10.014461 -9.977018 -9.970411 -9.968620 -9.941566 -9.939777 -9.936673 -9.936312 -9.936257 -9.906236 -9.902702 -1.108585 -0.998105 -0.953082 -0.910197 -0.819758 -0.756559 -0.736648 -0.710768 -0.675726 -0.645087 -0.628017 -0.583838 -0.562575 -0.546187 -0.527864 -0.499201 -0.476345 -0.467562 -0.457444 -0.453553 -0.446033 -0.430603 -0.420502 -0.410679 -0.407246 -0.390335 -0.379575 -0.362599 -0.358185 -0.352296 -0.346723 -0.344826 -0.336141 -0.333663 -0.300607 -0.289309 -0.268760 -0.260489 -0.256357 -0.253599 -0.237700 -0.235419 -0.224043 -0.137610 -0.068025 -0.050937 0.037776 0.041740 0.057740 0.066467 0.083277 0.088791 0.095788 0.102129 0.108999 0.121754 0.125981 0.129236 0.133387 0.137502 0.142781 0.150186 0.160948 0.167616 0.173923 0.177666 0.187126 0.193473 0.199918 0.211108 0.215978 0.221194 0.228933 0.236077 0.244205 0.261595 0.266193 0.272533 0.279721 0.288933 0.295641 0.300024 0.313221 0.318306 0.327130 0.333850 0.342888 0.359086 0.361534 0.370014 0.372016 0.380366 0.387096 0.391086 0.405323 0.414637 0.426777 0.437737 0.444279 0.455771 0.477075 0.490447 0.500550 0.512937 0.521996 0.540642 0.554577 0.572048 0.584638 0.601414 0.624020 0.645016 0.668415 0.675619 0.678397 0.720275 0.736300 0.769814 0.777049 0.807138 0.826931 0.838788 0.871246 0.887424 0.892189 0.914632 0.940249 0.948160 0.962987 0.983136 0.997101 1.008796 1.029605 1.041217 1.050082 1.072180 1.077866 1.089505 1.106687 1.124610 1.133225 1.158405 1.177919 1.251871 1.269184 1.294277 1.335458 1.347492 1.375068 1.457653 1.544716 1.708015 1.744455 1.805547 22.262463 22.439110 22.517865 22.531787 22.564362 22.571683 22.606479 22.627914 22.646345 22.674901 22.754548 31.343213 41.449170 41.516587 41.548725 41.554631</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="186">29.116759 29.116890 29.117108 29.117160 22.046858 15.959500 15.954375 15.959003 15.959467 15.953865 15.954328 15.955068 15.954843 15.953487 15.956017 15.956084 2.498184 2.250737 2.820738 2.759384 1.576487 1.630574 1.732709 1.657964 1.495814 1.967220 1.624678 1.596861 1.609141 1.548071 1.946979 1.741783 1.385028 1.705136 1.628583 1.708935 1.716078 1.490893 1.893220 1.257200 1.210230 1.492699 1.372491 1.216342 1.196529 1.366844 1.254230 1.220524 1.473809 1.236384 1.833244 2.347448 2.324920 1.326850 2.370072 1.348187 2.531206 2.319582 2.262825 2.438656 1.477071 1.784912 2.187445 2.219528 2.620085 1.864858 1.327605 1.079659 1.405741 1.357989 1.563562 1.482573 1.413140 1.725664 1.454755 1.439066 1.433596 1.826792 1.791259 1.225718 1.707698 1.630878 2.185666 1.419288 1.804828 1.401070 1.541916 1.896925 1.466965 1.636989 1.419462 1.166513 1.356933 1.540693 1.943523 1.461189 1.512782 1.730871 1.745352 2.000620 1.650571 1.623810 1.709904 1.579109 2.094928 1.723248 2.034937 2.102895 2.054997 2.296424 2.295713 2.026378 1.947148 2.078371 1.906467 1.919525 1.968308 1.964961 1.913717 1.983573 1.757562 2.584276 2.247588 2.155902 2.357486 3.304021 2.070252 1.965500 2.621171 2.545838 2.588838 2.391590 2.311310 2.524089 2.520331 2.515578 2.516020 2.658852 2.601402 3.035385 2.780722 2.942044 2.905115 2.901138 2.879270 2.909219 2.902918 2.939758 2.966812 2.671738 2.882765 2.759936 3.059716 2.669832 2.635485 2.871349 2.925284 2.643095 2.630361 2.706669 3.049564 2.891912 2.857227 2.942595 3.862336 3.006278 4.853350 5.131838 5.364172 5.140866 57.408505 57.414534 57.410283 57.407957 57.405434 57.396941 57.373485 57.391055 57.391704 57.398249 57.383414 80.066803 105.851816 105.843897 105.846545 105.838708</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.779552482232D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4163.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-19T11:56:37.000+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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.271364 -0.253094 -0.186029 -0.181638 0.031038 -0.025181 -0.072190 -0.144630 -0.720562 -0.714185 0.393085 -0.494820 -0.379046 0.350137 -0.175047 -0.380029 0.229183 0.236755 0.255635 0.235758 0.237558 0.213481 0.239467 0.224573 0.234022 0.314506 0.275219 0.242246 0.285155</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-10.01446 -9.97702 -9.97041 -9.96862 -9.94157 -9.93978 -9.93667 -9.93631 -9.93626 -9.90624 -9.90270 -1.10859 -0.99811 -0.95308 -0.91020 -0.81976 -0.75656 -0.73665 -0.71077 -0.67573 -0.64509 -0.62802 -0.58384 -0.56258 -0.54619 -0.52786 -0.49920 -0.47635 -0.46756 -0.45744 -0.45355 -0.44603 -0.43060 -0.42050 -0.41068 -0.40725 -0.39034 -0.37957 -0.36260 -0.35818 -0.35230 -0.34672 -0.34483 -0.33614 -0.33366 -0.30061 -0.28931 -0.26876 -0.26049 -0.25636 -0.25360 -0.23770 -0.23542 -0.22404</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.13761 -0.06803 -0.05094 0.03778 0.04174 0.05774 0.06647 0.08328 0.08879 0.09579 0.10213 0.10900 0.12175 0.12598 0.12924 0.13339 0.13750 0.14278 0.15019 0.16095 0.16762 0.17392 0.17767 0.18713 0.19347 0.19992 0.21111 0.21598 0.22119 0.22893 0.23608 0.24420 0.26159 0.26619 0.27253 0.27972 0.28893 0.29564 0.30002 0.31322 0.31831 0.32713 0.33385 0.34289 0.35909 0.36153 0.37001 0.37202 0.38037 0.38710 0.39109 0.40532 0.41464 0.42678 0.43774 0.44428 0.45577 0.47708 0.49045 0.50055 0.51294 0.52200 0.54064 0.55458 0.57205 0.58464 0.60141 0.62402 0.64502 0.66841 0.67562 0.67840 0.72028 0.73630 0.76981 0.77705 0.80714 0.82693 0.83879 0.87125 0.88742 0.89219 0.91463 0.94025 0.94816 0.96299 0.98314 0.99710 1.00880 1.02960 1.04122 1.05008 1.07218 1.07787 1.08951 1.10669 1.12461 1.13323 1.15840 1.17792 1.25187 1.26918 1.29428 1.33546 1.34749 1.37507 1.45765 1.54472 1.70802 1.74445 1.80555 22.26246 22.43911 22.51787 22.53179 22.56436 22.57168 22.60648 22.62791 22.64635 22.67490 22.75455 31.34321 41.44917 41.51659 41.54872 41.55463</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="186">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-18.79956 -18.79934 -18.78758 -18.78041 -14.20999 -10.01446 -9.97702 -9.97041 -9.96862 -9.94157 -9.93978 -9.93667 -9.93631 -9.93626 -9.90624 -9.90270 -1.10859 -0.99811 -0.95308 -0.91020 -0.81976 -0.75656 -0.73665 -0.71077 -0.67573 -0.64509 -0.62802 -0.58384 -0.56258 -0.54619 -0.52786 -0.49920 -0.47635 -0.46756 -0.45744 -0.45355 -0.44603 -0.43060 -0.42050 -0.41068 -0.40725 -0.39034 -0.37957 -0.36260 -0.35818 -0.35230 -0.34672 -0.34483 -0.33614 -0.33366 -0.30061 -0.28931 -0.26876 -0.26049 -0.25636 -0.25360 -0.23770 -0.23542 -0.22404 -0.13761 -0.06803 -0.05094 0.03778 0.04174 0.05774 0.06647 0.08328 0.08879 0.09579 0.10213 0.10900 0.12175 0.12598 0.12924 0.13339 0.13750 0.14278 0.15019 0.16095 0.16762 0.17392 0.17767 0.18713 0.19347 0.19992 0.21111 0.21598 0.22119 0.22893 0.23608 0.24420 0.26159 0.26619 0.27253 0.27972 0.28893 0.29564 0.30002 0.31322 0.31831 0.32713 0.33385 0.34289 0.35909 0.36153 0.37001 0.37202 0.38037 0.38710 0.39109 0.40532 0.41464 0.42678 0.43774 0.44428 0.45577 0.47708 0.49045 0.50055 0.51294 0.52200 0.54064 0.55458 0.57205 0.58464 0.60141 0.62402 0.64502 0.66841 0.67562 0.67840 0.72028 0.73630 0.76981 0.77705 0.80714 0.82693 0.83879 0.87125 0.88742 0.89219 0.91463 0.94025 0.94816 0.96299 0.98314 0.99710 1.00880 1.02960 1.04122 1.05008 1.07218 1.07787 1.08951 1.10669 1.12461 1.13323 1.15840 1.17792 1.25187 1.26918 1.29428 1.33546 1.34749 1.37507 1.45765 1.54472 1.70802 1.74445 1.80555 22.26246 22.43911 22.51787 22.53179 22.56436 22.57168 22.60648 22.62791 22.64635 22.67490 22.75455 31.34321 41.44917 41.51659 41.54872 41.55463</array>
                        <matrix cols="186"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="186">0.00000 0.00001 0.58056 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.08495 -0.00026 0.09010 0.00509 0.00302 0.01476 -0.01779 -0.01655 0.01190 0.01741 -0.02821 0.01952 0.00600 0.02124 -0.00588 0.00803 0.00042 -0.00368 0.00299 0.01001 -0.00450 -0.01161 -0.00955 0.00517 0.03278 0.00730 -0.00473 0.00468 0.00613 0.00099 -0.00626 -0.00070 -0.00412 0.02629 -0.01753 -0.00046 -0.00173 -0.00053 0.00345 0.00169 0.00190 0.00559 -0.00007 0.00864 -0.00478 -0.01159 -0.04990 -0.01063 -0.00575 -0.02035 -0.00024 -0.01670 0.00690 -0.00323 0.00360 0.00859 -0.01812 0.00146 0.00182 -0.01185 0.00561 0.00397 0.00690 -0.00106 0.00023 -0.00026 -0.00960 -0.01205 0.00606 0.00095 0.00066 -0.00106 0.00710 -0.00885 0.01074 0.00035 0.00683 -0.00222 -0.00703 0.00748 -0.00145 0.00146 0.00091 0.00494 0.00049 -0.00028 -0.00267 -0.00136 -0.00784 -0.00195 -0.00502 -0.00505 0.00363 0.01396 -0.00209 0.00371 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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">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">1.13246 0.85926 0.95074 0.92478 1.19214 1.09503 1.10597 0.37847 0.34876 0.28617 1.13243 0.85929 0.94772 0.92336 1.15347 1.04690 1.19874 0.34986 0.26904 0.40968 1.13276 0.85883 0.99107 0.93056 0.90024 1.29501 1.09066 0.20428 0.43446 0.37129 1.13276 0.85882 0.99183 0.92925 1.27708 1.01931 0.98903 0.40492 0.28472 0.31483 1.15967 0.83046 0.89541 0.64906 0.96580 0.98242 0.95734 0.11114 0.18488 0.24437 1.17448 0.81403 0.74920 0.53718 0.91277 0.74672 0.87886 0.11202 0.03057 0.06289 1.17450 0.81404 0.75149 0.52619 0.82651 0.90159 0.80302 0.08476 0.04919 0.07613 1.17457 0.81386 0.75867 0.60116 0.85120 0.77574 0.85521 0.04597 0.11257 0.13988 1.17421 0.81433 0.72623 0.69604 0.87893 0.92608 0.92013 0.15828 0.21488 0.20920 1.17422 0.81433 0.72717 0.68898 0.92880 0.86474 0.92893 0.21283 0.12796 0.23200 1.17440 0.81392 0.76014 0.40046 0.89557 0.88265 0.81101 -0.11838 -0.11034 0.09372 1.17436 0.81394 0.75290 0.59463 0.89565 0.91382 0.80947 0.10905 0.22998 0.21435 1.17442 0.81402 0.75611 0.57314 0.92060 0.88958 0.79116 0.09101 0.18408 0.17486 1.17440 0.81395 0.76809 0.35921 0.88386 0.82211 0.86547 -0.13022 -0.04439 0.09314 1.17441 0.81413 0.75583 0.52756 0.90410 0.89092 0.81299 -0.03330 0.12312 0.21226 1.17439 0.81405 0.75601 0.57559 0.95527 0.86487 0.79205 0.16044 0.10233 0.17694 0.51525 0.26964 0.51624 0.27016 0.51527 0.23337 0.50753 0.26241 0.50810 0.25330 0.50743 0.27657 0.50763 0.24867 0.50755 0.27948 0.50816 0.26481 0.50188 0.17461 0.51140 0.22008 0.51397 0.24557 0.50660 0.20471</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.273778 -0.290476 -0.209139 -0.202565 0.019454 -0.018738 -0.007434 -0.128837 -0.718298 -0.699956 0.396854 -0.508153 -0.368964 0.394389 -0.182018 -0.371936 0.215104 0.213599 0.251362 0.230062 0.238594 0.216000 0.243707 0.212964 0.227027 0.323509 0.268515 0.240460 0.288691</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">-1.71941395e+00 -1.03354227e+00 1.13872161e+00</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">-4.3703 -2.6270 2.8943</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8633</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.5436 -95.6155 -94.4148</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.2514 2.1636 3.5292</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.3523 0.5758 1.7765 -16.2514 2.1636 3.5292</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-64.2174 -20.9512 56.4193 -1.6297 -28.3400 48.1725 7.6756 -12.7177 32.3944 2.9575</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4091.2024 -1116.2090 -545.0818 -285.4267 264.3948 -143.9528 145.8506 212.6079 157.6595 -897.5679 -736.4670 -275.0947 71.6483 124.6265 -30.2237</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">-781.5519825</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.654E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.441E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.7488923,0.4280813,1.3208109,-12.0825234,1.6085958,2.6238504</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H13N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7194139 -1.0335423 1.1387216</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="-2.35939703"
                        y3="-1.40613278"
