<?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">000289879</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.31654"
                        y3="1.61787"
                        z3="-1.26685"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.07045"
                        y3="-1.78295"
                        z3="0.76435"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.46361"
                        y3="1.44359"
                        z3="1.02759"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.92383"
                        y3="0.01513"
                        z3="0.14825"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.18226"
                        y3="-0.14235"
                        z3="0.41922"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.79789"
                        y3="-1.33151"
                        z3="0.19734"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.65179"
                        y3="-1.92851"
                        z3="-1.2115"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.57362"
                        y3="-0.52085"
                        z3="-0.04615"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.76703"
                        y3="-2.4713"
                        z3="-1.41066"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.33421"
                        y3="1.04715"
                        z3="-0.42803"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.16924"
                        y3="0.24952"
                        z3="1.90078"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.26409"
                        y3="-0.94838"
                        z3="0.41841"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.81634"
                        y3="-1.55826"
                        z3="-0.87168"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.78167"
                        y3="1.41588"
                        z3="-0.16796"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6544"
                        y3="0.46492"
                        z3="0.19029"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.75617"
                        y3="0.27837"
                        z3="0.35286"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.12417"
                        y3="2.84573"
                        z3="-0.36349"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.54501"
                        y3="-2.12809"
                        z3="0.94674"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.39437"
                        y3="-2.73936"
                        z3="-1.35851"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.87569"
                        y3="-1.16284"
                        z3="-1.98115"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.87079"
                        y3="-3.46551"
                        z3="-0.91809"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.94814"
                        y3="-2.6615"
                        z3="-2.49134"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.67747"
                        y3="-0.50458"
                        z3="2.51478"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.84589"
                        y3="0.36351"
                        z3="2.29708"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.69383"
                        y3="1.20287"
                        z3="2.07714"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.84404"
                        y3="-1.79126"
                        z3="-1.18662"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.71556"
                        y3="0.67248"
                        z3="0.35147"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.82159"
                        y3="3.44831"
                        z3="0.50824"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.5923"
                        y3="3.26875"
                        z3="-1.23567"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.19853"
                        y3="3.01458"
                        z3="-0.5188"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.2891"
                        y3="1.97027"
                        z3="1.22089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <formula concise="C13H14O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</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/C13H14O4/c1-7-6-10(14)8-4-3-5-9(12(16)17)13(8,2)11(7)15/h5-6,8,16H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,9,7,13,15,14,6,8,12,10,16,5,2,1,3,4/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1/rA:31O1O1OO1CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s5;s5;s2s6;s8s9;s10;s12s14;s3s4s8;s14;s6;s7;s7;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1228.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=000289879.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">000289879</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 13 14 14 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">10 12 16 31 16 6 8 10 11 7 12 18 9 19 20 13 16 13 21 22 14 23 24 25 15 26 15 17 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2053 1.211 1.3779 0.9981 1.2143 1.5569 1.5152 1.549 1.5326 1.5371 1.5315 1.1225 1.5321 1.1093 1.1085 1.3478 1.482 1.4917 1.1144 1.1121 1.5162 1.0972 1.0957 1.1023 1.4838 1.0998 1.3395 1.4832 1.0932 1.1021 1.1057 1.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">16 6 6 6 8 8 10 5 5 5 7 7 12 6 6 6 9 9 19 5 5 13 7 7 7 13 13 21 1 1 5 5 5 5 23 23 24 2 2 6 8 8 9 10 10 15 12 12 14 3 3 4 14 14 14 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">31 8 10 11 10 11 11 7 12 18 12 18 18 9 19 20 19 20 20 13 16 16 13 21 22 21 22 22 5 14 14 23 24 25 24 25 25 6 15 15 9 26 26 15 17 17 14 27 27 4 8 8 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">111.4368 110.0921 107.3776 109.1305 109.2692 111.6288 109.2428 111.5581 113.0203 107.7607 108.6913 108.3533 107.2674 110.1676 109.9839 110.4217 110.1041 109.9684 106.1216 123.0768 121.0195 115.867 112.8057 110.1724 109.738 108.7148 109.9514 105.1748 124.3489 121.3087 114.283 111.1796 112.5893 111.824 107.3516 106.5245 107.0407 120.4203 121.6803 117.899 124.4534 120.446 115.0971 119.6843 115.6128 124.6929 123.0871 114.4243 122.4841 118.0334 114.7375 127.2291 111.0644 111.2063 113.1183 106.4205 107.2349 107.4636</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">31 31 8 8 8 10 10 10 11 11 11 6 6 10 10 11 11 6 6 8 8 11 11 6 6 6 8 8 8 10 10 10 5 5 5 12 12 12 18 18 18 5 5 7 7 18 18 6 6 6 19 19 19 20 20 20 5 5 16 16 5 5 13 13 7 7 21 21 22 22 1 1 5 5 2 2 6 6 10 10 17 17 10 10 10 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 16 16 16 16 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">4 8 7 12 18 7 12 18 7 12 18 13 16 13 16 13 16 1 14 1 14 1 14 23 24 25 23 24 25 23 24 25 9 19 20 9 19 20 9 19 20 2 15 2 15 2 15 13 21 22 13 21 22 13 21 22 9 26 9 26 3 4 3 4 8 26 8 26 8 26 15 17 15 17 14 27 14 27 12 27 12 27 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-3.5573 176.379 47.3254 170.1627 -71.4941 -71.5347 51.3026 169.6458 170.166 -66.9967 51.3466 -17.7965 164.4983 99.899 -77.8062 -139.1576 43.1372 123.4085 -53.8116 4.0201 -173.2001 -118.3649 64.415 -72.0163 48.4889 169.0537 49.9008 170.406 -69.0292 170.8595 -68.6353 51.9295 -61.2021 177.2506 60.4633 173.52 51.9727 -64.8146 57.2637 -64.2836 178.9291 152.9547 -27.2756 -82.6282 97.1415 34.3246 -145.9057 42.7239 -78.9639 165.6893 164.1997 42.5119 -72.8349 -79.2104 159.1018 43.7551 1.0456 -179.6712 178.86 -1.8567 7.1668 -172.9038 -170.6963 9.2331 -13.7452 166.9371 108.7629 -70.5548 -136.5917 44.0907 -146.1834 32.7221 31.1304 -149.9641 -178.7013 0.5428 1.5321 -179.2238 -3.2245 177.5914 177.9759 -1.2082 79.8122 -38.5061 -159.5468 -101.3443 140.3374 19.2967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7988 LenP2D= 27203.</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= 198 RedAO= T EigKep= 8.24D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 15 out of a maximum of 186</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="87">0.00105 0.00228 0.00304 0.00547 0.00658 0.00969 0.01111 0.01248 0.01572 0.01613 0.01964 0.01979 0.02503 0.02771 0.03324 0.03395 0.03708 0.04265 0.04725 0.05014 0.05216 0.05448 0.05693 0.05787 0.05847 0.06383 0.07142 0.07176 0.07560 0.07704 0.07777 0.08847 0.09452 0.10461 0.11940 0.13716 0.14743 0.15707 0.15973 0.15987 0.16013 0.16015 0.16060 0.16077 0.16659 0.18942 0.19521 0.21819 0.23470 0.24135 0.24729 0.24945 0.25034 0.25527 0.25983 0.27231 0.27656 0.28230 0.28551 0.28908 0.29936 0.30181 0.31363 0.32145 0.32288 0.32378 0.32644 0.32755 0.32939 0.33095 0.33219 0.33447 0.33716 0.33848 0.33994 0.34184 0.34380 0.34435 0.35654 0.47730 0.48874 0.49131 0.53720 0.54074 0.76775 0.97983 1.00490</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.79023931D-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">0.00038833 0.00000011</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="178">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="178">2.38550 2.39845 2.65099 1.88077 2.37567 2.96817 2.90507 2.92816 2.96355 2.93743 2.89572 2.09489 2.91155 2.08726 2.09187 2.58473 2.82974 2.84647 2.10003 2.09330 2.84856 2.08846 2.08553 2.07596 2.79733 2.07587 2.59523 2.84723 2.07400 2.09137 2.08796 2.08237 1.88364 1.92419 1.89850 1.86309 1.91479 1.95350 1.90844 1.96273 1.97380 1.88281 1.91104 1.87136 1.85589 1.90675 1.90648 1.92263 1.93163 1.91738 1.87888 2.13820 2.14105 2.00332 1.95520 1.92299 1.93032 1.90632 1.90382 1.84160 2.14651 2.09106 2.04559 1.90001 1.93279 1.94605 1.88635 1.89000 1.90718 2.10451 2.10686 2.07069 2.18228 2.04288 2.05765 2.08234 2.04119 2.15845 2.14711 2.01996 2.11580 2.09586 1.99928 2.18804 1.92944 1.92006 1.95209 1.84628 1.90004 1.91286 -0.07318 3.06533 0.76769 2.94347 -1.29231 -1.33257 0.84321 2.89062 2.89315 -1.21425 0.83315 -0.19941 2.98195 1.89102 -1.21081 -2.27038 0.91098 2.31403 -0.82081 0.20796 -2.92687 -1.94063 1.20772 -1.16682 0.90470 3.03234 0.94001 3.01153 -1.14401 3.06545 -1.14622 0.98142 -1.09190 3.07610 1.01579 2.98137 0.86619 -1.19412 0.97484 -1.14035 3.08253 2.69325 -0.49895 -1.38632 1.70466 0.63011 -2.56209 0.79917 -1.32679 2.92711 2.89901 0.77305 -1.25624 -1.31173 2.84550 0.81622 -0.05672 3.11488 3.04800 -0.06357 -0.03948 3.09885 3.13905 -0.00581 -0.25743 2.85391 1.87805 -1.29379 -2.40046 0.71088 -2.72539 0.36519 0.40967 -2.78294 3.14005 0.02544 0.04914 -3.06547 0.00751 3.12068 -3.07944 0.03373 1.12884 -0.90389 -3.03401 -2.06620 2.18425 0.05414</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="178">0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="178">0.00002 -0.00005 -0.00002 -0.00002 -0.00001 0.00008 0.00001 -0.00008 0.00013 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00010 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00009 0.00006 -0.00008 -0.00004 0.00010 -0.00014 0.00011 -0.00013 0.00004 -0.00001 0.00013 0.00000 -0.00003 -0.00003 0.00009 -0.00003 -0.00001 0.00002 -0.00004 -0.00007 0.00006 0.00001 0.00003 0.00001 -0.00003 0.00012 -0.00008 -0.00006 0.00004 0.00002 -0.00006 -0.00010 0.00001 -0.00008 0.00002 0.00016 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00005 -0.00005 0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00006 -0.00003 -0.00003 -0.00002 0.00007 0.00002 -0.00006 0.00001 -0.00002 -0.00017 -0.00012 0.00010 0.00021 0.00019 0.00000 0.00010 0.00008 -0.00006 0.00004 0.00002 0.00011 0.00006 0.00011 0.00006 0.00021 0.00017 -0.00026 -0.00029 -0.00034 -0.00037 -0.00029 -0.00033 0.00061 0.00058 0.00052 0.00057 0.00054 0.00048 0.00067 0.00065 0.00059 -0.00013 -0.00015 -0.00014 -0.00019 -0.00021 -0.00020 -0.00022 -0.00024 -0.00023 0.00011 0.00011 0.00007 0.00007 0.00011 0.00012 0.00002 -0.00017 -0.00008 0.00011 -0.00008 0.00000 0.00006 -0.00012 -0.00004 -0.00033 -0.00026 -0.00029 -0.00021 0.00015 0.00020 0.00011 0.00016 0.00026 0.00019 0.00038 0.00031 0.00034 0.00026 0.00031 0.00016 0.00034 0.00019 -0.00011 -0.00005 -0.00011 -0.00005 -0.00011 -0.00018 0.00005 -0.00002 0.00004 0.00009 0.00006 -0.00011 -0.00007 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="178">0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00004 -0.00004 0.00008 -0.00008 0.00011 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00007 0.00004 -0.00004 -0.00002 -0.00003 0.00002 0.00005 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00007 0.00003 0.00002 -0.00001 0.00001 0.00008 -0.00001 0.00004 0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00010 -0.00009 -0.00010 0.00006 0.00007 0.00004 0.00005 0.00019 0.00020 -0.00020 -0.00006 -0.00018 -0.00004 -0.00021 -0.00007 0.00014 0.00012 0.00012 0.00002 0.00001 0.00000 0.00015 0.00013 0.00013 -0.00005 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00007 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00004 -0.00006 -0.00007 -0.00009 -0.00009 -0.00010 -0.00012 -0.00006 -0.00007 -0.00009 -0.00017 0.00007 -0.00018 0.00006 0.00012 0.00003 0.00013 0.00004 0.00017 -0.00008 0.00019 -0.00006 0.00020 -0.00005 0.00019 0.00033 0.00006 0.00020 0.00000 -0.00009 -0.00003 -0.00012 -0.00001 0.00008 -0.00016 -0.00006 -0.00012 -0.00011 -0.00010 0.00003 0.00003 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="178">0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00007 0.00000 -0.00008 0.00014 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00009 0.00002 -0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00008 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00012 0.00002 -0.00012 -0.00008 0.00018 -0.00022 0.00022 -0.00013 0.00003 -0.00002 0.00014 0.00000 -0.00002 -0.00003 0.00005 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00003 -0.00004 0.00012 -0.00010 -0.00004 0.00006 -0.00005 -0.00002 -0.00014 -0.00001 -0.00010 0.00004 0.00021 0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00011 -0.00008 -0.00003 0.00000 0.00000 0.00005 -0.00004 0.00000 -0.00001 -0.00009 -0.00012 0.00014 0.00025 0.00023 -0.00001 0.00010 0.00007 -0.00016 -0.00005 -0.00008 0.00017 0.00014 0.00015 0.00011 0.00040 0.00036 -0.00045 -0.00035 -0.00052 -0.00041 -0.00050 -0.00040 0.00074 0.00070 0.00064 0.00059 0.00055 0.00049 0.00082 0.00078 0.00072 -0.00018 -0.00021 -0.00020 -0.00023 -0.00026 -0.00026 -0.00028 -0.00031 -0.00030 0.00010 0.00013 0.00006 0.00009 0.00012 0.00015 -0.00004 -0.00024 -0.00018 0.00002 -0.00018 -0.00012 0.00001 -0.00019 -0.00013 -0.00051 -0.00018 -0.00047 -0.00015 0.00027 0.00024 0.00024 0.00020 0.00043 0.00010 0.00057 0.00025 0.00053 0.00021 0.00050 0.00049 0.00041 0.00039 -0.00011 -0.00014 -0.00014 -0.00017 -0.00012 -0.00009 -0.00011 -0.00008 -0.00007 -0.00003 -0.00004 -0.00009 -0.00004 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="178">2.38554 2.39841 2.65098 1.88075 2.37566 2.96824 2.90507 2.92808 2.96369 2.93742 2.89575 2.09488 2.91156 2.08726 2.09188 2.58474 2.82983 2.84649 2.10001 2.09333 2.84858 2.08845 2.08554 2.07595 2.79741 2.07586 2.59523 2.84724 2.07401 2.09140 2.08796 2.08238 1.88376 1.92422 1.89838 1.86301 1.91496 1.95328 1.90866 1.96259 1.97383 1.88279 1.91118 1.87137 1.85587 1.90672 1.90653 1.92261 1.93164 1.91739 1.87886 2.13817 2.14107 2.00333 1.95523 1.92302 1.93028 1.90644 1.90372 1.84156 2.14658 2.09102 2.04557 1.89987 1.93278 1.94594 1.88640 1.89020 1.90719 2.10451 2.10689 2.07067 2.18225 2.04292 2.05763 2.08231 2.04121 2.15845 2.14707 2.01998 2.11581 2.09597 1.99920 2.18801 1.92944 1.92005 1.95214 1.84624 1.90004 1.91285 -0.07327 3.06521 0.76783 2.94373 -1.29208 -1.33259 0.84331 2.89069 2.89299 -1.21430 0.83308 -0.19924 2.98208 1.89117 -1.21069 -2.26998 0.91134 2.31357 -0.82116 0.20745 -2.92729 -1.94113 1.20732 -1.16608 0.90540 3.03298 0.94060 3.01208 -1.14353 3.06626 -1.14544 0.98214 -1.09208 3.07589 1.01559 2.98114 0.86593 -1.19438 0.97456 -1.14065 3.08223 2.69335 -0.49882 -1.38626 1.70475 0.63023 -2.56194 0.79913 -1.32702 2.92693 2.89903 0.77287 -1.25636 -1.31172 2.84531 0.81609 -0.05723 3.11470 3.04753 -0.06372 -0.03921 3.09908 3.13929 -0.00561 -0.25700 2.85402 1.87862 -1.29355 -2.39993 0.71109 -2.72489 0.36568 0.41007 -2.78254 3.13994 0.02530 0.04900 -3.06564 0.00739 3.12059 -3.07955 0.03365 1.12877 -0.90391 -3.03405 -2.06629 2.18422 0.05408</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">0.000036 0.000007 0.001529 0.000388</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">-3.623137e-08</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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 13 14 14 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">10 12 16 31 16 6 8 10 11 7 12 18 9 19 20 13 16 13 21 22 14 23 24 25 15 26 15 17 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2623 1.2692 1.4028 0.9953 1.2572 1.5707 1.5373 1.5495 1.5682 1.5544 1.5323 1.1086 1.5407 1.1045 1.107 1.3678 1.4974 1.5063 1.1113 1.1077 1.5074 1.1052 1.1036 1.0986 1.4803 1.0985 1.3733 1.5067 1.0975 1.1067 1.1049 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">16 6 6 6 8 8 10 5 5 5 7 7 12 6 6 6 9 9 19 5 5 13 7 7 7 13 13 21 1 1 5 5 5 5 23 23 24 2 2 6 8 8 9 10 10 15 12 12 14 3 3 4 14 14 14 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">31 8 10 11 10 11 11 7 12 18 12 18 18 9 19 20 19 20 20 13 16 16 13 21 22 21 22 22 5 14 14 23 24 25 24 25 25 6 15 15 9 26 26 15 17 17 14 27 27 4 8 8 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">107.9248 110.2482 108.776 106.7471 109.7091 111.9274 109.3458 112.4561 113.0906 107.8769 109.4943 107.2212 106.3347 109.2488 109.2333 110.1588 110.6741 109.8577 107.6519 122.5099 122.6731 114.7815 112.0244 110.179 110.599 109.2242 109.0809 105.5158 122.9861 119.8092 117.2036 108.8624 110.7404 111.5002 108.0802 108.2888 109.2733 120.5795 120.7143 118.6417 125.0355 117.0483 117.8949 119.3092 116.9513 123.6699 123.0201 115.735 121.2265 120.084 114.55 125.3657 110.5486 110.0112 111.8464 105.784 108.8644 109.5987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">31 31 8 8 8 10 10 10 11 11 11 6 6 10 10 11 11 6 6 8 8 11 11 6 6 6 8 8 8 10 10 10 5 5 5 12 12 12 18 18 18 5 5 7 7 18 18 6 6 6 19 19 19 20 20 20 5 5 16 16 5 5 13 13 7 7 21 21 22 22 1 1 5 5 2 2 6 6 10 10 17 17 10 10 10 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 16 16 16 16 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">4 8 7 12 18 7 12 18 7 12 18 13 16 13 16 13 16 1 14 1 14 1 14 23 24 25 23 24 25 23 24 25 9 19 20 9 19 20 9 19 20 2 15 2 15 2 15 13 21 22 13 21 22 13 21 22 9 26 9 26 3 4 3 4 8 26 8 26 8 26 15 17 15 17 14 27 14 27 12 27 12 27 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-4.193 175.6306 43.9851 168.6486 -74.0439 -76.3508 48.3126 165.6202 165.7652 -69.5714 47.7362 -11.4254 170.8529 108.3476 -69.3741 -130.083 52.1953 132.5839 -47.0289 11.9152 -167.6976 -111.19 69.1971 -66.8539 51.8353 173.7401 53.8589 172.5481 -65.5471 175.6371 -65.6737 56.2312 -62.5613 176.2476 58.2006 170.82 49.629 -68.4181 55.854 -65.337 176.6159 154.312 -28.5878 -79.4301 97.6701 36.1026 -146.7972 45.7891 -76.0193 167.7111 166.1009 44.2925 -71.977 -75.1563 163.0352 46.7657 -3.25 178.4697 174.6377 -3.6425 -2.262 177.5507 179.8541 -0.3331 -14.7497 163.5172 107.6042 -74.1289 -137.5364 40.7305 -156.1535 20.9238 23.4722 -159.4505 179.9116 1.4575 2.8154 -175.6387 0.4303 178.8018 -176.4391 1.9324 64.6777 -51.789 -173.8358 -118.3847 125.1486</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.316541"
                                 y3="1.617873"
                                 z3="-1.266851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.070455"
                                 y3="-1.782946"
                                 z3="0.764348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.463612"
                                 y3="1.443589"
                                 z3="1.027592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.923832"
                                 y3="0.015133"
                                 z3="0.148253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.182257"
                                 y3="-0.142351"
                                 z3="0.41922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.797885"
                                 y3="-1.331511"
                                 z3="0.197337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.651794"
                                 y3="-1.928507"
                                 z3="-1.2115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.573621"
                                 y3="-0.520845"
                                 z3="-0.046148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.767026"
                                 y3="-2.471297"
                                 z3="-1.410661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.334213"
                                 y3="1.04715"
                                 z3="-0.428029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.169242"
                                 y3="0.249518"
                                 z3="1.900779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.264088"
                                 y3="-0.94838"
                                 z3="0.418406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.816343"
                                 y3="-1.558258"
                                 z3="-0.871677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.781669"
                                 y3="1.415882"
                                 z3="-0.167963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.654397"
                                 y3="0.464923"
                                 z3="0.190291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.756167"
                                 y3="0.27837"
                                 z3="0.352857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.124171"
                                 y3="2.845729"
                                 z3="-0.36349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.545007"
                                 y3="-2.128091"
                                 z3="0.946741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.394369"
                                 y3="-2.739362"
                                 z3="-1.358512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.875688"
                                 y3="-1.162842"
                                 z3="-1.981151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.870793"
                                 y3="-3.465505"
                                 z3="-0.918085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.948144"
                                 y3="-2.661504"
                                 z3="-2.491344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.677465"
                                 y3="-0.504583"
                                 z3="2.514775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.845889"
                                 y3="0.363514"
                                 z3="2.297079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.693833"
                                 y3="1.202867"
                                 z3="2.077142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.844037"
                                 y3="-1.791264"
                                 z3="-1.186622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.715564"
                                 y3="0.672477"
                                 z3="0.351466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.821586"
                                 y3="3.448313"
                                 z3="0.508238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.592304"
                                 y3="3.268753"
                                 z3="-1.235674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.198533"
                                 y3="3.014585"
                                 z3="-0.518801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.289099"
                                 y3="1.970273"
