<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000097560</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.4239"
                        y3="-2.7042"
                        z3="0.0014"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.0829"
                        y3="2.7380"
                        z3="-0.0008"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.1355"
                        y3="-2.6054"
                        z3="-0.0028"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.6648"
                        y3="2.8371"
                        z3="0.0001"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.6965"
                        y3="-2.6789"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1541"
                        y3="0.7583"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1471"
                        y3="-0.6381"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3920"
                        y3="0.7709"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3989"
                        y3="-0.6255"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1153"
                        y3="1.5138"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1296"
                        y3="-1.3811"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3709"
                        y3="1.4505"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3572"
                        y3="-1.3423"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5745"
                        y3="0.7449"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.6020"
                        y3="1.4752"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6159"
                        y3="-1.3177"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.5676"
                        y3="-0.6486"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.8125"
                        y3="0.7815"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.8195"
                        y3="-0.6119"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.8703"
                        y3="1.4837"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3920"
                        y3="2.5377"
                        z3="0.0026"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.5104"
                        y3="-1.1910"
                        z3="0.0025"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.7610"
                        y3="1.3125"
                        z3="0.0011"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.7682"
                        y3="-1.1424"
                        z3="0.0018"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.7832"
                        y3="2.4336"
                        z3="-0.5373"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.1846"
                        y3="1.6898"
                        z3="1.0288"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.6563"
                        y3="0.9056"
                        z3="-0.4968"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.3544"
                        y3="-2.9866"
                        z3="0.0014"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.5950"
                        y3="3.1207"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.8131"
                        y3="-3.0762"
                        z3="0.0033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <formula concise="C 15 H 10 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.15749999999986</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/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,12,17,14,6,15,16,13,7,8,9,10,11,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s12;s4s8;s5s9;s13s14;s15;s16s18;s14;s12;s17;s18;s19;s20;s20;s20;s1;s4;s5;/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-13999.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=000097560.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000097560</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 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 12.0000000 12.0000000 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="30">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 12 12 13 14 14 15 16 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 28 10 11 15 29 16 30 7 10 12 11 13 9 10 15 11 16 14 21 17 17 20 18 19 22 19 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3635 0.9724 1.2246 1.2243 1.3633 0.9725 1.3636 0.9686 1.3964 1.4772 1.3999 1.4772 1.4001 1.3964 1.4771 1.4 1.4772 1.4001 1.3952 1.0874 1.3951 1.3935 1.4916 1.3952 1.3953 1.0877 1.3934 1.087 1.087 1.0952 1.0945 1.0953</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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">13 15 16 7 7 10 6 6 11 9 9 10 8 8 11 2 2 6 3 3 7 6 6 14 1 1 7 12 12 17 4 4 8 5 5 9 13 13 14 15 15 19 16 16 18 14 14 14 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">28 29 30 10 12 12 11 13 13 10 15 15 11 16 16 6 8 8 7 9 9 14 21 21 7 17 17 17 20 20 8 18 18 9 19 19 14 22 22 19 23 23 18 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">109.6865 109.5956 110.8266 120.4723 119.9214 119.6062 120.4853 119.9094 119.6053 120.4778 119.9191 119.603 120.4817 119.9133 119.605 119.2435 121.7108 119.0457 120.4741 120.4887 119.037 119.9852 120.746 119.2687 123.0005 117.0138 119.9856 120.0969 119.9298 119.9733 122.8424 117.1755 119.9821 123.0188 116.999 119.9822 120.1014 120.2701 119.6283 120.1035 120.9429 118.9536 120.0998 120.399 119.5012 111.1241 110.0557 111.2163 108.7252 106.95 108.6673</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">28 28 29 29 30 30 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 15 15 9 9 15 15 9 9 10 10 8 8 16 16 8 8 