                        z3="0.07262479">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000060978 0.000024500 -0.000094645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000046991 0.000120247 -0.000027600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016551 0.000017761 -0.000013323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004543 0.000013196 -0.000004600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000040406 -0.000041742 0.000026333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000014273 0.000064823 0.000021734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003017 -0.000036616 0.000005656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000018699 -0.000175319 0.000148624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005073 -0.000024611 -0.000002510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015895 -0.000009775 -0.000009466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006044 0.000027682 -0.000018857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005054 -0.000000691 -0.000009070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026009 -0.000001032 -0.000020685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000020519 0.000035066 -0.000013225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005170 -0.000000476 0.000003849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007942 -0.000020684 0.000003766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003352 -0.000021629 -0.000000873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002219 -0.000001538 -0.000007857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003361 0.000008347 -0.000006287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006093 0.000001291 0.000002656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003562 0.000005913 -0.000001105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003153 0.000002024 0.000004465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000012818 0.000008974 0.000019973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002302 -0.000003715 0.000014607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006998 0.000001985 -0.000005807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003127 -0.000005595 0.000000581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003771 0.000001253 -0.000001530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001721 0.000003756 -0.000003261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000936 0.000006601 -0.000011543</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.91629349"
                        y3="0.44759558"
                        z3="-1.33044155"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.32547896"
                        y3="1.22163428"
                        z3="-0.46014405"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.59724278"
                        y3="2.23941681"
                        z3="-1.54377459"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.09351675"
                        y3="1.273823"
                        z3="-0.845798"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.83138396"
                        y3="-0.18364488"
                        z3="0.78934714"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.99951782"
                        y3="0.83047603"
                        z3="-0.3686902"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.45937282"
                        y3="-0.90718474"
                        z3="-0.97435289"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.1011461"
                        y3="-0.53716334"
                        z3="1.55425585"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.83018809"
                        y3="2.30012199"
                        z3="0.00977807"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.00165573"
                        y3="-0.87552516"
                        z3="-0.51022789"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.85013865"
                        y3="0.18450792"
                        z3="-0.88542481"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.50546991"
                        y3="-1.94317018"
                        z3="0.27286813"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.19489504"
                        y3="0.15418402"
                        z3="-0.45997488"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.85708212"
                        y3="-1.95035439"
                        z3="0.68721282"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.72057748"
                        y3="-0.89752611"
                        z3="0.32130506"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.02747953"
                        y3="0.16412229"
                        z3="1.47304942"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.97207335"
                        y3="0.65644746"
                        z3="-0.8726281"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.59462002"
                        y3="-1.57911382"
                        z3="-1.84234506"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.87605256"
                        y3="-0.91400563"
                        z3="0.86419994"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.89650729"
                        y3="-1.31775443"
                        z3="2.30625571"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.49460074"
                        y3="0.35125929"
                        z3="2.0805581"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.86525085"
                        y3="2.93614775"
                        z3="-0.89067225"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.64457876"
                        y3="2.61924277"
                        z3="0.68620033"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.8620466"
                        y3="2.46750995"
                        z3="0.51365849"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.47379348"
                        y3="1.01904085"
                        z3="-1.48192665"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.17141835"
                        y3="-2.75149921"
                        z3="0.56881306"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.23713193"
                        y3="-2.77602829"
                        z3="1.29737013"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.77045499"
                        y3="-0.87272804"