                                 z3="1.220888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14O4/c1-7-6-10(14)8-4-3-5-9(12(16)17)13(8,2)11(7)15/h5-6,8,16H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,9,7,13,15,14,6,8,12,10,16,5,2,1,3,4/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1/rA:31O1O1OO1CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s5;s5;s2s6;s8s9;s10;s12s14;s3s4s8;s14;s6;s7;s7;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.211821 0.000000 3.147182 6.411375 0.000000 4.193309 7.247945 2.223953 0.000000 2.441159 3.659344 2.844275 3.754678 0.000000 3.476299 2.385345 4.362094 4.910241 1.556924 0.000000 3.676622 3.126513 5.107868 5.153932 2.558367 1.537065 0.000000 2.764865 4.880291 2.409150 2.418379 1.515163 2.518036 2.879588 0.000000 4.116422 4.464387 4.914246 4.310217 3.019008 2.516688 1.532102 2.513315 0.000000 1.205333 4.113177 3.178651 4.419062 1.549027 2.502819 3.093415 2.498854 3.815464 0.000000 3.453690 3.989740 2.729907 4.150088 1.532562 2.517281 3.886409 2.521163 4.327333 2.512574 0.000000 4.010660 1.210952 5.333270 6.268309 2.575711 1.531474 2.493338 3.889294 3.853883 2.902242 3.090871 0.000000 3.534597 5.158280 3.610715 2.820873 2.518223 2.833442 2.518782 1.347827 1.491714 3.407325 3.696959 4.322752 0.000000 2.377150 3.572488 4.410502 5.883437 2.574855 2.940994 3.681104 3.876045 4.811476 1.516155 3.073459 2.483202 4.720849 0.000000 3.504145 2.357024 5.277582 6.593722 2.909948 2.583382 3.421103 4.347848 4.784409 2.470741 3.308339 1.483847 5.020812 1.339523 0.000000 3.220170 6.194181 1.377894 1.214330 2.608912 3.904765 4.351059 1.482014 3.824571 3.278911 3.014809 5.168382 2.399157 4.707137 5.416219 0.000000 2.877632 4.857170 4.994883 6.697201 3.854980 4.418472 5.067578 5.010808 6.142178 2.538307 4.138474 3.876364 5.931358 1.483240 2.501210 5.560772 0.000000 4.435595 2.555441 4.670677 5.020111 2.179531 1.122539 2.170079 2.838601 2.719663 3.466494 2.659580 2.150836 3.034358 3.915564 3.427166 4.128135 5.380460 0.000000 4.681999 2.868890 6.170461 6.175828 3.520021 2.181399 1.109286 3.931041 2.178579 4.040718 4.690550 2.668607 3.455530 4.339754 3.775434 5.409477 5.719783 2.531652 0.000000 3.108699 3.569215 5.195858 5.381206 2.814681 2.186393 1.108483 3.186771 2.176240 2.754895 4.260988 2.780562 2.938421 3.279980 3.244778 4.551380 4.499353 3.100582 1.772604 0.000000 5.125384 4.603805 5.515608 4.751101 3.647714 2.929605 2.183283 3.150439 1.114382 4.696408 4.715884 4.236697 2.129274 5.605906 5.394787 4.380243 7.007786 2.696431 2.419136 3.079377 0.000000 4.495706 5.246002 5.615278 4.794432 3.924805 3.470807 2.176025 3.309475 1.112141 4.433489 5.326489 4.660458 2.143418 5.429093 5.472112 4.472280 6.655561 3.786087 2.603217 2.415088 1.768487 0.000000 4.351526 4.329562 3.032723 4.050855 2.183528 2.868970 4.204713 2.713243 4.391473 3.477278 1.097247 3.639293 3.724961 4.114925 4.176658 3.099662 5.230503 2.566894 4.928396 4.801972 4.537506 5.457729 0.000000 3.953006 3.450398 3.705530 5.243001 2.199850 2.698950 4.195374 3.482360 4.938115 2.855763 1.095691 2.694767 4.563080 2.838943 2.778406 4.094149 3.856686 2.849919 4.826180 4.542456 5.286366 5.941236 1.766803 0.000000 3.390703 4.980800 2.071623 3.945151 2.195456 3.490267 4.736178 2.872903 5.066518 2.712381 1.102349 4.016039 4.192776 3.348728 3.913491 2.842723 4.073920 3.729318 5.630762 4.952748 5.549450 5.989082 1.762718 1.767379 0.000000 4.244630 6.227967 3.938495 2.492171 3.518908 3.923049 3.498612 2.128051 2.196955 4.328202 4.566329 5.420287 1.099835 5.720193 6.100741 2.580911 6.845607 4.018745 4.346553 3.855197 2.601708 2.460493 4.477714 5.513147 4.923449 0.000000 4.446414 2.572108 6.263703 7.670317 3.982655 3.542961 4.312153 5.436689 5.751697 3.490204 4.203687 2.176796 6.088863 2.135979 1.093221 6.483720 2.786883 4.271998 4.466835 4.107845 6.306293 6.398998 5.036276 3.480791 4.764667 7.173848 0.000000 3.327618 5.384360 4.759366 6.702697 4.112928 4.898096 5.765076 5.252522 6.739797 2.975644 4.016822 4.419818 6.340698 2.142339 3.113725 5.570324 1.102078 5.737440 6.477236 5.324897 7.555407 7.348385 5.088893 3.697015 3.718981 7.217600 3.364074 0.000000 2.523899 5.630691 4.990396 6.552027 4.186093 4.883344 5.281728 5.079282 6.208481 2.677798 4.696399 4.579463 5.920423 2.146857 3.320072 5.511354 1.105684 5.914870 6.012629 4.550638 7.177600 6.572559 5.784097 4.634425 4.524274 6.729584 3.710511 1.768061 0.000000 3.855662 4.967814 6.076121 7.756917 4.719732 5.016425 5.603559 5.957862 6.827589 3.476114 4.984162 4.178114 6.795910 2.164819 2.701790 6.610984 1.098584 5.969600 6.088352 4.998497 7.662272 7.300948 6.050660 4.526841 5.017146 7.749505 2.551501 1.771698 1.777211 0.000000 3.892189 7.398582 0.998092 2.318621 3.841656 5.352838 6.053729 3.279316 5.745733 4.086499 3.627224 6.324587 4.358712 5.286676 6.217182 1.974849 5.707904 5.618907 7.125226 6.116773 6.322270 6.380760 3.823570 4.564864 2.838572 4.488134 7.176731 5.367641 5.616836 6.797534 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7090614 0.4373871 0.3369459</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-10.00259 -9.99499 -9.94668 -9.94060 -9.92898 -9.92627 -9.92617 -9.92588 -9.91790 -9.91393 -9.90679 -9.88993 -1.03204 -1.00379 -0.99007 -0.94093 -0.80918 -0.77274 -0.72614 -0.72012 -0.66774 -0.64498 -0.61140 -0.60567 -0.56618 -0.56123 -0.52853 -0.49254 -0.47604 -0.44723 -0.44243 -0.43168 -0.42297 -0.41637 -0.41050 -0.40303 -0.40112 -0.38818 -0.38215 -0.37891 -0.37103 -0.36409 -0.35898 -0.35430 -0.34676 -0.34222 -0.33952 -0.32970 -0.31565 -0.30067 -0.28920 -0.27507 -0.26095 -0.24311 -0.23262 -0.21803 -0.20755</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.11833 -0.08228 -0.05710 0.01998 0.02553 0.04045 0.07776 0.08739 0.09766 0.10171 0.11117 0.11274 0.12000 0.12912 0.13447 0.13720 0.14258 0.14921 0.15698 0.16215 0.16583 0.17311 0.17612 0.18775 0.18968 0.19559 0.20316 0.20470 0.21352 0.22055 0.22759 0.24588 0.24950 0.26358 0.26588 0.27996 0.28357 0.29409 0.30482 0.31511 0.31914 0.33221 0.34512 0.34758 0.36185 0.36426 0.37254 0.37867 0.38469 0.40748 0.41010 0.41599 0.42426 0.43258 0.44834 0.45656 0.45931 0.46882 0.48571 0.49128 0.49769 0.51854 0.52601 0.53930 0.55283 0.55484 0.57358 0.58065 0.58124 0.59620 0.61903 0.63865 0.65035 0.66155 0.69107 0.69713 0.71758 0.73042 0.74330 0.75493 0.79571 0.80563 0.82000 0.83217 0.84502 0.85275 0.87217 0.88816 0.90720 0.92497 0.93960 0.95071 0.98571 0.99774 1.00115 1.02566 1.03483 1.04397 1.06156 1.07694 1.08487 1.10184 1.11284 1.15468 1.16825 1.17469 1.20290 1.21441 1.25399 1.28957 1.30790 1.34531 1.35306 1.45237 1.46327 1.59636 1.70805 1.72510 1.77133 22.31316 22.45812 22.51434 22.53861 22.57918 22.60214 22.62062 22.64106 22.66346 22.67222 22.72537 22.74258 22.75732 41.47602 41.54555 41.55624 41.56980</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="198">-18.80422 -18.77716 -18.76392 -18.75668 -10.03288 -10.00259 -9.99499 -9.94668 -9.94060 -9.92898 -9.92627 -9.92617 -9.92588 -9.91790 -9.91393 -9.90679 -9.88993 -1.03204 -1.00379 -0.99007 -0.94093 -0.80918 -0.77274 -0.72614 -0.72012 -0.66774 -0.64498 -0.61140 -0.60567 -0.56618 -0.56123 -0.52853 -0.49254 -0.47604 -0.44723 -0.44243 -0.43168 -0.42297 -0.41637 -0.41050 -0.40303 -0.40112 -0.38818 -0.38215 -0.37891 -0.37103 -0.36409 -0.35898 -0.35430 -0.34676 -0.34222 -0.33952 -0.32970 -0.31565 -0.30067 -0.28920 -0.27507 -0.26095 -0.24311 -0.23262 -0.21803 -0.20755 -0.11833 -0.08228 -0.05710 0.01998 0.02553 0.04045 0.07776 0.08739 0.09766 0.10171 0.11117 0.11274 0.12000 0.12912 0.13447 0.13720 0.14258 0.14921 0.15698 0.16215 0.16583 0.17311 0.17612 0.18775 0.18968 0.19559 0.20316 0.20470 0.21352 0.22055 0.22759 0.24588 0.24950 0.26358 0.26588 0.27996 0.28357 0.29409 0.30482 0.31511 0.31914 0.33221 0.34512 0.34758 0.36185 0.36426 0.37254 0.37867 0.38469 0.40748 0.41010 0.41599 0.42426 0.43258 0.44834 0.45656 0.45931 0.46882 0.48571 0.49128 0.49769 0.51854 0.52601 0.53930 0.55283 0.55484 0.57358 0.58065 0.58124 0.59620 0.61903 0.63865 0.65035 0.66155 0.69107 0.69713 0.71758 0.73042 0.74330 0.75493 0.79571 0.80563 0.82000 0.83217 0.84502 0.85275 0.87217 0.88816 0.90720 0.92497 0.93960 0.95071 0.98571 0.99774 1.00115 1.02566 1.03483 1.04397 1.06156 1.07694 1.08487 1.10184 1.11284 1.15468 1.16825 1.17469 1.20290 1.21441 1.25399 1.28957 1.30790 1.34531 1.35306 1.45237 1.46327 1.59636 1.70805 1.72510 1.77133 22.31316 22.45812 22.51434 22.53861 22.57918 22.60214 22.62062 22.64106 22.66346 22.67222 22.72537 22.74258 22.75732 41.47602 41.54555 41.55624 41.56980</array>
                     <matrix cols="198"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13246 0.85916 0.97709 0.84166 1.23654 1.13117 1.03455 0.33109 0.31983 0.25772 1.13245 0.85919 0.97584 0.83576 1.23024 1.21224 0.96072 0.30487 0.31708 0.32397 1.13229 0.85943 0.94668 0.88735 1.18089 1.07194 1.21766 0.39933 0.29615 0.46129 1.13244 0.85924 0.97066 0.83754 1.08566 1.23628 1.09212 0.20483 0.42767 0.38338 1.17427 0.81370 0.71609 0.61288 0.86583 0.86501 0.88604 0.01803 -0.02355 -0.02653 1.17430 0.81394 0.71867 0.64043 0.86240 0.87865 0.89473 0.03311 0.12770 0.10050 1.17425 0.81417 0.71981 0.64938 0.88710 0.91748 0.86783 0.13233 0.21956 0.11133 1.17431 0.81385 0.74926 0.39547 0.87894 0.88450 0.85675 -0.18021 0.01243 0.09990 1.17423 0.81420 0.72362 0.64705 0.86848 0.90225 0.92002 0.04125 0.15652 0.20459 1.17457 0.81355 0.78717 0.41741 0.88714 0.81590 0.78357 0.09906 0.12785 0.10439 1.17418 0.81420 0.72006 0.74326 0.94395 0.94713 0.84349 0.20983 0.26652 0.13243 1.17455 0.81375 0.79169 0.34821 0.90723 0.89679 0.69618 0.06721 0.06385 0.15326 1.17444 0.81391 0.75313 0.61247 0.94884 0.84751 0.78685 0.12263 0.11924 0.16426 1.17445 0.81378 0.76663 0.38879 0.91114 0.93025 0.73191 -0.16166 -0.10304 0.15343 1.17439 0.81386 0.75310 0.58445 0.95173 0.90854 0.76659 0.16445 0.14293 0.22100 1.17455 0.81376 0.80673 0.21968 0.92092 0.80233 0.75640 0.12298 0.13066 0.16557 1.17413 0.81430 0.72221 0.74077 0.94250 0.87877 0.93715 0.24036 0.14913 0.23486 0.50474 0.23276 0.51116 0.24397 0.51361 0.24502 0.50534 0.25921 0.50782 0.25905 0.51225 0.25644 0.51571 0.25576 0.50401 0.21139 0.50993 0.22756 0.51200 0.21849 0.50530 0.24831 0.50245 0.22879 0.51055 0.25256 0.46754 0.14888</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8749 1.2267 0.3766</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5531</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.5393 -91.8816 -97.4868</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.6777 -6.3926 9.7301</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.5701 9.0876 3.4824 8.6777 -6.3926 9.7301</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.5364 32.1022 4.9369 -24.4474 66.2114 -1.5823 -10.3826 0.3121 -2.1287 -6.4319</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2757.4444 -1392.5560 -607.2842 -11.1027 -75.7115 -8.8838 -37.4325 -10.7630 -64.8487 -616.2431 -493.2944 -334.4076 40.5100 -37.0310 -13.0319</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.420129"
                                 y3="1.8535"
                                 z3="-1.003614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.141827"
                                 y3="-1.808101"
                                 z3="0.707431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.544566"
                                 y3="1.462044"
                                 z3="1.054171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.95883"
                                 y3="0.117562"
                                 z3="-0.174121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.183752"
                                 y3="-0.131636"
                                 z3="0.455066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.812599"
                                 y3="-1.316008"
                                 z3="0.187475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.64136"
                                 y3="-1.926863"
                                 z3="-1.231594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.590559"
                                 y3="-0.496289"
                                 z3="-0.046144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.773258"
                                 y3="-2.523608"
                                 z3="-1.360395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.326473"
                                 y3="1.1274"
                                 z3="-0.290247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.163559"
                                 y3="0.13552"
                                 z3="2.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.279183"
                                 y3="-0.928075"
                                 z3="0.403651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.830473"
                                 y3="-1.589921"
                                 z3="-0.831783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.787153"
                                 y3="1.469958"
                                 z3="-0.144291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.679845"
                                 y3="0.48045"
                                 z3="0.187402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.795513"
                                 y3="0.343571"
                                 z3="0.245456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.18845"
                                 y3="2.891129"
                                 z3="-0.443205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.591319"
                                 y3="-2.118789"
                                 z3="0.919251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.40884"
                                 y3="-2.705748"
                                 z3="-1.387479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.792421"
                                 y3="-1.147586"
                                 z3="-2.003145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.832749"
                                 y3="-3.490043"
                                 z3="-0.815028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.999456"
                                 y3="-2.765462"
                                 z3="-2.417464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.602003"
                                 y3="-0.736106"
                                 z3="2.51931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.871418"