11 11 6 6 21 21 1 1 7 7 12 12 20 20 12 12 12 17 17 17 4 4 8 8 5 5 9 9 15 15 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">13 13 15 15 16 16 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">7 17 8 18 9 19 11 13 11 13 2 8 2 8 14 21 14 21 3 9 3 9 1 17 1 17 11 16 11 16 2 6 2 6 4 18 4 18 3 7 3 7 5 19 5 19 17 20 17 20 14 22 14 22 13 22 13 22 25 26 27 25 26 27 19 23 19 23 18 24 18 24 16 24 16 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-179.995 -0.0722 -179.9997 -0.0317 0.1682 -179.8188 -0.0322 179.9871 179.9761 -0.0047 -179.9952 0.0583 -0.0034 -179.9499 0.0046 -179.8689 -179.9872 0.1392 179.8901 -0.0215 -0.1291 179.9593 179.9113 -0.0094 -0.0697 -179.9903 -0.0238 179.994 179.9869 0.0047 -179.9749 -0.0298 0.0144 179.9595 179.9719 0.0048 -0.0174 -179.9845 -179.8615 0.0501 0.1208 -179.9676 179.9943 -0.0191 0.0119 179.9985 0.0097 179.985 179.8851 -0.1396 -179.9016 -0.0574 0.0237 179.8679 -0.0238 -179.869 -179.9991 0.1557 -31.787 88.705 -150.8155 148.1883 -91.3196 29.1598 -179.969 0.0214 -0.0001 179.9903 -179.9887 -0.0045 0.0239 -179.9919 -0.0143 -179.9987 179.9951 0.0108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9870 NPrTT= 51810 LenC2= 8754 LenP2D= 29064.</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= 220 RedAO= T EigKep= 1.23D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 10 out of a maximum of 169</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="84">0.00524 0.01068 0.01273 0.01531 0.01606 0.01659 0.01769 0.01818 0.01903 0.01915 0.02109 0.02119 0.02121 0.02130 0.02130 0.02138 0.02146 0.02158 0.02160 0.02161 0.02167 0.02174 0.02177 0.04531 0.07086 0.07337 0.10952 0.14335 0.14968 0.15873 0.16000 0.16000 0.16000 0.16016 0.16034 0.16060 0.17134 0.21425 0.22226 0.22740 0.23279 0.23627 0.24116 0.24864 0.24999 0.25000 0.25000 0.25036 0.25200 0.26378 0.28349 0.32119 0.33422 0.33693 0.34166 0.34255 0.34340 0.34496 0.35072 0.35109 0.35173 0.35194 0.36582 0.37790 0.39963 0.41330 0.42347 0.43961 0.44329 0.45547 0.45902 0.46022 0.46155 0.46768 0.48138 0.50534 0.52222 0.52778 0.53005 0.53973 0.63817 0.83057 0.91189 0.98250</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.03882516D-06.</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">0.00097613 0.00000093</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000079 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.63096 1.87553 2.40444 2.45919 2.63480 1.87557 2.58828 1.99093 2.70671 2.85353 2.66362 2.77952 2.70730 2.72162 2.80758 2.68969 2.79192 2.71573 2.67407 2.06839 2.67741 2.66891 2.86455 2.69757 2.68846 2.07719 2.63529 2.07531 2.06583 2.08519 2.09253 2.08601 1.92251 1.92111 1.84225 2.13269 2.11458 2.03591 2.08184 2.04961 2.15174 2.08449 2.06835 2.13034 2.13147 2.10099 2.05072 2.07995 2.14997 2.05326 2.12605 2.07453 2.08261 2.11519 2.05258 2.11542 2.08616 2.09429 2.10273 2.06208 2.11137 2.10962 2.09638 2.08821 2.09860 2.13920 2.05606 2.08792 2.12215 2.07800 2.08303 2.11685 2.08110 2.08524 2.09366 2.06446 2.12507 1.94100 1.93140 1.95250 1.87001 1.89042 1.87523 3.14098 0.00298 -3.14148 0.00010 0.00027 -3.14120 -0.00277 3.13721 -3.14079 -0.00082 -3.14108 0.00342 -0.00291 -3.14159 -0.00306 3.13850 -3.14127 0.00029 -3.13901 0.00031 0.00430 -3.13957 -3.13780 0.00019 0.00211 3.14009 -0.00077 3.14111 3.14102 -0.00029 -3.14014 -0.00159 0.00125 3.13980 -3.14155 0.00004 0.00024 -3.14135 3.14087 0.00148 -0.00100 -3.14039 -3.14114 0.00033 0.00072 -3.14100 0.00739 -3.11785 -3.13417 0.02377 -3.14086 0.00012 0.00436 -3.13784 -0.00806 3.13415 3.11720 -0.02378 -0.57508 1.50124 -2.69151 2.58331 -1.62356 0.46688 -3.14142 0.00009 0.00017 -3.14151 3.14136 -0.00017 -0.00011 3.14154 -0.00014 3.14140 3.14155 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">0.00004 -0.00003 0.00000 -0.00011 0.00001 -0.00001 0.00007 -0.00004 -0.00007 0.00008 0.00004 -0.00031 -0.00021 -0.00010 -0.00023 -0.00015 -0.00013 -0.00007 -0.00005 -0.00002 -0.00013 -0.00004 -0.00007 -0.00015 -0.00006 -0.00004 0.00001 -0.00004 -0.00002 -0.00004 -0.00003 -0.00007 0.00003 0.00001 0.00020 -0.00008 -0.00005 0.00012 0.00005 0.00003 -0.00008 -0.00001 0.00004 -0.00004 0.00002 -0.00003 0.00000 0.00011 -0.00011 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00016 0.00011 0.00005 -0.00001 -0.00002 0.00004 -0.00011 0.00008 0.00003 0.00006 -0.00005 -0.00001 -0.00001 -0.00004 0.00004 -0.00004 -0.00001 0.00006 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00006 -0.00007 0.00007 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00006 -0.00008 0.00006 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">0.00003 -0.00015 -0.00007 -0.00002 -0.00001 -0.00014 -0.00003 -0.00031 -0.00007 -0.00004 0.00007 -0.00030 -0.00019 -0.00005 -0.00032 -0.00024 -0.00024 -0.00029 -0.00017 -0.00005 -0.00023 0.00006 -0.00012 -0.00012 -0.00009 -0.00010 0.00003 -0.00012 -0.00003 -0.00010 -0.00003 -0.00008 -0.00001 -0.00002 0.00046 -0.00019 -0.00010 0.00030 0.00004 0.00007 -0.00011 -0.00002 0.00002 0.00000 -0.00010 -0.00007 0.00017 -0.00002 -0.00012 0.00014 -0.00006 -0.00007 0.00013 -0.00002 0.00002 0.00000 -0.00013 0.00006 0.00007 0.00007 -0.00002 -0.00005 -0.00006 -0.00006 0.00012 0.00004 -0.00013 0.00009 -0.00009 0.00006 0.00002 -0.00016 0.00006 0.00010 0.00001 -0.00018 0.00017 0.00014 -0.00014 0.00006 0.00002 -0.00005 -0.00004 -0.00002 0.00008 0.00003 -0.00002 -0.00041 -0.00059 0.00016 0.00018 -0.00006 -0.00004 0.00139 -0.00126 0.00160 -0.00105 0.00004 0.00010 -0.00017 -0.00011 -0.00024 0.00097 -0.00027 0.00094 0.00009 0.00000 0.00012 0.00002 -0.00012 -0.00007 -0.00003 0.00002 -0.00155 0.00121 -0.00165 0.00112 0.00000 0.00006 0.00010 0.00015 0.00017 -0.00101 0.00012 -0.00105 -0.00027 -0.00010 -0.00023 -0.00005 0.00000 0.00004 -0.00007 -0.00002 -0.00006 0.00003 0.00003 0.00013 -0.00003 -0.00013 -0.00008 -0.00018 0.00155 0.00157 0.00147 0.00159 0.00162 0.00152 0.00000 0.00005 -0.00006 -0.00001 0.00027 0.00014 0.00010 -0.00003 -0.00002 0.00011 -0.00007 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">0.00007 0.00016 0.00011 0.00001 0.00009 0.00017 0.00007 0.00034 0.00001 0.00024 0.00001 -0.00029 -0.00007 -0.00008 -0.00011 0.00006 0.00001 0.00020 0.00013 0.00002 0.00006 -0.00012 0.00001 -0.00008 0.00001 0.00003 -0.00002 0.00005 -0.00001 0.00003 -0.00002 -0.00005 0.00028 0.00020 -0.00001 0.00004 0.00002 -0.00006 0.00008 -0.00005 -0.00003 -0.00003 0.00006 -0.00003 0.00022 0.00000 -0.00022 0.00030 -0.00016 -0.00014 0.00007 0.00009 -0.00016 0.00004 -0.00019 0.00015 -0.00027 0.00025 0.00001 -0.00012 -0.00006 0.00018 -0.00022 0.00029 -0.00008 0.00003 0.00006 -0.00009 0.00010 -0.00026 0.00017 0.00008 -0.00019 0.00011 0.00003 -0.00001 -0.00002 -0.00009 -0.00005 0.00001 -0.00016 0.00026 0.00004 -0.00004 -0.00006 -0.00004 0.00000 -0.00002 -0.00005 0.00020 0.00005 0.00015 -0.00001 -0.00026 -0.00021 -0.00021 -0.00016 -0.00001 -0.00014 -0.00006 -0.00019 -0.00035 -0.00005 -0.00019 0.00012 -0.00003 -0.00002 -0.00019 -0.00018 0.00009 0.00008 0.00005 0.00004 0.00012 0.00006 0.00016 0.00010 0.00003 -0.00001 -0.00002 -0.00005 0.00020 -0.00010 0.00020 -0.00009 -0.00007 -0.00004 -0.00008 -0.00004 0.00004 0.00008 0.00018 0.00022 0.00007 0.00011 0.00006 0.00009 -0.00007 -0.00011 -0.00011 -0.00015 -0.00397 -0.00427 -0.00425 -0.00393 -0.00423 -0.00421 -0.00006 -0.00003 -0.00002 0.00000 0.00003 0.00004 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">0.00010 0.00000 0.00004 -0.00002 0.00007 0.00003 0.00005 0.00003 -0.00005 0.00020 0.00008 -0.00059 -0.00026 -0.00013 -0.00043 -0.00018 -0.00023 -0.00009 -0.00005 -0.00003 -0.00016 -0.00006 -0.00011 -0.00020 -0.00007 -0.00007 0.00002 -0.00007 -0.00004 -0.00007 -0.00005 -0.00013 0.00027 0.00018 0.00045 -0.00015 -0.00008 0.00024 0.00012 0.00002 -0.00014 -0.00005 0.00008 -0.00003 0.00012 -0.00007 -0.00004 0.00028 -0.00028 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00017 0.00015 -0.00040 0.00031 0.00009 -0.00005 -0.00007 0.00012 -0.00028 0.00023 0.00005 0.00007 -0.00006 0.00000 0.00001 -0.00020 0.00019 -0.00009 -0.00012 0.00021 0.00003 -0.00019 0.00016 0.00005 -0.00019 0.00007 -0.00014 0.00021 0.00000 -0.00006 0.00001 -0.00001 -0.00003 -0.00043 -0.00064 0.00036 0.00023 0.00009 -0.00004 0.00113 -0.00147 0.00139 -0.00121 0.00003 -0.00004 -0.00023 -0.00030 -0.00059 0.00092 -0.00045 0.00106 0.00006 -0.00002 -0.00008 -0.00015 -0.00003 0.00001 0.00002 0.00006 -0.00144 0.00127 -0.00149 0.00122 0.00003 0.00005 0.00008 0.00010 0.00036 -0.00110 0.00032 -0.00114 -0.00035 -0.00013 -0.00031 -0.00009 0.00004 0.00012 0.00011 0.00020 0.00001 0.00014 0.00009 0.00022 -0.00010 -0.00023 -0.00018 -0.00032 -0.00243 -0.00270 -0.00278 -0.00234 -0.00261 -0.00269 -0.00006 0.00001 -0.00008 -0.00001 0.00030 0.00018 0.00010 -0.00002 0.00001 0.00014 -0.00007 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.63106 1.87553 2.40449 2.45917 2.63487 1.87560 2.58833 1.99096 2.70665 2.85373 2.66370 2.77894 2.70704 2.72149 2.80716 2.68951 2.79168 2.71564 2.67403 2.06836 2.67725 2.66885 2.86444 2.69737 2.68839 2.07712 2.63531 2.07524 2.06579 2.08512 2.09248 2.08588 1.92277 1.92129 1.84270 2.13254 2.11450 2.03614 2.08196 2.04963 2.15160 2.08444 2.06844 2.13031 2.13159 2.10092 2.05068 2.08023 2.14969 2.05326 2.12605 2.07455 2.08258 2.11521 2.05241 2.11557 2.08576 2.09460 2.10282 2.06203 2.11130 2.10975 2.09610 2.08844 2.09864 2.13927 2.05600 2.08792 2.12216 2.07780 2.08322 2.11676 2.08097 2.08545 2.09369 2.06426 2.12523 1.94106 1.93120 1.95257 1.86986 1.89063 1.87524 3.14092 0.00300 -3.14149 0.00007 -0.00016 3.14134 -0.00241 3.13744 -3.14070 -0.00086 -3.13995 0.00195 -0.00151 3.14039 -0.00303 3.13847 -3.14150 0.00000 -3.13960 0.00123 0.00384 -3.13851 -3.13774 0.00017 0.00203 3.13994 -0.00080 3.14112 3.14104 -0.00023 -3.14158 -0.00031 -0.00025 3.14102 -3.14152 0.00009 0.00032 -3.14125 3.14123 0.00037 -0.00068 -3.14153 -3.14149 0.00019 0.00042 -3.14109 0.00743 -3.11773 -3.13406 0.02397 -3.14085 0.00027 0.00445 -3.13762 -0.00816 3.13391 3.11702 -0.02410 -0.57751 1.49854 -2.69429 2.58097 -1.62617 0.46419 -3.14148 0.00010 0.00009 -3.14152 -3.14152 0.00001 -0.00001 3.14152 -0.00013 3.14153 3.14148 -0.00005</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">0.000307 0.000061 0.004968 0.000976</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.223758e-06</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 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 12 12 13 14 14 15 16 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 28 10 11 15 29 16 30 7 10 12 11 13 9 10 15 11 16 14 21 17 17 20 18 19 22 19 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3922 0.9925 1.2724 1.3013 1.3943 0.9925 1.3697 1.0536 1.4323 1.51 1.4095 1.4709 1.4326 1.4402 1.4857 1.4233 1.4774 1.4371 1.4151 1.0945 1.4168 1.4123 1.5159 1.4275 1.4227 1.0992 1.3945 1.0982 1.0932 1.1034 1.1073 1.1039</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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">13 15 16 7 7 10 6 6 11 9 9 10 8 8 11 2 2 6 3 3 7 6 6 14 1 1 7 12 12 17 4 4 8 5 5 9 13 13 14 15 15 19 16 16 18 14 14 14 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">28 29 30 10 12 12 11 13 13 10 15 15 11 16 16 6 8 8 7 9 9 14 21 21 7 17 17 17 20 20 8 18 18 9 19 19 14 22 22 19 23 23 18 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">110.1514 110.0717 105.5532 122.1941 121.1568 116.6488 119.2807 117.4337 123.2855 119.4326 118.508 122.0594 122.1243 120.378 117.4977 119.1724 123.184 117.6433 121.8135 118.8618 119.3246 121.1914 117.604 121.2046 119.5282 119.9937 120.4778 118.1483 120.9724 120.8725 120.1137 119.6456 120.2407 122.5671 