                        z3="0.62430287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1219999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO4/c1-7-8(2)16-11(15-7)9-4-3-5-10(6-9)12(13)14/h3-8,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,16,12,6,7,11,14,8,5,3,4,1,2/E:(1,2)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s1s2;s6;s7;s8;s11;s11;s5s12;s13;s14s15;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241275</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H13NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.3594"
                        y3="-1.40613"
                        z3="0.07263"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.91629"
                        y3="0.4476"
                        z3="-1.33044"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.32548"
                        y3="1.22163"
                        z3="-0.46014"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.59724"
                        y3="2.23942"
                        z3="-1.54378"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.09352"
                        y3="1.27382"
                        z3="-0.8458"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.83138"
                        y3="-0.18365"
                        z3="0.78935"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.99952"
                        y3="0.83048"
                        z3="-0.36869"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.45937"
                        y3="-0.90719"
                        z3="-0.97435"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.10115"
                        y3="-0.53716"
                        z3="1.55426"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.83019"
                        y3="2.30012"
                        z3="0.00978"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.00166"
                        y3="-0.87553"
                        z3="-0.51023"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.85014"
                        y3="0.18451"
                        z3="-0.88543"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.50547"
                        y3="-1.94317"
                        z3="0.27287"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1949"
                        y3="0.15418"
                        z3="-0.45998"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.85708"
                        y3="-1.95035"
                        z3="0.68721"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.72058"
                        y3="-0.89753"
                        z3="0.32131"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.02748"
                        y3="0.16412"
                        z3="1.47305"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.97207"
                        y3="0.65645"
                        z3="-0.87263"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.59462"
                        y3="-1.57911"
                        z3="-1.84235"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.87605"
                        y3="-0.91401"
                        z3="0.8642"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.89651"
                        y3="-1.31775"
                        z3="2.30626"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.4946"
                        y3="0.35126"
                        z3="2.08056"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.86525"
                        y3="2.93615"
                        z3="-0.89067"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.64458"
                        y3="2.61924"
                        z3="0.6862"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.86205"
                        y3="2.46751"
                        z3="0.51366"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.47379"
                        y3="1.01904"
                        z3="-1.48193"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.17142"
                        y3="-2.7515"
                        z3="0.56881"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.23713"
                        y3="-2.77603"
                        z3="1.29737"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.77046"
                        y3="-0.87273"
                        z3="0.6243"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C11H13NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1219999999999</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/C11H13NO4/c1-7-8(2)16-11(15-7)9-4-3-5-10(6-9)12(13)14/h3-8,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,16,12,6,7,11,14,8,5,3,4,1,2/E:(1,2)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s1s2;s6;s7;s8;s11;s11;s5s12;s13;s14s15;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;/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-9113.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=000241275-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">000241275</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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="29">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000229 0.000059 0.083829 0.031823</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.121521e-06</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">1093.5936897432</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-2.359397"
                                 y3="-1.406133"
                                 z3="0.072625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.916293"
                                 y3="0.447596"
                                 z3="-1.330442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.325479"
                                 y3="1.221634"
                                 z3="-0.460144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.597243"
                                 y3="2.239417"
                                 z3="-1.543775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.093517"
                                 y3="1.273823"