                                 y3="0.264099"
                                 z3="2.361157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.752267"
                                 y3="1.025082"
                                 z3="2.262776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.873913"
                                 y3="-1.780573"
                                 z3="-1.117427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.752802"
                                 y3="0.69071"
                                 z3="0.282753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.726758"
                                 y3="3.586229"
                                 z3="0.283754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.802859"
                                 y3="3.192509"
                                 z3="-1.433809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.2822"
                                 y3="3.022596"
                                 z3="-0.416675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.38888"
                                 y3="1.984153"
                                 z3="1.125417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14O4/c1-7-6-10(14)8-4-3-5-9(12(16)17)13(8,2)11(7)15/h5-6,8,16H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,9,7,13,15,14,6,8,12,10,16,5,2,1,3,4/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1/rA:31O1O1OO1CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s5;s5;s2s6;s8s9;s10;s12s14;s3s4s8;s14;s6;s7;s7;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.387255 0.000000 2.983446 6.568801 0.000000 4.027896 7.409766 2.305748 0.000000 2.474750 3.732787 2.910702 3.835256 0.000000 3.603344 2.436763 4.442892 4.995238 1.570686 0.000000 3.933176 3.166426 5.182619 5.143896 2.597781 1.554420 0.000000 2.794309 4.968320 2.440470 2.449877 1.537299 2.549840 2.904014 0.000000 4.405798 4.485057 4.985287 4.304752 3.060219 2.523715 1.540726 2.550541 0.000000 1.262350 4.187928 3.187838 4.404211 1.549514 2.536686 3.211511 2.524077 3.960363 0.000000 3.469942 4.046558 2.885122 4.374049 1.568243 2.519124 3.917417 2.573568 4.328585 2.543688 0.000000 4.123571 1.269205 5.422583 6.351376 2.589017 1.532349 2.520727 3.919650 3.869751 2.918827 3.106021 0.000000 3.725016 5.209659 3.658038 2.806763 2.548384 2.846004 2.526526 1.367779 1.506288 3.511340 3.711628 4.342074 0.000000 2.399507 3.647772 4.494459 5.903065 2.609368 2.970090 3.746126 3.909565 4.897263 1.507394 3.191406 2.508565 4.787768 0.000000 3.593553 2.391928 5.386028 6.658408 2.940491 2.591114 3.458920 4.386903 4.831559 2.486977 3.389743 1.480282 5.066374 1.373334 0.000000 3.079369 6.332071 1.402846 1.257151 2.662903 3.971906 4.375916 1.497435 3.858625 3.263152 3.170139 5.233990 2.414568 4.735133 5.477377 0.000000 2.862764 4.931091 5.165835 6.749380 3.946054 4.471099 5.121337 5.090498 6.239577 2.569260 4.369876 3.913019 6.031794 1.506690 2.539785 5.639521 0.000000 4.527639 2.578078 4.761759 5.186577 2.182883 1.108566 2.159971 2.885323 2.687514 3.474302 2.611574 2.128974 3.034946 3.929408 3.413735 4.241209 5.431979 0.000000 4.927395 2.863156 6.241920 6.185078 3.543638 2.183429 1.104531 3.959455 2.189854 4.131399 4.692758 2.669413 3.470881 4.373232 3.774594 5.444393 5.729265 2.516717 0.000000 3.387603 3.647356 5.224255 5.245981 2.833349 2.197178 1.106970 3.151609 2.181265 2.885600 4.311318 2.837483 2.906428 3.361007 3.318338 4.489213 4.549014 3.086110 1.785185 0.000000 5.362767 4.576468 5.563038 4.816426 3.648730 2.904928 2.188620 3.182455 1.111288 4.789568 4.638786 4.211054 2.146205 5.649370 5.395183 4.435501 7.070025 2.629835 2.442855 3.088674 0.000000 4.865121 5.275579 5.684314 4.701309 3.981688 3.488577 2.191305 3.334922 1.107725 4.630066 5.350762 4.699378 2.141698 5.556194 5.555046 4.470241 6.786565 3.752655 2.619986 2.449492 1.766525 0.000000 4.376086 4.295154 3.279032 4.387665 2.191215 2.788340 4.127122 2.759766 4.275114 3.496904 1.105163 3.579679 3.669872 4.203517 4.205750 3.338802 5.451601 2.428172 4.815183 4.750404 4.330730 5.352382 0.000000 3.939032 3.490499 3.848666 5.457142 2.214311 2.687953 4.214392 3.526275 4.932161 2.841162 1.103613 2.689779 4.575202 2.927445 2.835918 4.234252 4.062057 2.799233 4.812597 4.587617 5.204413 5.959331 1.787845 0.000000 3.386133 5.060631 2.205448 4.128451 2.220140 3.498053 4.781923 2.889362 5.071588 2.773459 1.098551 4.057198 4.192501 3.527115 4.047616 2.951083 4.410474 3.673446 5.649233 5.030371 5.464953 6.027767 1.786105 1.795863 0.000000 4.386399 6.286493 3.916488 2.381131 3.525435 3.938142 3.520168 2.108087 2.241403 4.402613 4.553830 5.440114 1.098503 5.765283 6.136696 2.524992 6.921481 4.033644 4.389858 3.824550 2.679568 2.484691 4.413428 5.505337 4.878408 0.000000 4.518868 2.607240 6.391157 7.746386 4.025221 3.561010 4.338894 5.483489 5.789386 3.501251 4.312300 2.192404 6.133223 2.157167 1.097514 6.557616 2.795721 4.277077 4.451939 4.167555 6.301674 6.466858 5.099247 3.578287 4.932336 7.209792 0.000000 3.044469 5.592917 4.832174 6.675867 4.183529 4.987673 5.819669 5.270709 6.803191 2.887233 4.292675 4.549559 6.378937 2.159970 3.250157 5.564821 1.106703 5.851522 6.517903 5.339653 7.604736 7.421105 5.394758 4.010456 4.076955 7.206389 3.533961 0.000000 2.630530 5.602129 5.299496 6.651253 4.308644 4.892434 5.253374 5.200782 6.270228 2.784264 5.000477 4.536779 6.036156 2.151810 3.279131 5.664045 1.104902 5.934190 5.911585 4.492388 7.210119 6.657174 6.069970 4.883128 4.989103 6.834021 3.606642 1.763754 0.000000 3.926643 4.961749 6.208858 7.805804 4.766754 5.028660 5.668798 6.021929 6.935252 3.513414 5.103921 4.157737 6.898337 2.172566 2.681464 6.674893 1.101943 5.954778 6.104577 5.109433 7.714010 7.472440 6.151007 4.597557 5.238936 7.839593 2.479588 1.796576 1.803298 0.000000 3.655589 7.563468 0.995259 2.344740 3.898562 5.424318 6.090516 3.280108 5.774137 4.067184 3.819094 6.413187 4.362714 5.354239 6.322217 1.953952 5.864281 5.720020 7.164352 6.089251 6.345547 6.389069 4.136355 4.757707 3.027398 4.412336 7.306620 5.426306 5.913029 6.925296 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6910833 0.4281499 0.3244833</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= 195 195 195 196 196 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7960 LenP2D= 27026.</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= 198 RedAO= T EigKep= 8.22D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 195 195 195 196 196 MxSgAt= 31 MxSgA2= 31.</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">-803.246124566228</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.369712771928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123588205700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.464554275651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094841503722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.861950804506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.602603471144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.585709025551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.723758221045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.633598431647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047889406096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.635362788207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001764356560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.635414914554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052126347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.635423042591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008128037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.635425492613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002450022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.635326781460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000098711153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.635326801682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.635326957157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.635327074642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.635327085375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.635327085846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.635327085880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.635327085909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.635327085910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-803.635327086</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.007969796125e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.410459036178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.539644707549e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 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">3.44204179e-01 4.82617327e-01 1.48156359e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042925004 0.039386247 -0.053141930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056997322 -0.055808546 0.022338449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011681194 0.026325803 0.010769890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062023312 -0.023750588 -0.017394335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000642499 0.000726893 -0.005804981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002214093 -0.004021796 0.007155659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005865186 -0.005543790 -0.007880554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001539741 0.008988318 0.006618443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003933338 -0.008196367 -0.007305001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043535659 -0.039531777 0.051587720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001680633 0.010024677 0.015861911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051883204 0.048952818 -0.016413811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008346763 -0.015183653 -0.010510793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020997180 0.016444688 -0.005608438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017727521 -0.021287689 0.006722066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033969149 0.010057618 0.006777244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005679759 0.014595378 -0.008694234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003157388 0.005287488 -0.005304175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001407123 0.001584668 0.001606756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001185565 0.000510350 0.000839215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159116 0.001290935 -0.000713595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000887632 0.000273191 0.002505277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002115003 -0.005627825 0.001194381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006277312 -0.002028341 0.000001527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001504838 -0.002809081 -0.001045160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001030246 0.004270157 0.004063937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003069145 0.002245858 -0.000054935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002295904 0.001492985 0.003010325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001745676 -0.001350413 0.001056892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003798110 -0.001199904 0.001114058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001236507 -0.006118302 -0.003351806</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062023312</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019392270</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">-803.654355100516</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654375905155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020804639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654375547636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000357519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654376028326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000480690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654376087332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654376099658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654376100529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654376100566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654376100583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-803.654376101</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">7.998296093392e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.375399563137e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.522726306788e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.809026 -18.775405 -18.766552 -18.760021 -10.037025 -10.005935 -10.000905 -9.957550 -9.951235 -9.937654 -9.936046 -9.932150 -9.930042 -9.921698 -9.918066 -9.911967 -9.899244 -1.014702 -0.970753 -0.959140 -0.930559 -0.804299 -0.769526 -0.723895 -0.717921 -0.668353 -0.644521 -0.613525 -0.605289 -0.566339 -0.561528 -0.529447 -0.486889 -0.473944 -0.448020 -0.441451 -0.428061 -0.417411 -0.415857 -0.408941 -0.399192 -0.393819 -0.386314 -0.381043 -0.376110 -0.367549 -0.361221 -0.357785 -0.350803 -0.347091 -0.339779 -0.336526 -0.331932 -0.316386 -0.299813 -0.291973 -0.274815 -0.260449 -0.241559 -0.233341 -0.218310 -0.211655 -0.134103 -0.089394 -0.066448 0.011257 0.016914 0.041369 0.075798 0.082463 0.093521 0.100539 0.104840 0.108063 0.116700 0.123441 0.128097 0.135263 0.139010 0.144083 0.149366 0.156975 0.162350 0.165649 0.169657 0.178367 0.183778 0.188312 0.197526 0.202164 0.206352 0.217724 0.223261 0.234642 0.245118 0.253265 0.259700 0.268503 0.279136 0.281793 0.297220 0.306437 0.312534 0.323589 0.333081 0.345363 0.348880 0.361517 0.363208 0.366679 0.374537 0.395922 0.404903 0.408774 0.416456 0.425613 0.429652 0.437092 0.452464 0.455055 0.467475 0.479091 0.487127 0.495844 0.510615 0.519741 0.528372 0.540027 0.549173 0.558378 0.576104 0.590941 0.599608 0.624316 0.640555 0.644329 0.674438 0.695323 0.705689 0.724872 0.740243 0.750894 0.785440 0.805117 0.814688 0.826989 0.841746 0.859234 0.867730 0.880008 0.903092 0.910162 0.930981 0.948537 0.987512 0.995524 1.001327 1.022138 1.042233 1.048902 1.050956 1.076525 1.080916 1.085737 1.108745 1.136393 1.155366 1.161980 1.207110 1.217765 1.249849 1.278174 1.302455 1.332625 1.337830 1.445068 1.453462 1.603852 1.697605 1.714557 1.770245 22.302185 22.446389 22.500659 22.526560 22.576279 22.597065 22.611635 22.628945 22.653666 22.663555 22.701680 22.725067 22.746865 41.473095 41.537875 41.551820 41.563310</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.115708 29.116343 29.116919 29.117061 15.956746 15.954140 15.955476 15.954409 15.957069 15.952850 15.954199 15.955773 15.954648 15.956746 15.957064 15.955423 15.955509 2.500514 2.619155 2.618269 2.845216 1.468970 1.545989 1.435207 1.598081 1.571991 1.507675 1.607856 1.638421 1.450537 1.600036 1.480668 1.617289 1.248617 1.354121 1.581905 1.281574 1.360640 1.498400 1.639416 1.671236 1.493488 1.434619 1.344285 1.469435 1.879874 1.375612 1.397608 1.587071 1.603754 1.470600 1.618955 1.659236 1.329504 1.562832 1.604133 2.259804 1.567118 1.571987 2.422772 2.300190 2.334063 1.903477 1.800543 2.032405 1.829977 2.012468 1.578880 1.194017 1.167935 1.198695 1.078268 1.345661 1.377239 1.222340 1.483241 1.595997 1.418096 1.275605 1.785630 1.332257 1.292329 1.252270 1.325832 1.416005 1.503651 1.271090 1.656664 1.334254 1.521201 1.660660 1.250354 1.495362 1.715592 1.499506 1.383388 1.511103 1.767052 1.864031 1.553130 1.866386 1.827572 1.288038 2.034861 2.131247 2.054813 2.391113 1.937238 1.858460 2.191618 1.874362 2.117670 2.037007 1.646741 2.044254 1.826212 2.553406 2.142925 2.133384 1.706466 2.193988 2.349924 2.625248 2.133426 2.043227 2.602097 2.385634 2.201592 2.658835 2.011613 2.139640 1.971744 2.626953 2.633402 2.398936 2.410149 2.205365 2.091962 2.409842 2.438001 2.336044 2.366987 2.684451 2.655019 2.631136 2.821059 2.729056 2.840346 2.586458 2.906520 2.805269 2.703891 2.917409 2.952453 2.938332 2.892798 2.939686 2.871239 2.961474 2.845745 2.955781 2.779966 2.751532 2.695754 2.776955 2.791855 2.782246 2.716111 2.746490 2.717552 2.676464 2.869596 2.770938 3.222022 2.866618 3.282298 3.011271 4.883308 5.148983 5.214059 5.243663 57.414465 57.410015 57.409915 57.401333 57.394926 57.402071 57.390543 57.399544 57.389403 57.401541 57.392440 57.390588 57.407462 105.852869 105.843812 105.841791 105.839319</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.998296093392D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3767.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T01:40:21.000+02:00</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.121272 -0.152356 -0.453004 -0.229821 0.098237 -0.244415 -0.493246 0.314783 -0.452198 -0.010601 -0.795062 0.087287 -0.343281 0.394311 -0.481027 0.086432 -0.834169 0.262498 0.244866 0.241370 0.235444 0.233132 0.231313 0.228530 0.284592 0.262503 0.269514 0.246396 0.268765 0.236893 0.383588</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="57">-10.00594 -10.00090 -9.95755 -9.95124 -9.93765 -9.93605 -9.93215 -9.93004 -9.92170 -9.91807 -9.91197 -9.89924 -1.01470 -0.97075 -0.95914 -0.93056 -0.80430 -0.76953 -0.72390 -0.71792 -0.66835 -0.64452 -0.61353 -0.60529 -0.56634 -0.56153 -0.52945 -0.48689 -0.47394 -0.44802 -0.44145 -0.42806 -0.41741 -0.41586 -0.40894 -0.39919 -0.39382 -0.38631 -0.38104 -0.37611 -0.36755 -0.36122 -0.35778 -0.35080 -0.34709 -0.33978 -0.33653 -0.33193 -0.31639 -0.29981 -0.29197 -0.27481 -0.26045 -0.24156 -0.23334 -0.21831 -0.21165</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.13410 -0.08939 -0.06645 0.01126 0.01691 0.04137 0.07580 0.08246 0.09352 0.10054 0.10484 0.10806 0.11670 0.12344 0.12810 0.13526 0.13901 0.14408 0.14937 0.15698 0.16235 0.16565 0.16966 0.17837 0.18378 0.18831 0.19753 0.20216 0.20635 0.21772 0.22326 0.23464 0.24512 0.25327 0.25970 0.26850 0.27914 0.28179 0.29722 0.30644 0.31253 0.32359 0.33308 0.34536 0.34888 0.36152 0.36321 0.36668 0.37454 0.39592 0.40490 0.40877 0.41646 0.42561 0.42965 0.43709 0.45246 0.45505 0.46748 0.47909 0.48713 0.49584 0.51061 0.51974 0.52837 0.54003 0.54917 0.55838 0.57610 0.59094 0.59961 0.62432 0.64056 0.64433 0.67444 0.69532 0.70569 0.72487 0.74024 0.75089 0.78544 0.80512 0.81469 0.82699 0.84175 0.85923 0.86773 0.88001 0.90309 0.91016 0.93098 0.94854 0.98751 0.99552 1.00133 1.02214 1.04223 1.04890 1.05096 1.07652 1.08092 1.08574 1.10875 1.13639 1.15537 1.16198 1.20711 1.21776 1.24985 1.27817 1.30246 1.33263 1.33783 1.44507 1.45346 1.60385 1.69760 1.71456 1.77025 22.30219 22.44639 22.50066 22.52656 22.57628 22.59706 22.61163 22.62894 22.65367 22.66356 22.70168 22.72507 22.74686 41.47309 41.53787 41.55182 41.56331</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="198">-18.80903 -18.77540 -18.76655 -18.76002 -10.03703 -10.00594 -10.00090 -9.95755 -9.95124 -9.93765 -9.93605 -9.93215 -9.93004 -9.92170 -9.91807 -9.91197 -9.89924 -1.01470 -0.97075 -0.95914 -0.93056 -0.80430 -0.76953 -0.72390 -0.71792 -0.66835 -0.64452 -0.61353 -0.60529 -0.56634 -0.56153 -0.52945 -0.48689 -0.47394 -0.44802 -0.44145 -0.42806 -0.41741 -0.41586 -0.40894 -0.39919 -0.39382 -0.38631 -0.38104 -0.37611 -0.36755 -0.36122 -0.35778 -0.35080 -0.34709 -0.33978 -0.33653 -0.33193 -0.31639 -0.29981 -0.29197 -0.27481 -0.26045 -0.24156 -0.23334 -0.21831 -0.21165 -0.13410 -0.08939 -0.06645 0.01126 0.01691 0.04137 0.07580 0.08246 0.09352 0.10054 0.10484 0.10806 0.11670 0.12344 0.12810 0.13526 0.13901 0.14408 0.14937 0.15698 0.16235 0.16565 0.16966 0.17837 0.18378 0.18831 0.19753 0.20216 0.20635 0.21772 0.22326 0.23464 0.24512 0.25327 0.25970 0.26850 0.27914 0.28179 0.29722 0.30644 0.31253 0.32359 0.33308 0.34536 0.34888 0.36152 0.36321 0.36668 0.37454 0.39592 0.40490 0.40877 0.41646 0.42561 0.42965 0.43709 0.45246 0.45505 0.46748 0.47909 0.48713 0.49584 0.51061 0.51974 0.52837 0.54003 0.54917 0.55838 0.57610 0.59094 0.59961 0.62432 0.64056 0.64433 0.67444 0.69532 0.70569 0.72487 0.74024 0.75089 0.78544 0.80512 0.81469 0.82699 0.84175 0.85923 0.86773 0.88001 0.90309 0.91016 0.93098 0.94854 0.98751 0.99552 1.00133 1.02214 1.04223 1.04890 1.05096 1.07652 1.08092 1.08574 1.10875 1.13639 1.15537 1.16198 1.20711 1.21776 1.24985 1.27817 1.30246 1.33263 1.33783 1.44507 1.45346 1.60385 1.69760 1.71456 1.77025 22.30219 22.44639 22.50066 22.52656 22.57628 22.59706 22.61163 22.62894 22.65367 22.66356 22.70168 22.72507 22.74686 41.47309 41.53787 41.55182 41.56331</array>
                        <matrix cols="198"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13256 0.85909 0.97980 0.86859 1.23303 1.13374 0.99206 0.34240 0.32501 0.29942 1.13256 0.85911 0.97921 0.86544 1.20744 1.19997 0.94922 0.32311 0.33839 0.34042 1.13236 0.85936 0.95172 0.89895 1.16745 1.07479 1.20499 0.38839 0.30992 0.45334 1.13253 0.85916 0.97428 0.85840 1.06921 1.21161 1.09625 0.23671 0.43527 0.38631 1.17434 0.81372 0.71373 0.64885 0.85793 0.85628 0.87347 0.02822 -0.00314 -0.01583 1.17431 0.81393 0.71864 0.64572 0.85396 0.88181 0.89373 0.01723 0.12121 0.09923 1.17427 0.81417 0.72099 0.65461 0.88645 0.91469 0.86139 0.12880 0.21124 0.11491 1.17436 0.81390 0.74840 0.42484 0.86625 0.88103 0.84489 -0.17597 -0.00475 0.10231 1.17424 0.81420 0.72377 0.65258 0.86302 0.90048 0.92126 0.04446 0.15253 0.20972 1.17464 0.81358 0.78604 0.44180 0.88597 0.82885 0.73883 0.07356 0.10485 0.12812 1.17424 0.81421 0.72178 0.74638 0.94144 0.94653 0.82161 0.20596 0.25655 0.12508 1.17463 0.81378 0.79022 0.37797 0.89716 0.88634 0.67958 0.05277 0.05949 0.17040 1.17448 0.81393 0.75415 0.62414 0.95023 0.84911 0.76579 0.11835 0.11329 0.17177 1.17451 0.81381 0.76643 0.41820 0.90552 0.91869 0.71941 -0.16756 -0.08366 0.16980 1.17443 0.81388 0.75534 0.59440 0.95027 0.90123 0.74937 0.16284 0.13157 0.22115 1.17465 0.81380 0.80556 0.26371 0.90138 0.78993 0.74197 0.11845 0.14261 0.15361 1.17417 0.81431 0.72317 0.74185 0.93576 0.87019 0.93567 0.22515 0.14630 0.23046 0.50991 0.22980 0.51209 0.24321 0.51333 0.25005 0.50633 0.25728 0.50918 0.25530 0.50901 0.26429 0.51204 0.26304 0.50647 0.21081 0.50878 0.22627 0.50944 0.22390 0.50347 0.25065 0.50158 0.23334 0.50965 0.26166 0.47151 0.14570</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.165682 -0.194873 -0.441272 -0.259726 0.052425 -0.219790 -0.481528 0.324738 -0.456255 0.023748 -0.753766 0.097656 -0.335233 0.364857 -0.454486 0.094337 -0.797045 0.260292 0.244703 0.236630 0.236392 0.235522 0.226695 0.224919 0.282714 0.264943 0.266658 0.245883 0.265079 0.228682 0.382785</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.25835282e-01 3.36021981e-01 1.55929777e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0824 0.8541 0.3963</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4346</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.2465 -93.0177 -97.3995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.7259 -7.8782 8.6098</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.6919 8.5368 4.1551 10.7259 -7.8782 8.6098</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.9189 22.4716 0.7878 -23.8747 65.1831 5.6092 -6.8480 -1.6246 -3.0620 -6.6265</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2837.4769 -1458.1587 -593.2379 19.7682 -129.9597 6.3929 -31.8613 -22.8188 -67.0265 -639.6754 -513.9382 -341.6470 39.3601 -42.4899 -7.9349</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">-803.6543761</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.594E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.362E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.4361293,6.3469365,3.0891927,7.9744528,-5.8572563,6.4012128</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4258353 0.336022 0.1559298</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.42012882"
                        y3="1.8534995"
                        z3="-1.00361387">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016585 0.000025077 -0.000022789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012578 0.000016189 -0.000013675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002172 -0.000006834 0.000006250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003624 -0.000014494 0.000003914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004065 0.000027251 -0.000039621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013255 -0.000007320 -0.000007896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006111 -0.000000200 0.000001272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000018688 -0.000008080 0.000017330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004513 -0.000004580 0.000014010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011418 -0.000048312 0.000012503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014850 -0.000008625 0.000052243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000022092 -0.000029110 0.000017306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014180 -0.000010868 0.000009980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000354 0.000010109 -0.000002529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001669 0.000017193 -0.000009835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000027570 0.000028008 0.000006561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000408 -0.000003138 -0.000007414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004446 0.000003586 -0.000000323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000717 0.000002405 -0.000004039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003510 0.000002314 -0.000001824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004685 0.000000351 -0.000005648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005544 0.000000120 -0.000003175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010921 -0.000011608 -0.000009308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010269 0.000003455 -0.000004042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007032 0.000002947 -0.000008527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001931 -0.000005203 0.000007610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004291 0.000004316 -0.000009100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007433 0.000006723 0.000000973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006657 0.000001687 -0.000002939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000423 0.000006995 -0.000007575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007768 -0.000000353 0.000010301</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.14182704"