117.8036 119.6293 121.5905 119.0608 119.3487 121.2864 119.2381 119.4755 119.9577 118.2848 121.7576 111.2112 110.6609 111.8701 107.1435 108.313 107.443</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">28 28 29 29 30 30 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 15 15 9 9 15 15 9 9 10 10 8 8 16 16 8 8 11 11 6 6 21 21 1 1 7 7 12 12 20 20 12 12 12 17 17 17 4 4 8 8 5 5 9 9 15 15 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">13 13 15 15 16 16 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">7 17 8 18 9 19 11 13 11 13 2 8 2 8 14 21 14 21 3 9 3 9 1 17 1 17 11 16 11 16 2 6 2 6 4 18 4 18 3 7 3 7 5 19 5 19 17 20 17 20 14 22 14 22 13 22 13 22 25 26 27 25 26 27 19 23 19 23 18 24 18 24 16 24 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">179.965 0.1708 -179.9938 0.0059 0.0153 180.0225 -0.1587 179.7488 -179.9541 -0.0467 -179.9708 0.196 -0.1667 180.0002 -0.1753 179.8231 -179.9816 0.0167 -179.8521 0.0177 0.2462 -179.884 -179.7825 0.0107 0.1209 179.9141 -0.0439 179.9722 179.9673 -0.0165 -179.917 -0.091 0.0714 179.8973 -179.9977 0.0025 0.0138 -179.9859 179.9584 0.0847 -0.0574 -179.9311 -179.974 0.0186 0.0414 -179.9659 0.4237 -178.6397 -179.5746 1.3619 -179.9578 0.007 0.25 -179.7852 -0.4619 179.5733 178.6025 -1.3623 -32.9496 86.0149 -154.2121 148.0125 -93.023 26.7501 -179.99 0.0049 0.0097 -179.9954 -180.0134 -0.01 -0.0064 179.997 -0.0077 179.9887 179.9974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.4239"
                                 y3="-2.7042"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.0829"
                                 y3="2.7380"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.1355"
                                 y3="-2.6054"
                                 z3="-0.0028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.6648"
                                 y3="2.8371"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.6965"
                                 y3="-2.6789"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.1541"
                                 y3="0.7583"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.1471"
                                 y3="-0.6381"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3920"
                                 y3="0.7709"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3989"
                                 y3="-0.6255"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.1153"
                                 y3="1.5138"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1296"
                                 y3="-1.3811"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.3709"
                                 y3="1.4505"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3572"
                                 y3="-1.3423"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.5745"
                                 y3="0.7449"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.6020"
                                 y3="1.4752"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6159"
                                 y3="-1.3177"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.5676"
                                 y3="-0.6486"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.8125"
                                 y3="0.7815"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.8195"
                                 y3="-0.6119"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.8703"
                                 y3="1.4837"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.3920"
                                 y3="2.5377"
                                 z3="0.0026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.5104"
                                 y3="-1.1910"
                                 z3="0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.7610"
                                 y3="1.3125"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.7682"
                                 y3="-1.1424"
                                 z3="0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.7832"
                                 y3="2.4336"
                                 z3="-0.5373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.1846"
                                 y3="1.6898"
                                 z3="1.0288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.6563"
                                 y3="0.9056"
                                 z3="-0.4968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.3544"
                                 y3="-2.9866"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.5950"
                                 y3="3.1207"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.8131"
                                 y3="-3.0762"
                                 z3="0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.15749999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,12,17,14,6,15,16,13,7,8,9,10,11,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s12;s4s8;s5s9;s13s14;s15;s16s18;s14;s12;s17;s18;s19;s20;s20;s20;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5897759 0.2769496 0.1886805</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">1.13228 0.85941 0.95364 0.88146 1.12485 1.05472 1.29317 0.29134 0.27150 0.50558 1.13246 0.85918 0.97488 0.85203 1.36598 1.08202 0.94705 0.41338 0.18765 0.33410 1.13239 0.85928 0.96352 0.86659 1.34437 1.08151 0.99453 0.44021 0.18523 0.36592 1.13228 0.85940 0.95365 0.88219 1.12355 1.05347 1.29531 0.28595 0.27147 0.50516 1.13219 0.85954 0.94324 0.87606 1.21049 1.01821 1.26936 0.34336 0.23399 0.50680 1.17431 0.81360 0.75631 0.45021 0.93612 0.92808 0.76836 -0.05366 -0.31680 0.21858 1.17419 0.81369 0.74467 0.46827 0.90473 0.93219 0.83331 -0.01247 -0.18768 0.24292 1.17420 0.81368 0.74567 0.46611 0.91273 0.92722 0.82367 -0.00951 -0.18090 0.23546 1.17417 0.81371 0.74318 0.45614 0.91521 0.92741 0.83127 -0.02622 -0.23502 0.25962 1.17444 0.81357 0.78496 0.33940 0.94356 0.88082 0.71838 0.28017 0.08514 0.17609 1.17444 0.81357 0.78573 0.31919 0.94951 0.87320 0.71625 0.15803 0.07452 0.16446 1.17429 0.81388 0.74774 0.58326 0.91459 0.96582 0.76785 0.16933 0.25688 0.21647 1.17437 0.81375 0.77650 0.29118 0.98424 0.78829 0.79422 -0.07080 0.01458 0.17834 1.17439 0.81392 0.76279 0.34909 0.93199 0.92657 0.73564 -0.16003 -0.29458 0.20037 1.17433 0.81379 0.77276 0.30292 0.97693 0.78742 0.81360 -0.05390 0.02011 0.17893 1.17435 0.81382 0.77295 0.29535 0.97185 0.79774 0.80329 0.03793 0.05297 0.17820 1.17426 0.81396 0.74236 0.57317 0.91707 0.93458 0.81634 0.18735 0.23920 0.27414 1.17430 0.81403 0.74811 0.54357 0.92456 0.93576 0.79209 0.08276 0.15054 0.26779 1.17433 0.81402 0.75365 0.53471 0.94388 0.92964 0.76667 0.15055 0.05741 0.22997 1.17414 0.81428 0.72517 0.72111 0.89429 0.93127 0.93520 0.16881 0.22210 0.23036 0.51298 0.18956 0.51834 0.24774 0.51738 0.25142 0.51321 0.22110 0.51246 0.24914 0.51046 0.24346 0.51394 0.26226 0.49402 0.14582 0.49463 0.14791 0.46843 0.13996</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9562 0.5785 0.0659</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0410</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.5576 -124.9475 -115.5243</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.4780 0.2212 0.0203</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">33.1188 -21.2710 -11.8478 -15.4780 0.2212 0.0203</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.9100 -9.1857 0.8638 14.1333 37.5926 0.7903 -3.4587 -1.5162 -0.4017 0.4634</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3915.7400 -2154.2391 -122.5939 -400.3746 0.8473 -175.9173 -3.1004 4.6744 1.5027 -920.2532 -876.2162 -366.5317 3.3082 -1.8385 -2.8383</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.425343"
                                 y3="-2.779505"
                                 z3="-0.012548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.020074"
                                 y3="2.818479"
                                 z3="-0.010672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.236644"
                                 y3="-2.705694"
                                 z3="0.004636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.686852"
                                 y3="2.899798"
                                 z3="-0.004868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.705931"
                                 y3="-2.708822"
                                 z3="0.012705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.157916"
                                 y3="0.724563"
                                 z3="-0.007163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.135386"
                                 y3="-0.707585"
                                 z3="-0.005048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.403251"
                                 y3="0.822894"
                                 z3="-0.002489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.407558"
                                 y3="-0.617313"
                                 z3="0.001779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.107123"
                                 y3="1.549085"
                                 z3="-0.008223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1587"
                                 y3="-1.406692"
                                 z3="-0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.375439"
                                 y3="1.434756"
                                 z3="-0.012668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.396368"
                                 y3="-1.387562"
                                 z3="-0.009777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.618393"
                                 y3="0.7584"
                                 z3="-0.012595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.651952"
                                 y3="1.505964"
                                 z3="-0.000806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.64952"
                                 y3="-1.340333"
                                 z3="0.007955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.608423"
                                 y3="-0.653886"
                                 z3="-0.016045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.874518"
                                 y3="0.76906"
                                 z3="0.00505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.879543"
                                 y3="-0.625462"
                                 z3="0.009442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.924721"
                                 y3="1.526968"
                                 z3="0.012327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.324796"
                                 y3="2.528119"
                                 z3="-0.017027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.562701"
                                 y3="-1.199366"
                                 z3="-0.023188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.828622"
                                 y3="1.312881"
                                 z3="0.006193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.811126"
                                 y3="-1.197473"
                                 z3="0.014121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.836087"