                                 z3="-0.845798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.831384"
                                 y3="-0.183645"
                                 z3="0.789347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.999518"
                                 y3="0.830476"
                                 z3="-0.36869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.459373"
                                 y3="-0.907185"
                                 z3="-0.974353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.101146"
                                 y3="-0.537163"
                                 z3="1.554256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.830188"
                                 y3="2.300122"
                                 z3="0.009778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.001656"
                                 y3="-0.875525"
                                 z3="-0.510228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.850139"
                                 y3="0.184508"
                                 z3="-0.885425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.50547"
                                 y3="-1.94317"
                                 z3="0.272868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.194895"
                                 y3="0.154184"
                                 z3="-0.459975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.857082"
                                 y3="-1.950354"
                                 z3="0.687213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.720577"
                                 y3="-0.897526"
                                 z3="0.321305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.02748"
                                 y3="0.164122"
                                 z3="1.473049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.972073"
                                 y3="0.656447"
                                 z3="-0.872628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.59462"
                                 y3="-1.579114"
                                 z3="-1.842345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.876053"
                                 y3="-0.914006"
                                 z3="0.8642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.896507"
                                 y3="-1.317754"
                                 z3="2.306256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.494601"
                                 y3="0.351259"
                                 z3="2.080558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.865251"
                                 y3="2.936148"
                                 z3="-0.890672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.644579"
                                 y3="2.619243"
                                 z3="0.6862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.862047"
                                 y3="2.46751"
                                 z3="0.513658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.473793"
                                 y3="1.019041"
                                 z3="-1.481927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.171418"
                                 y3="-2.751499"
                                 z3="0.568813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.237132"
                                 y3="-2.776028"
                                 z3="1.29737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.770455"
                                 y3="-0.872728"
                                 z3="0.624303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1219999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO4/c1-7-8(2)16-11(15-7)9-4-3-5-10(6-9)12(13)14/h3-8,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,16,12,6,7,11,14,8,5,3,4,1,2/E:(1,2)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s1s2;s6;s7;s8;s11;s11;s5s12;s13;s14s15;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.366696 0.000000 7.202539 6.349510 0.000000 6.361687 4.860879 2.279679 0.000000 6.144911 5.100561 1.291969 1.290671 0.000000 1.493633 2.393609 7.399779 6.386288 6.316832 0.000000 2.367896 1.498313 7.336004 5.889794 6.127745 1.548470 0.000000 1.468045 1.473434 6.185531 5.165412 5.049963 2.348736 2.399654 0.000000 2.446227 3.750309 8.840768 7.885151 7.797635 1.523928 2.604178 3.675560 0.000000 3.736565 2.462366 7.251726 5.645726 6.072527 2.603234 1.527013 3.624150 3.471445 0.000000 2.486002 2.467638 4.808813 4.186330 3.783173 3.189820 3.452195 1.530148 4.602434 4.284359 0.000000 3.707981 2.814321 3.651641 2.776409 2.494178 4.061282 3.937531 2.556080 5.566693 4.338435 1.410673 0.000000 2.921638 3.761822 5.014555 5.016945 4.277668 3.807529 4.515490 2.547437 4.983946 5.403828 1.417844 2.446927 0.000000 4.843535 4.212561 2.383031 2.384262 1.486598 5.190223 5.239049 3.839891 6.646444 5.484266 2.426451 1.410778 2.791077 0.000000 4.295648 4.905044 4.179823 4.804095 3.778123 5.011328 5.695130 3.853294 6.184606 6.363644 2.458461 2.836329 1.413714 2.420586 0.000000 5.111424 5.102762 2.770778 3.651595 2.493185 5.617202 6.015112 4.376163 6.941609 6.413501 2.846486 2.474981 2.449983 1.411678 1.409950 0.000000 2.130037 2.819979 6.724259 5.898825 5.730017 1.111149 2.186524 2.731340 2.190545 2.710719 3.019638 3.720686 3.506701 4.643827 4.492034 4.999766 0.000000 2.783606 2.116470 8.327001 6.790592 7.092562 2.183824 1.109100 2.961242 2.707606 2.187284 4.271122 4.845268 5.302694 6.201133 6.573246 6.973656 3.086426 0.000000 2.069279 2.114964 6.693448 5.678207 5.577722 3.225325 3.154603 1.105979 4.348015 4.472746 2.192512 3.162737 3.002839 4.390409 4.295431 4.875128 3.770687 3.404463 0.000000 2.683717 3.928179 9.538503 8.461239 8.439475 2.172487 2.843346 3.879952 1.103933 3.904641 5.064610 6.087462 5.510866 7.272742 6.814723 7.616022 3.106030 2.509995 4.305294 0.000000 2.712863 4.501475 9.038944 8.345358 8.093958 2.172948 3.546099 4.107382 