                        y3="-1.80810091"
                        z3="0.70743059"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.54456614"
                        y3="1.46204442"
                        z3="1.05417081"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.95882957"
                        y3="0.11756161"
                        z3="-0.1741207"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.18375214"
                        y3="-0.13163648"
                        z3="0.45506592"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.81259858"
                        y3="-1.31600808"
                        z3="0.18747514"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.64136"
                        y3="-1.92686261"
                        z3="-1.23159373"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59055914"
                        y3="-0.49628934"
                        z3="-0.04614374"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.77325765"
                        y3="-2.52360773"
                        z3="-1.36039472"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.3264728"
                        y3="1.12739965"
                        z3="-0.2902473"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.16355946"
                        y3="0.1355204"
                        z3="2.00025358"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.27918316"
                        y3="-0.92807502"
                        z3="0.40365069"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.83047265"
                        y3="-1.58992131"
                        z3="-0.83178287"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.78715296"
                        y3="1.46995822"
                        z3="-0.14429064"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.67984547"
                        y3="0.48044989"
                        z3="0.18740189"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.79551334"
                        y3="0.34357066"
                        z3="0.24545649"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.18844975"
                        y3="2.89112924"
                        z3="-0.4432046"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.59131926"
                        y3="-2.11878927"
                        z3="0.91925118"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.40884016"
                        y3="-2.70574806"
                        z3="-1.38747918"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.79242149"
                        y3="-1.14758579"
                        z3="-2.00314503"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.8327486"
                        y3="-3.49004298"
                        z3="-0.81502802"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.9994562"
                        y3="-2.76546211"
                        z3="-2.41746411"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.60200292"
                        y3="-0.73610597"
                        z3="2.51931027"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.87141777"
                        y3="0.2640988"
                        z3="2.36115726"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.75226653"
                        y3="1.02508164"
                        z3="2.26277608"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.87391333"
                        y3="-1.78057324"
                        z3="-1.11742745"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.75280184"
                        y3="0.6907103"
                        z3="0.28275331"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.72675778"
                        y3="3.58622875"
                        z3="0.28375389"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.80285851"
                        y3="3.19250932"
                        z3="-1.43380921"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.28220021"
                        y3="3.02259615"
                        z3="-0.41667523"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.38888029"
                        y3="1.98415334"
                        z3="1.1254173"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14O4/c1-7-6-10(14)8-4-3-5-9(12(16)17)13(8,2)11(7)15/h5-6,8,16H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,9,7,13,15,14,6,8,12,10,16,5,2,1,3,4/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1/rA:31O1O1OO1CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s5;s5;s2s6;s8s9;s10;s12s14;s3s4s8;s14;s6;s7;s7;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289879</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H14O4)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.42013"
                        y3="1.8535"
                        z3="-1.00361"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.14183"
                        y3="-1.8081"
                        z3="0.70743"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.54457"
                        y3="1.46204"
                        z3="1.05417"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.95883"
                        y3="0.11756"
                        z3="-0.17412"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.18375"
                        y3="-0.13164"
                        z3="0.45507"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8126"
                        y3="-1.31601"
                        z3="0.18748"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.64136"
                        y3="-1.92686"
                        z3="-1.23159"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59056"
                        y3="-0.49629"
                        z3="-0.04614"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.77326"
                        y3="-2.52361"
                        z3="-1.3604"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.32647"
                        y3="1.1274"
                        z3="-0.29025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.16356"
                        y3="0.13552"
                        z3="2.00025"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.27918"
                        y3="-0.92808"
                        z3="0.40365"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.83047"
                        y3="-1.58992"
                        z3="-0.83178"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.78715"
                        y3="1.46996"
                        z3="-0.14429"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.67985"
                        y3="0.48045"
                        z3="0.1874"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.79551"
                        y3="0.34357"
                        z3="0.24546"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.18845"
                        y3="2.89113"
                        z3="-0.44321"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.59132"
                        y3="-2.11879"
                        z3="0.91925"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.40884"
                        y3="-2.70575"
                        z3="-1.38748"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.79242"
                        y3="-1.14759"
                        z3="-2.00314"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.83275"
                        y3="-3.49004"
                        z3="-0.81503"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.99946"
                        y3="-2.76546"
                        z3="-2.41746"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.6020"
                        y3="-0.73611"
                        z3="2.51931"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.87142"
                        y3="0.2641"
                        z3="2.36116"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.75227"
                        y3="1.02508"
                        z3="2.26278"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.87391"
                        y3="-1.78057"
                        z3="-1.11743"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7528"
                        y3="0.69071"
                        z3="0.28275"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.72676"
                        y3="3.58623"
                        z3="0.28375"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.80286"
                        y3="3.19251"
                        z3="-1.43381"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.2822"
                        y3="3.0226"
                        z3="-0.41668"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.38888"
                        y3="1.98415"
                        z3="1.12542"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <formula concise="C13H14O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</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/C13H14O4/c1-7-6-10(14)8-4-3-5-9(12(16)17)13(8,2)11(7)15/h5-6,8,16H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,9,7,13,15,14,6,8,12,10,16,5,2,1,3,4/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1/rA:31O1O1OO1CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s5;s5;s2s6;s8s9;s10;s12s14;s3s4s8;s14;s6;s7;s7;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2047.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=000289879-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">000289879</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000155 0.000058 0.042666 0.009873</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">-6.094008e-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">1249.1892349879</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.420129"
                                 y3="1.8535"
                                 z3="-1.003614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.141827"
                                 y3="-1.808101"
                                 z3="0.707431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.544566"
                                 y3="1.462044"
                                 z3="1.054171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.95883"
                                 y3="0.117562"
                                 z3="-0.174121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.183752"
                                 y3="-0.131636"
                                 z3="0.455066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.812599"
                                 y3="-1.316008"
                                 z3="0.187475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.64136"
                                 y3="-1.926863"
                                 z3="-1.231594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.590559"
                                 y3="-0.496289"
                                 z3="-0.046144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.773258"
                                 y3="-2.523608"
                                 z3="-1.360395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.326473"
                                 y3="1.1274"
                                 z3="-0.290247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.163559"
                                 y3="0.13552"
                                 z3="2.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.279183"
                                 y3="-0.928075"
                                 z3="0.403651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.830473"
                                 y3="-1.589921"
                                 z3="-0.831783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.787153"