                                 y3="2.482677"
                                 z3="-0.532042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.215394"
                                 y3="1.76976"
                                 z3="1.052865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.751023"
                                 y3="0.948035"
                                 z3="-0.435545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.363984"
                                 y3="-3.101948"
                                 z3="-0.016282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.627308"
                                 y3="3.216987"
                                 z3="-0.00291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.703452"
                                 y3="-3.032886"
                                 z3="0.011028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.15749999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,12,17,14,6,15,16,13,7,8,9,10,11,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s12;s4s8;s5s9;s13s14;s15;s16s18;s14;s12;s17;s18;s19;s20;s20;s20;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.108804 0.000000 2.663065 5.528438 0.000000 7.641274 2.668024 6.117610 0.000000 5.131822 6.145359 2.469302 5.608680 0.000000 3.726243 2.402532 3.702917 4.417453 5.168930 0.000000 2.440675 3.710560 2.423839 5.255732 4.331395 1.432327 0.000000 5.256949 2.428086 3.716445 2.441550 3.764336 2.563058 2.964296 0.000000 4.400728 3.705393 2.394240 3.742553 2.461768 2.895232 2.544555 1.440221 0.000000 5.014987 1.272377 4.256770 2.911947 4.988388 1.510021 2.576122 1.485710 2.526760 0.000000 2.926097 4.227457 1.301348 4.993739 2.860786 2.505149 1.470861 2.553422 1.477420 2.956238 0.000000 4.214556 2.766438 4.895570 5.270029 6.556691 1.409527 2.475362 3.827921 4.303750 2.485197 3.807340 0.000000 1.392246 4.850771 2.944559 6.649858 5.270644 2.448437 1.432643 4.395825 3.881143 3.858934 2.555158 2.822398 0.000000 3.733649 4.181193 5.182813 6.658961 7.212443 2.460716 2.883486 5.022068 5.210852 3.808500 4.353643 1.415059 2.469516 0.000000 6.644118 2.941016 4.855081 1.394276 4.215154 3.889180 4.386770 1.423321 2.461063 2.545205 3.834041 5.027909 5.818772 6.314762 0.000000 5.275023 4.920371 2.772399 4.240314 1.369660 4.331350 3.837454 2.496567 1.437103 3.848737 2.491717 5.740362 5.046141 6.609980 2.846312 0.000000 2.432683 5.022284 4.358312 7.229058 6.640380 2.811616 2.473644 5.224743 5.016146 4.319540 3.841638 2.425425 1.416826 1.412325 6.622498 6.295525 0.000000 7.230551 4.365445 5.030710 2.439404 3.668967 5.032646 5.223000 2.471865 2.829829 3.847321 4.305952 6.285335 6.631384 7.492940 1.427492 2.439296 7.617062 0.000000 6.662729 5.172682 4.195009 3.721582 2.391185 5.215250 5.015622 2.868780 2.472010 4.354322 3.801984 6.585574 6.322043 7.624605 2.459688 1.422673 7.488063 1.394538 0.000000 4.979279 5.110727 6.674966 7.734404 8.727472 3.851371 4.399158 6.367038 6.685493 5.031935 5.869216 2.551072 3.858438 1.515853 7.576713 8.098800 2.547463 8.831823 9.063555 0.000000 5.308578 2.362787 5.827027 5.025426 7.261862 2.148144 3.447408 4.099553 4.881041 2.621605 4.653039 1.094544 3.916342 2.192104 5.080657 6.301536 3.431160 6.444088 6.959856 2.786176 0.000000 2.658054 6.094675 5.030259 8.328235 7.423797 3.910796 3.462465 6.299409 5.998617 5.418622 4.726007 3.423861 2.174534 2.173632 7.705227 7.213666 1.099202 8.663843 8.461791 2.750494 4.347689 0.000000 8.328744 5.038774 6.102066 2.665634 4.547522 6.015391 6.296968 3.460250 3.928021 4.727425 5.404099 7.205116 7.713179 8.465215 2.185228 3.433370 8.663279 1.098206 2.158225 9.755694 7.255944 9.721584 0.000000 7.407430 6.251613 4.816712 4.615249 2.591530 6.270896 5.966688 3.961789 3.452682 5.447176 4.657150 7.653500 7.210040 8.653493 3.459888 2.166330 8.437132 2.178202 1.093190 10.109861 8.049993 9.373901 2.510427 0.000000 5.811378 4.895600 7.275975 7.552915 9.172265 4.110403 4.914335 6.478013 6.991281 5.057797 6.352782 2.724459 4.604752 2.173876 7.570133 8.422667 3.407556 8.893796 9.269085 1.103437 2.563960 3.727078 9.750114 10.339754 0.000000 5.441995 5.444360 7.131142 8.052409 9.158986 4.321947 4.889058 6.768810 7.118033 5.431740 6.330869 3.051710 4.364035 2.169900 7.941974 8.521819 3.098223 9.204663 9.462754 1.107321 3.174167 3.224843 10.108735 10.507834 1.778779 0.000000 5.013346 6.081500 7.028204 8.671367 9.224620 4.618451 4.922450 7.168461 7.340767 5.904384 6.376442 3.436611 4.109745 2.182421 8.432691 8.717939 2.707927 9.637282 9.768404 1.103869 3.796163 2.488671 10.595147 10.787233 1.789286 1.782553 0.000000 0.992488 6.819336 3.622427 8.522541 6.082702 4.416900 3.271047 6.175039 5.379717 5.803513 3.909406 4.643158 1.968614 3.868724 7.577901 6.266268 2.460235 8.208598 7.655216 4.885036 5.725169 2.248730 9.306450 8.394068 5.798373 5.320182 4.719756 0.000000 8.520128 3.629188 6.824574 0.992507 5.997032 5.395420 6.171347 3.267738 4.430482 3.895334 5.780108 6.261742 7.581992 7.651465 1.969498 4.661046 8.206073 2.460391 3.850739 8.717431 5.991851 9.304882 2.251413 4.570467 8.511654 9.022334 9.658593 9.423762 0.000000 4.136630 6.088736 1.502872 6.013657 1.053557 4.722942 3.669644 3.867473 2.433646 4.852123 2.242966 6.049607 4.417698 6.534252 4.636912 1.939018 5.820343 4.378168 3.245160 8.045182 6.866757 6.528985 5.352794 3.609209 8.572161 8.486535 8.462646 5.067981 6.539291 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5631334 0.2710766 0.1832038</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= 211 211 211 212 212 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9870 NPrTT= 51810 LenC2= 8737 LenP2D= 28854.