1.103043 4.415866 4.826802 5.913905 4.889091 6.850096 6.010430 6.921158 2.526549 3.742791 4.751619 1.789427 0.000000 3.417502 4.276900 9.219899 8.185058 8.185000 2.172473 2.909250 4.486510 1.105031 3.294915 5.329515 6.114827 5.790756 7.158387 6.898022 7.530819 2.547700 3.014545 5.246465 1.796087 1.787249 0.000000 4.476520 2.699409 7.404830 5.545342 6.186457 3.543546 2.173556 4.093251 4.423686 1.102982 4.782653 4.623383 6.043453 5.790501 6.976249 6.882399 3.738070 2.534249 4.786207 4.684718 5.420288 4.262000 0.000000 4.269873 3.430724 8.172468 6.639081 7.039823 2.920292 2.174531 4.468585 3.305280 1.105720 5.188037 5.347937 6.181372 6.441249 7.151887 7.281210 3.043314 2.527798 5.312445 3.745939 4.264739 2.794731 1.787262 0.000000 3.930264 2.735635 6.386390 4.916332 5.275474 2.836237 2.179968 3.710106 3.889019 1.104179 3.960465 3.811231 5.011708 4.770557 5.777505 5.688665 2.500679 3.107080 4.690142 4.543321 4.656249 3.723444 1.788346 1.797280 0.000000 4.040429 2.462115 3.990059 2.449935 2.707864 4.186805 3.652224 2.775808 5.707035 3.844820 2.181658 1.092656 3.443109 2.180494 3.928863 3.460190 3.964737 4.502049 3.340455 6.153197 6.237825 6.149973 3.895394 4.921627 3.396553 0.000000 2.616002 4.109254 6.088236 6.085865 5.372536 3.703772 4.659142 2.727945 4.617049 5.735892 2.170813 3.431985 1.095060 3.885979 2.184185 3.444142 3.572598 5.304416 3.035403 5.059370 4.353231 5.531943 6.460353 6.396991 5.486285 4.340369 0.000000 4.950221 5.877762 4.840594 5.775506 4.661315 5.715627 6.573061 4.724135 6.726981 7.287175 3.448405 3.931045 2.177593 3.417044 1.094745 2.171449 5.182882 7.419232 5.096345 7.365607 6.384821 7.463882 7.965601 8.004811 6.701654 5.023585 2.516448 0.000000 6.177698 6.156573 2.422897 3.970193 2.688331 6.639755 7.051204 5.468820 7.933443 7.349361 3.939034 3.453299 3.453908 2.170852 2.196869 1.093008 5.950754 8.032803 5.947047 8.649934 7.861890 8.481154 7.799697 8.196366 6.549390 4.345455 4.367061 2.535084 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H13NO4</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="-2.34989"
                                 y3="1.174097"
                                 z3="0.467834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.563417"
                                 y3="-0.968795"
                                 z3="1.092913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.542042"
                                 y3="-0.616496"
                                 z3="-0.614578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.07126"
                                 y3="-2.145614"
                                 z3="0.219412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.383675"
                                 y3="-0.94865"
                                 z3="-0.148699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.811352"
                                 y3="0.209801"
                                 z3="-0.575299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.732537"
                                 y3="-1.143921"
                                 z3="0.172354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.275577"
                                 y3="0.473496"
                                 z3="1.182091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.199502"
                                 y3="0.634182"
                                 z3="-1.039301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.493726"
                                 y3="-2.370727"
                                 z3="-0.704962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.101853"
                                 y3="0.781784"
                                 z3="0.59133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.083392"
                                 y3="-0.226334"
                                 z3="0.489954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.404671"
                                 y3="2.103777"
                                 z3="0.177908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.349441"
                                 y3="0.112813"
                                 z3="-0.031959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.680964"
                                 y3="2.41847"
                                 z3="-0.342317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.672164"
                                 y3="1.421647"
                                 z3="-0.451052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.082762"
                                 y3="0.213079"
                                 z3="-1.414224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.637672"
                                 y3="-1.271179"
                                 z3="0.800557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.346213"
                                 y3="0.796348"
                                 z3="2.237538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.90105"
                                 y3="0.65963"
                                 z3="-0.187332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.166755"
                                 y3="1.639378"
                                 z3="-1.492305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.585396"
                                 y3="-0.071158"
                                 z3="-1.797375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.350868"
                                 y3="-3.268699"
                                 z3="-0.080616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.363644"
                                 y3="-2.547104"
                                 z3="-1.364319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.593499"
                                 y3="-2.237837"
                                 z3="-1.330375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.864334"
                                 y3="-1.251969"
                                 z3="0.796522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.372148"