                                 y3="1.469958"
                                 z3="-0.144291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.679845"
                                 y3="0.48045"
                                 z3="0.187402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.795513"
                                 y3="0.343571"
                                 z3="0.245456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.18845"
                                 y3="2.891129"
                                 z3="-0.443205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.591319"
                                 y3="-2.118789"
                                 z3="0.919251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.40884"
                                 y3="-2.705748"
                                 z3="-1.387479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.792421"
                                 y3="-1.147586"
                                 z3="-2.003145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.832749"
                                 y3="-3.490043"
                                 z3="-0.815028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.999456"
                                 y3="-2.765462"
                                 z3="-2.417464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.602003"
                                 y3="-0.736106"
                                 z3="2.51931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.871418"
                                 y3="0.264099"
                                 z3="2.361157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.752267"
                                 y3="1.025082"
                                 z3="2.262776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.873913"
                                 y3="-1.780573"
                                 z3="-1.117427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.752802"
                                 y3="0.69071"
                                 z3="0.282753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.726758"
                                 y3="3.586229"
                                 z3="0.283754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.802859"
                                 y3="3.192509"
                                 z3="-1.433809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.2822"
                                 y3="3.022596"
                                 z3="-0.416675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.38888"
                                 y3="1.984153"
                                 z3="1.125417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14O4/c1-7-6-10(14)8-4-3-5-9(12(16)17)13(8,2)11(7)15/h5-6,8,16H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,9,7,13,15,14,6,8,12,10,16,5,2,1,3,4/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1/rA:31O1O1OO1CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s5;s5;s2s6;s8s9;s10;s12s14;s3s4s8;s14;s6;s7;s7;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.387256 0.000000 2.983446 6.568801 0.000000 4.027896 7.409767 2.305748 0.000000 2.474750 3.732787 2.910702 3.835256 0.000000 3.603345 2.436763 4.442892 4.995239 1.570687 0.000000 3.933177 3.166427 5.182619 5.143896 2.597782 1.554421 0.000000 2.794309 4.968320 2.440469 2.449877 1.537299 2.549840 2.904014 0.000000 4.405799 4.485058 4.985287 4.304752 3.060220 2.523716 1.540727 2.550541 0.000000 1.262350 4.187929 3.187838 4.404212 1.549514 2.536687 3.211512 2.524077 3.960364 0.000000 3.469943 4.046558 2.885123 4.374050 1.568243 2.519124 3.917417 2.573569 4.328586 2.543689 0.000000 4.123571 1.269206 5.422582 6.351376 2.589017 1.532349 2.520728 3.919650 3.869752 2.918827 3.106021 0.000000 3.725016 5.209659 3.658038 2.806763 2.548385 2.846005 2.526527 1.367779 1.506289 3.511340 3.711628 4.342074 0.000000 2.399507 3.647772 4.494459 5.903066 2.609367 2.970089 3.746126 3.909565 4.897263 1.507394 3.191406 2.508565 4.787768 0.000000 3.593553 2.391929 5.386027 6.658408 2.940490 2.591113 3.458920 4.386902 4.831559 2.486977 3.389743 1.480283 5.066374 1.373334 0.000000 3.079369 6.332071 1.402846 1.257152 2.662903 3.971906 4.375916 1.497434 3.858625 3.263152 3.170139 5.233990 2.414568 4.735132 5.477376 0.000000 2.862764 4.931090 5.165836 6.749380 3.946054 4.471099 5.121337 5.090498 6.239578 2.569260 4.369876 3.913019 6.031794 1.506690 2.539785 5.639521 0.000000 4.527639 2.578078 4.761758 5.186577 2.182883 1.108566 2.159971 2.885322 2.687515 3.474302 2.611574 2.128973 3.034946 3.929408 3.413735 4.241208 5.431979 0.000000 4.927395 2.863156 6.241920 6.185079 3.543639 2.183429 1.104530 3.959455 2.189854 4.131399 4.692758 2.669413 3.470881 4.373232 3.774594 5.444392 5.729265 2.516717 0.000000 3.387603 3.647357 5.224254 5.245981 2.833350 2.197178 1.106970 3.151608 2.181265 2.885600 4.311318 2.837484 2.906428 3.361007 3.318338 4.489212 4.549014 3.086110 1.785185 0.000000 5.362767 4.576469 5.563038 4.816426 3.648730 2.904929 2.188620 3.182455 1.111288 4.789569 4.638786 4.211054 2.146205 5.649370 5.395183 4.435501 7.070025 2.629835 2.442855 3.088674 0.000000 4.865121 5.275579 5.684314 4.701309 3.981688 3.488577 2.191304 3.334922 1.107725 4.630066 5.350762 4.699378 2.141698 5.556194 5.555045 4.470240 6.786565 3.752655 2.619986 2.449491 1.766525 0.000000 4.376086 4.295153 3.279031 4.387665 2.191215 2.788340 4.127122 2.759766 4.275114 3.496903 1.105163 3.579678 3.669872 4.203517 4.205750 3.338802 5.451601 2.428172 4.815182 4.750403 4.330730 5.352382 0.000000 3.939032 3.490498 3.848666 5.457142 2.214311 2.687953 4.214392 3.526275 4.932162 2.841161 1.103613 2.689779 4.575202 2.927445 2.835917 4.234252 4.062057 2.799233 4.812597 4.587617 5.204413 5.959331 1.787846 0.000000 3.386133 5.060632 2.205447 4.128451 2.220140 3.498054 4.781924 2.889362 5.071588 2.773459 1.098552 4.057198 4.192501 3.527115 4.047616 2.951083 4.410474 3.673446 5.649233 5.030371 5.464953 6.027767 1.786105 1.795864 0.000000 4.386399 6.286493 3.916487 2.381132 3.525435 3.938142 3.520167 2.108087 2.241403 4.402613 4.553830 5.440113 1.098502 5.765282 6.136695 2.524992 6.921481 4.033644 4.389858 3.824549 2.679568 2.484691 4.413428 5.505337 4.878407 0.000000 4.518869 2.607240 6.391157 7.746386 4.025221 3.561010 4.338895 5.483489 5.789386 3.501251 4.312300 2.192404 6.133223 2.157167 1.097514 6.557616 2.795721 4.277077 4.451939 4.167555 6.301674 6.466858 5.099247 3.578286 4.932336 7.209792 0.000000 3.044469 5.592917 4.832175 6.675868 4.183529 4.987673 5.819669 5.270709 6.803191 2.887233 4.292676 4.549559 6.378938 2.159971 3.250157 5.564821 1.106704 5.851522 6.517904 5.339653 7.604737 7.421105 5.394758 4.010456 4.076956 7.206389 3.533962 0.000000 2.630530 5.602129 5.299496 6.651253 4.308644 4.892433 5.253374 5.200782 6.270228 2.784264 5.000477 4.536778 6.036156 2.151810 3.279130 5.664045 1.104901 5.934190 5.911585 4.492388 7.210119 6.657174 6.069969 4.883128 4.989103 6.834021 3.606641 1.763754 0.000000 3.926643 4.961749 6.208858 7.805804 4.766753 5.028659 5.668798 6.021929 6.935252 3.513413 5.103921 4.157737 6.898337 2.172566 2.681464 6.674892 1.101942 5.954778 6.104577 5.109433 7.714010 7.472439 6.151007 4.597557 5.238935 7.839593 2.479588 1.796575 1.803297 0.000000 3.655588 7.563467 0.995259 2.344740 3.898561 5.424318 6.090516 3.280108 5.774136 4.067183 3.819094 6.413186 4.362714 5.354239 6.322216 1.953951 5.864281 5.720019 7.164352 6.089250 6.345546 6.389068 4.136355 4.757707 3.027397 4.412335 7.306620 5.426306 5.913029 6.925296 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H14O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.370152"
                                 y3="-1.707284"
                                 z3="-1.269232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.171067"
                                 y3="1.708936"
                                 z3="0.924337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.462055"
                                 y3="-1.669323"
                                 z3="0.857608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.916982"
                                 y3="-0.176821"
                                 z3="-0.128344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.134917"
                                 y3="0.035851"
                                 z3="0.47161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.839837"
                                 y3="1.263471"
                                 z3="0.372302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.634342"
                                 y3="2.080649"
                                 z3="-0.933919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.55554"
                                 y3="0.449375"
                                 z3="0.054339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.790546"
                                 y3="2.666605"
                                 z3="-0.947625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.37913"
                                 y3="-1.086216"
                                 z3="-0.465255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.082915"
                                 y3="-0.46342"
                                 z3="1.957346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.315362"
                                 y3="0.871392"
                                 z3="0.503417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.824887"
                                 y3="1.645898"
                                 z3="-0.551138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.846845"
                                 y3="-1.422847"
                                 z3="-0.396503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.731574"
                                 y3="-0.480876"
                                 z3="0.068245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.743197"
                                 y3="-0.444916"
                                 z3="0.233298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.262364"
                                 y3="-2.774996"
                                 z3="-0.915301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.620758"
                                 y3="1.941518"
                                 z3="1.221523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.387955"
                                 y3="2.886766"
                                 z3="-0.981153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.78217"
                                 y3="1.430733"
                                 z3="-1.81774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.853543"
                                 y3="3.537466"
                                 z3="-0.260171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.039271"
                                 y3="3.063042"
                                 z3="-1.951631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.523926"
                                 y3="0.311505"
                                 z3="2.610327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.960142"
                                 y3="-0.628411"
                                 z3="2.277925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.654324"
                                 y3="-1.392211"
                                 z3="2.090213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.875899"
                                 y3="1.860613"
                                 z3="-0.787736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.808908"
                                 y3="-0.685463"
                                 z3="0.113344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.823679"
                                 y3="-3.580345"
                                 z3="-0.295817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.863051"
                                 y3="-2.928133"
                                 z3="-1.934078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.358138"
                                 y3="-2.890885"
                                 z3="-0.926501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.297591"
                                 y3="-2.210066"