</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= 220 RedAO= T EigKep= 1.34D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 211 211 211 212 212 MxSgAt= 30 MxSgA2= 30.</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">-952.177362469932</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.289006521134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111644051202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.402361853691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113355332557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.260514653392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.141847200299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.182559778891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.922045125499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.430032265584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247472486693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.472413292404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042381026820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.519923798699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047510506295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.530593484553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010669685853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.531003847230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000410362677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.531166509293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162662063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.531173945390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007436097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.531175226395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001281004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.530969775073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000205451321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.530970253052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000477979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.530970135273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000117780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.530970349220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.530970361561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.530970362373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.530970362469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.530970362483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.530970362463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-952.530970362</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.497558776044e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.224967348635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.824266944585e+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=301063475.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166450 IEndB=      166450 NGot=   939524096 MDV=   643857442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857442 LenY=   643808601</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=  24310 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">7.69616919e-01 2.27593446e-01 2.59309603e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020819112 -0.020066148 -0.000163484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004808477 0.069036785 -0.000011373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008796457 -0.087446100 0.000057565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019797993 0.021899721 -0.000025260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038489845 -0.002660029 0.000036534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006982002 0.004079365 0.000614945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021637773 -0.018189587 -0.000134122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012407326 0.019993639 -0.000006925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014085437 -0.006123190 0.000080371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005455352 -0.042229363 0.000019386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004045155 0.071194096 -0.000304030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005741975 0.007505538 0.000251542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017525322 0.000748278 0.000899891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009589376 0.003909812 -0.002001135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007543957 0.000323341 0.000019103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002081797 -0.014824802 0.000042772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003099210 0.007075314 0.000103932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010449300 -0.020069760 0.000007912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018374954 0.008925761 -0.000053612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006315416 0.002851413 -0.004272217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004369381 0.004336268 -0.000416513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006249210 -0.003826007 -0.000386500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005647040 0.004487352 0.000004260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001610753 -0.005549274 0.000008765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011180 0.005983931 -0.000081602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004744476 0.003268645 0.006047406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005761046 -0.002929771 -0.000262932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015938149 -0.007108524 0.000017600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015832836 0.007505187 