                                 y3="2.872337"
                                 z3="0.248785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.902544"
                                 y3="3.440825"
                                 z3="-0.665057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.668689"
                                 y3="1.631432"
                                 z3="-0.848035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1219999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO4/c1-7-8(2)16-11(15-7)9-4-3-5-10(6-9)12(13)14/h3-8,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,16,12,6,7,11,14,8,5,3,4,1,2/E:(1,2)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:29OOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s1s2;s6;s7;s8;s11;s11;s5s12;s13;s14s15;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9578099 0.3010059 0.2517468</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= 7503 NPrTT= 38601 LenC2= 6807 LenP2D= 22742.</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= 186 RedAO= T EigKep= 7.28D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29.</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">-781.153515881611</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.204572605483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051056723871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.182277435098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022295170384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.154553045466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.027724389632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.154634150786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081105319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.039116857618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.115517293167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.699951240018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.660834382399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.625030931573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">14.074920308445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.051438560684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-17.426407629111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.026751851766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024686708917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.457986098659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.431234246892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.408516654179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049469444480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.389950616580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018566037599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.549990220264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160039603684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551282117292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001291897028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551853557185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000571439893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551904179865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050622680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551939078886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034899021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551948120534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009041648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551951848072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003727538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551952159208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551952188608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551952191351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551952191696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551952191711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.551952191733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-781.551952192</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.779553429089e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.013547603810e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.360446618966e+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=154626580.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124936 IEndB=      124936 NGot=   939524096 MDV=   788167025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167025 LenY=   788131988</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=  17391 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523616 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=154510282.</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= 17391 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 3.58D+02 9.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 3.76D+02 6.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 9.54D-01 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 7.86D-04 4.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 1.40D-07 3.81D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 1.11D-11 3.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 2.79D-15 5.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 420 with 90 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 139.23 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">178.376 -4.216 148.867 -11.230 -7.190 90.448</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">323.748 0.184 322.225 -52.608 -37.513 163.329</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">PT1713.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-19T12:03:49.