                                 z3="0.861644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14O4/c1-7-6-10(14)8-4-3-5-9(12(16)17)13(8,2)11(7)15/h5-6,8,16H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,9,7,13,15,14,6,8,12,10,16,5,2,1,3,4/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1/rA:31O1O1OO1CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s5;s5;s2s6;s8s9;s10;s12s14;s3s4s8;s14;s6;s7;s7;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6910833 0.4281499 0.3244833</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= 8515 NPrTT= 43764 LenC2= 7960 LenP2D= 27026.</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= 198 RedAO= T EigKep= 8.22D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 195 195 195 195 196 MxSgAt= 31 MxSgA2= 31.</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">-803.265370064889</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.374350040519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108979975630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.440162662428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065812621908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.900040034500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.540122627927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.620973518390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.720933483889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.649579512047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028605993657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654183933252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004604421205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654391343654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207410401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654428718461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037374808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654433005955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004287494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654321689754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111316201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654321732714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654321863946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654322046325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654322067667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654322068948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654322068985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654322069041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.654322069038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-803.654322069</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.998299718929e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.375399983189e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.522726454239e+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=198153679.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138928 IEndB=      138928 NGot=   939524096 MDV=   745310618</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310618 LenY=   745270973</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=  19701 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523584 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=198023953.</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= 19701 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 3.16D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 1.48D+02 2.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 5.69D-01 6.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 2.90D-04 1.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 3.57D-08 1.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 2.92D-12 1.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 1.26D-15 5.48D-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 449 with 96 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 147.06 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">163.953 -10.438 166.983 -10.725 0.123 110.256</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">310.853 -69.300 348.102 -60.534 23.930 212.128</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">PT2246.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T01:49:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.80902 -18.77541 -18.76655 -18.76002 -10.03702 -10.00593 -10.00090 -9.95756 -9.95121 -9.93767 -9.93603 -9.93214 -9.93003 -9.92170 -9.91806 -9.91197 -9.89923 -1.01470 -0.97075 -0.95914 -0.93056 -0.80429 -0.76953 -0.72389 -0.71792 -0.66836 -0.64452 -0.61352 -0.60529 -0.56634 -0.56153 -0.52945 -0.48689 -0.47394 -0.44802 -0.44144 -0.42806 -0.41741 -0.41586 -0.40894 -0.39919 -0.39382 -0.38631 -0.38104 -0.37611 -0.36755 -0.36122 -0.35778 -0.35080 -0.34709 -0.33978 -0.33652 -0.33193 -0.31639 -0.29981 -0.29197 -0.27481 -0.26046 -0.24156 -0.23334 -0.21831 -0.21165</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.13411 -0.08939 -0.06644 0.01126 0.01692 0.04137 0.07581 0.08246 0.09353 0.10054 0.10484 0.10806 0.11671 0.12344 0.12812 0.13526 0.13901 0.14409 0.14937 0.15699 0.16235 0.16565 0.16966 0.17836 0.18379 0.18832 0.19750 0.20220 0.20634 0.21773 0.22324 0.23461 0.24510 0.25328 0.25971 0.26852 0.27912 0.28183 0.29723 0.30644 0.31253 0.32361 0.33312 0.34539 0.34890 0.36154 0.36319 0.36668 0.37455 0.39590 0.40490 0.40874 0.41641 0.42563 0.42966 0.43712 0.45246 0.45498 0.46748 0.47912 0.48716 0.49589 0.51063 0.51977 0.52841 0.54006 0.54920 0.55839 0.57614 0.59096 0.59962 0.62433 0.64058 0.64433 0.67444 0.69533 0.70575 0.72491 0.74021 0.75088 0.78542 0.80512 0.81471 0.82701 0.84172 0.85923 0.86774 0.88000 0.90309 0.91015 0.93098 0.94854 0.98749 0.99553 1.00138 1.02220 1.04224 1.04887 1.05097 1.07659 1.08094 1.08576 1.10877 1.13639 1.15538 1.16199 1.20710 1.21777 1.24985 1.27819 1.30247 1.33262 1.33783 1.44509 1.45345 1.60385 1.69761 1.71456 1.77024 22.30219 22.44639 22.50066 22.52656 22.57628 22.59707 22.61164 22.62896 22.65368 22.66357 22.70167 22.72508 22.74688 41.47310 41.53787 41.55182 41.56331</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.165748 -0.194860 -0.441260 -0.259733 0.053004 -0.219628 -0.481749 0.324723 -0.456316 0.023801 -0.753883 0.097579 -0.335317 0.364529 -0.454351 0.094290 -0.797003 0.260254 0.244745 0.236661 0.236391 0.235514 0.226692 0.224915 0.282678 0.265003 0.266625 0.245897 0.265074 0.228680 0.382793</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.165748 -0.194860 -0.058467 -0.259733 0.053004 0.040627 -0.000343 0.324723 0.015588 0.023801 -0.019598 0.097579 -0.070314 0.364529 -0.187726 0.094290 -0.057351</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.33217460e-01 -3.48605653e-01 9.57818831e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.63952532e+02 -1.04375223e+01 1.66982890e+02 -1.07254031e+01 1.23416833e-01 1.10255962e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-17.2720 -9.4706 -0.0005 -0.0004 0.0008 5.6500 41.9687 44.5418 95.3474</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">41.8813 44.5291 95.3287 112.1047 118.1887 138.6550 160.2316 180.5105 203.8678 223.4801 255.4689 263.3108 287.2127 293.3070 319.3697 332.1606 377.8079 401.6524 427.5750 451.3496 484.2557 491.8971 508.8376 577.4643 604.2699 621.7891 643.4668 673.1999 711.5100 732.0123 760.6720 775.1021 823.2453 873.5942 899.7472 912.6028 925.5912 948.0587 970.2429 1003.1605 1012.8207 1028.1309 1039.7037 1047.5486 1071.5361 1087.2581 1115.3605 1143.8348 1174.1890 1179.3161 1196.0831 1233.7945 1264.9970 1279.6074 1305.3287 1307.4819 1329.3817 1339.4819 1345.3673 1359.0264 1387.6554 1395.3192 1443.1442 1444.7877 1458.9357 1465.4200 1471.1591 1491.0753 1572.7292 1582.3181 1611.0699 1627.8701 1652.6083 2958.4266 2985.7499 2990.1618 2995.8079 3000.7177 3018.4533 3064.1244 3064.8830 3085.6277 3107.6490 3121.3954 3129.1738 3136.5013 3519.2372</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">6.3313 7.2205 7.0286 1.2236 5.1494 3.2366 2.6674 2.7794 2.0590 1.7434 3.6859 2.2649 2.8983 4.2920 5.3358 4.2279 4.6296 6.0889 3.2738 5.2782 4.1824 6.2335 3.6400 1.8098 4.5632 2.4319 2.8603 3.2944 4.9637 4.4630 3.8398 4.0367 1.9180 2.5684 1.6064 1.6834 2.5781 2.0931 2.3579 2.8900 1.6527 1.7221 2.1910 1.8995 3.4331 1.9588 1.7349 2.5417 1.7928 1.6861 2.2265 1.5767 2.0529 1.6634 1.4775 2.2231 1.4641 2.4187 1.5571 2.0996 1.2031 1.2359 1.0469 1.0927 1.0840 1.0565 1.0867 1.0555 10.1172 11.1288 8.0171 6.6610 7.7244 1.0652 1.0376 1.0695 1.0383 1.0777 1.0897 1.0944 1.1024 1.0991 1.1011 1.0906 1.0926 1.0982 1.0638</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0065 0.0084 0.0376 0.0091 0.0424 0.0367 0.0403 0.0534 0.0504 0.0513 0.1417 0.0925 0.1409 0.2175 0.3207 0.2748 0.3893 0.5787 0.3526 0.6335 0.5779 0.8886 0.5553 0.3556 0.9817 0.5540 0.6978 0.8796 1.4805 1.4090 1.3090 1.4289 0.7659 1.1549 0.7662 0.8260 1.3013 1.1084 1.3078 1.7135 0.9989 1.0725 1.3954 1.2281 2.3225 1.3643 1.2716 1.9593 1.4563 1.3816 1.8767 1.4141 1.9355 1.6047 1.4832 2.2391 1.5245 2.5569 1.6606 2.2848 1.3649 1.4177 1.2846 1.3439 1.3594 1.3367 1.3857 1.3826 14.7440 16.4167 12.2602 10.3999 12.4295 5.4929 5.4500 5.6339 5.4905 5.7176 5.8497 6.0537 6.1013 6.1655 6.2654 6.2605 6.3032 6.3654 7.7628</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">4.5375 2.6469 0.2450 0.3323 3.9589 1.6158 0.9324 1.7492 0.6171 0.5009 0.6837 1.0007 2.7552 1.6798 1.2641 2.3030 6.1588 17.8437 8.3198 7.2476 12.2653 1.7909 4.3926 50.9941 18.8868 43.9914 20.6248 3.9846 27.3158 17.4495 1.7064 3.3274 8.5888 2.2301 22.8069 11.8173 13.1559 33.8772 41.8700 73.5790 5.6317 40.9657 15.3786 4.7875 9.5492 76.8332 67.8342 12.6862 26.2782 15.4162 29.5996 13.0344 50.8212 31.7054 16.9241 50.6080 6.7119 10.5852 0.3519 4.9712 9.8140 41.7585 16.1281 25.6675 16.3712 2.0150 11.8342 17.0352 66.2623 220.3426 217.2397 48.3968 53.8476 20.4552 6.7800 4.9587 16.0269 18.4640 27.4139 6.7470 18.6575 24.5238 13.0538 2.1665 10.0453 2.4932 39.6921</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">-0.04 -0.01 -0.04 0.08 -0.03 0.26 0.02 -0.01 -0.03 0.08 0.16 0.31 0.01 -0.02 -0.02 0.02 -0.01 -0.02 -0.05 -0.11 -0.09 0.01 -0.02 -0.02 -0.04 -0.13 -0.23 -0.02 0.00 -0.04 0.01 -0.04 -0.03 0.04 0.01 0.10 -0.02 -0.06 -0.13 -0.04 0.05 -0.06 -0.01 0.04 0.02 0.04 0.06 0.11 -0.09 0.10 -0.14 0.10 0.04 -0.07 -0.04 -0.10 -0.11 -0.12 -0.18 -0.03 -0.01 -0.03 -0.36 -0.08 -0.27 -0.30 0.01 -0.05 -0.02 0.01 -0.04 -0.03 0.00 -0.04 -0.04 -0.03 -0.04 -0.12 -0.01 0.06 0.03 -0.09 0.04 -0.22 -0.12 0.17 -0.17 -0.09 0.13 -0.12 0.06 0.05 0.08 0.09 -0.17 0.23 0.01 -0.05 0.15 0.10 0.14 0.28 -0.06 -0.08 -0.28 -0.01 0.01 0.03 -0.01 0.00 0.02 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.03 -0.02 -0.03 0.02 -0.03 0.05 -0.03 0.01 0.03 0.00 0.00 0.04 -0.03 -0.02 -0.03 -0.01 0.06 -0.12 -0.01 0.05 -0.11 0.00 0.00 -0.03 -0.03 0.12 -0.28 0.01 0.02 0.01 -0.03 -0.02 0.00 -0.05 -0.03 0.02 -0.02 -0.01 -0.04 -0.05 -0.03 -0.04 -0.02 0.01 0.03 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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.442</scalar>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000289879</scalar>
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               <property dictRef="cc:forces">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4342</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.6164 10.7083 1.9081 9.9685 9.0608 -7.5507</array>
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            </propertyList>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.857E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.76E-5</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2582819</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4258272 0.3358759 0.1556791</array>
                  <array dataType="xsd:double"
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                        y3="1.025082"
                        z3="2.262776"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.873913"
                        y3="-1.780573"
                        z3="-1.117427"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.752802"
                        y3="0.69071"
                        z3="0.282753"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.726758"
                        y3="3.586229"
                        z3="0.283754"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.802859"
                        y3="3.192509"
                        z3="-1.433809"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.2822"
                        y3="3.022596"
                        z3="-0.416675"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.38888"
                        y3="1.984153"
                        z3="1.125417"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14O4/c1-7-6-10(14)8-4-3-5-9(12(16)17)13(8,2)11(7)15/h5-6,8,16H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,9,7,13,15,14,6,8,12,10,16,5,2,1,3,4/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1,17.1/rA:31O1O1OO1CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s5;s5;s2s6;s8s9;s10;s12s14;s3s4s8;s14;s6;s7;s7;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