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.79956 -18.79934 -18.78757 -18.78040 -14.20999 -10.01446 -9.97703 -9.97042 -9.96863 -9.94155 -9.93978 -9.93667 -9.93631 -9.93625 -9.90624 -9.90271 -1.10858 -0.99810 -0.95308 -0.91020 -0.81976 -0.75656 -0.73665 -0.71077 -0.67573 -0.64509 -0.62802 -0.58384 -0.56257 -0.54619 -0.52786 -0.49920 -0.47634 -0.46756 -0.45744 -0.45355 -0.44603 -0.43060 -0.42050 -0.41068 -0.40724 -0.39034 -0.37958 -0.36260 -0.35819 -0.35230 -0.34673 -0.34483 -0.33614 -0.33367 -0.30061 -0.28931 -0.26876 -0.26049 -0.25635 -0.25359 -0.23770 -0.23542 -0.22404</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.13761 -0.06803 -0.05093 0.03777 0.04174 0.05773 0.06647 0.08329 0.08879 0.09578 0.10213 0.10900 0.12174 0.12598 0.12924 0.13338 0.13750 0.14279 0.15017 0.16095 0.16761 0.17392 0.17767 0.18712 0.19347 0.19991 0.21111 0.21599 0.22120 0.22893 0.23609 0.24416 0.26158 0.26615 0.27256 0.27971 0.28893 0.29563 0.30001 0.31322 0.31829 0.32712 0.33380 0.34288 0.35911 0.36154 0.36998 0.37202 0.38037 0.38707 0.39111 0.40533 0.41463 0.42677 0.43775 0.44431 0.45575 0.47710 0.49041 0.50057 0.51292 0.52198 0.54065 0.55457 0.57209 0.58466 0.60142 0.62406 0.64498 0.66841 0.67558 0.67839 0.72027 0.73631 0.76984 0.77708 0.80714 0.82694 0.83880 0.87125 0.88742 0.89218 0.91463 0.94025 0.94818 0.96298 0.98311 0.99712 1.00880 1.02959 1.04121 1.05007 1.07214 1.07783 1.08950 1.10668 1.12459 1.13321 1.15840 1.17791 1.25185 1.26918 1.29426 1.33544 1.34748 1.37506 1.45765 1.54470 1.70803 1.74445 1.80554 22.26246 22.43911 22.51787 22.53178 22.56436 22.57169 22.60648 22.62792 22.64635 22.67490 22.75455 31.34321 41.44917 41.51659 41.54873 41.55463</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.273822 -0.290558 -0.209125 -0.202558 0.019500 -0.018715 -0.007490 -0.128690 -0.718299 -0.700090 0.396873 -0.507639 -0.369080 0.394126 -0.181970 -0.371865 0.215100 0.213636 0.251336 0.230074 0.238598 0.216005 0.243748 0.212995 0.227058 0.323238 0.268516 0.240430 0.288671</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.273822 -0.290558 -0.209125 -0.202558 0.019500 0.196385 0.206146 0.122646 -0.033623 -0.016289 0.396873 -0.184401 -0.100564 0.394126 0.058460 -0.083195</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">-1.94077597e+00 1.12735980e+00 -5.32906249e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.78376244e+02 -4.21611523e+00 1.48867435e+02 -1.12301312e+01 -7.19043550e+00 9.04475591e+01</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">-15.5063 -8.8905 -0.0006 -0.0003 0.0003 0.3301 15.1127 19.2680 51.4741</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">12.2310 18.9989 51.4719 71.0571 127.3474 151.6116 179.6754 206.5103 215.7282 220.2799 259.8352 283.4719 314.7883 346.3558 379.9615 424.0018 460.7285 468.9158 507.2050 530.8890 562.0960 611.5179 656.0238 679.1559 702.7488 728.6334 774.6469 788.8948 808.5691 823.2023 850.1692 882.2143 906.9841 952.2736 968.2941 976.7610 988.8475 1002.8177 1013.0090 1053.1877 1069.8239 1080.5653 1087.0797 1119.7998 1142.2129 1173.0610 1174.0044 1197.6603 1221.1468 1238.8606 1271.2433 1282.7679 1292.8792 1306.2343 1324.1867 1369.2479 1370.9770 1392.3210 1395.9525 1397.6438 1427.9365 1461.5548 1462.8392 1472.3568 1476.6257 1480.3045 1589.1385 1614.7678 2959.8778 2986.9437 2990.8443 2995.3733 3014.6780 3086.5590 3092.1150 3101.4150 3103.0881 3145.9083 3164.8158 3186.1155 3187.9563</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">4.7423 4.0501 10.2951 3.7952 6.6811 4.9572 4.2364 1.1391 1.7559 1.4037 4.2281 4.6801 2.9081 3.5937 6.5842 3.2413 5.5573 4.9484 3.4700 5.1596 5.4197 6.5644 7.3705 5.4844 2.7110 9.2963 4.9538 2.4115 2.9530 1.7688 2.2574 3.4426 6.4760 1.6196 1.4736 1.2441 5.9604 1.3766 3.3165 2.7141 1.7117 1.6836 1.7128 2.7302 2.1927 2.0131 1.1371 3.3611 4.1229 1.3506 1.3012 1.3254 1.1690 1.2701 1.3746 1.7119 10.2426 1.2440 1.2463 7.4087 2.9620 1.0442 1.0609 2.7387 1.0494 1.0473 6.9691 6.9940 1.0836 1.0853 1.0377 1.0365 1.0866 1.0989 1.0990 1.1002 1.1003 1.0877 1.0946 1.0945 1.0940</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0004 0.0009 0.0161 0.0113 0.0638 0.0671 0.0806 0.0286 0.0481 0.0401 0.1682 0.2216 0.1698 0.2540 0.5601 0.3433 0.6950 0.6411 0.5260 0.8568 1.0089 1.4463 1.8689 1.4905 0.7888 2.9079 1.7514 0.8843 1.1375 0.7062 0.9613 1.5786 3.1388 0.8653 0.8140 0.6993 3.4339 0.8156 2.0052 1.7737 1.1542 1.1582 1.1926 2.0171 1.6855 1.6321 0.9234 2.8406 3.6224 1.2213 1.2390 1.2850 1.1513 1.2768 1.4201 1.8910 11.3428 1.4208 1.4310 8.5267 3.5584 1.3142 1.3375 3.4980 1.3481 1.3521 10.3693 10.7447 5.5931 5.7050 5.4689 5.4793 5.8184 6.1680 6.1910 6.2352 6.2421 6.3421 6.4593 6.5459 6.5509</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">1.4366 3.3572 0.2744 0.3190 0.3840 3.1251 2.6937 0.3425 1.0274 0.4022 1.7855 1.4631 0.4910 6.7146 1.0626 1.0083 0.7013 4.9828 5.6014 4.2090 8.5058 9.3874 13.2159 4.4770 44.8664 17.0190 17.1246 5.7127 1.9553 41.0686 10.1589 11.4328 55.6284 9.7438 29.1089 14.4384 1.6898 5.3460 68.5239 150.6118 13.4071 43.6438 10.6142 7.1294 0.9762 1.0882 17.4552 112.8965 180.2697 15.4779 3.3833 0.4398 33.5325 12.8391 1.4165 0.1449 114.1265 23.7619 23.1196 3.1058 19.0117 18.4079 0.3606 23.5340 10.5245 12.3773 5.9817 1.1749 15.4255 65.7537 15.3974 24.1168 31.6643 30.8984 21.5224 6.7148 41.0921 4.7258 7.1594 1.1342 9.9375</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">-0.01 -0.01 0.14 -0.01 -0.06 -0.05 0.03 0.02 0.03 0.11 0.04 0.20 0.05 0.01 0.08 -0.04 0.08 0.06 0.00 0.01 -0.07 0.02 -0.07 0.03 -0.06 0.12 0.15 0.03 0.11 -0.21 -0.01 -0.05 -0.03 0.03 -0.03 0.04 -0.06 -0.08 -0.14 0.01 -0.02 0.00 -0.08 -0.07 -0.18 -0.04 -0.04 -0.11 -0.07 0.17 0.04 0.00 -0.08 -0.09 0.09 -0.14 0.05 -0.03 0.04 0.17 -0.08 0.15 0.23 -0.08 0.18 0.10 0.06 0.05 -0.30 0.03 0.15 -0.22 0.02 0.20 -0.20 0.08 -0.01 0.12 -0.09 -0.10 -0.19 -0.13 -0.09 -0.27 -0.06 -0.03 -0.14 -0.03 0.02 0.06 -0.04 0.05 0.15 -0.09 -0.06 -0.07 -0.10 -0.03 -0.01 -0.08 -0.04 -0.03 0.08 0.02 0.01 0.11 -0.01 -0.04 -0.03 0.05 0.08 0.09 -0.05 -0.06 0.34 0.06 -0.08 -0.03 0.03 0.04 -0.05 0.01 0.03 -0.03 0.01 0.01 -0.06 -0.02 -0.01 -0.04 -0.01 -0.03 -0.05 -0.03 -0.04 0.13 0.09 0.05 0.04 -0.13 -0.17 -0.01 0.09 0.06 0.04 -0.10 -0.10 0.06 -0.04 -0.05 0.17 -0.06 -0.10 0.33 0.04 -0.11 0.44 0.03 -0.21 0.41 0.18 0.05 -0.06 0.02 0.06 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               <property>
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