0.000000937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035513116 -0.012101890 -0.000093216</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.087446100</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017780019</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">-952.557349421666</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557377747454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028325788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557364935753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012811701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557378709897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013774144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557379266923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000557026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557379336511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557379342350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557379342641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557379342648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557379342635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557379342634</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">-952.557379343</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.481868430610e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.175034201981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.800257372851e+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=301063475.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166450 IEndB=      166450 NGot=   939524096 MDV=   643857442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857442 LenY=   643808601</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=  24310 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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.481868430610D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2893.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-27T13:08:34.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.367952 -0.148721 -0.233549 -0.362425 -0.393237 0.324893 0.086181 0.091669 0.140539 -0.196531 -0.028898 -0.610112 0.255352 0.559850 0.213104 0.101562 -0.672419 -0.433516 -0.354827 -0.816728 0.297457 0.233917 0.231200 0.265688 0.238395 0.246081 0.223796 0.360160 0.357458 0.391612</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <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">19  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">20  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">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>
                        </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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13235 0.85934 0.95664 0.89801 1.11834 1.03106 1.29393 0.30255 0.27393 0.50865 1.13256 0.85911 0.97884 0.86987 1.35608 1.04947 0.95139 0.41809 0.20977 0.34817 1.13248 0.85922 0.96257 0.90196 1.31637 1.03686 1.02786 0.44790 0.21680 0.40213 1.13236 0.85934 0.95691 0.89740 1.11618 1.03106 1.29457 0.29502 0.27644 0.50846 1.13231 0.85940 0.94892 0.89900 1.21164 1.00884 1.23025 0.36071 0.23936 0.49561 1.17437 0.81367 0.75179 0.50281 0.92415 0.91047 0.76152 -0.03157 -0.31453 0.22702 1.17425 0.81376 0.74302 0.49729 0.89480 0.91383 0.82756 -0.06164 -0.21875 0.24310 1.17428 0.81375 0.74321 0.50476 0.90185 0.90537 0.81713 -0.04198 -0.24496 0.23947 1.17423 0.81380 0.73841 0.50535 0.89948 0.90662 0.83011 -0.03972 -0.20886 0.27160 1.17453 0.81363 0.78068 0.39529 0.92607 0.86328 0.70504 0.31103 0.06895 0.18728 1.17453 0.81364 0.78079 0.37480 0.94230 0.84529 0.70904 0.10423 0.05486 0.17838 1.17433 0.81390 0.74748 0.60756 0.90640 0.96519 0.75700 0.15752 0.24591 0.21804 1.17446 0.81379 0.77455 0.34336 0.96583 0.77148 0.78583 -0.03266 0.01238 0.18738 1.17445 0.81396 0.76176 0.38722 0.92167 0.91376 0.72802 -0.15937 -0.27377 0.20196 1.17442 0.81383 0.77007 0.36468 0.95990 0.76958 0.80303 -0.00797 0.02027 0.18849 1.17443 0.81385 0.77141 0.34876 0.95373 0.80122 0.77889 0.04544 0.04340 0.18471 1.17431 0.81401 0.74200 0.57837 0.90816 0.92250 0.80997 0.18304 0.20702 0.27779 1.17435 0.81407 0.74886 0.54337 0.91427 0.92910 0.78373 0.08204 0.12043 0.26655 1.17437 0.81404 0.75497 0.54635 0.93611 0.92459 0.75933 0.14691 0.05149 0.23142 1.17418 0.81431 0.72343 0.73425 0.88360 0.92417 0.92954 0.17082 0.22319 0.23065 0.50799 0.19264 0.51283 0.25959 0.51220 0.26225 0.50962 0.22555 0.50851 0.25166 0.50509 0.24960 0.51002 0.26528 0.48382 0.15582 0.48436 0.15710 0.43284 0.17946</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.374798 -0.173338 -0.304160 -0.367741 -0.386046 0.280303 0.172776 0.187131 0.108966 -0.225796 0.022145 -0.593328 0.203604 0.530350 0.143695 0.084146 -0.617173 -0.376772 -0.339581 -0.808140 0.299368 0.227581 0.225543 0.264827 0.239824 0.245317 0.224699 0.360352 0.358546 0.387698</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">8.30147204e-01 3.97561355e-01 2.76668491e-02</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">2.1100 1.0105 0.0703</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3406</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.6680 -126.5504 -116.7897</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.1418 0.2701 0.2097</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">36.0014 -22.8810 -13.1203 -17.1418 0.2701 0.2097</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.0246 -0.0298 1.6460 19.1173 42.1934 1.3905 -3.0186 -0.6023 -0.2728 0.8694</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3928.6181 -2270.4648 -125.0246 -406.7171 5.8781 -221.6080 -0.8456 8.7842 2.5593 -925.9918 -901.5409 -385.5553 6.5227 -0.6688 -2.6850</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">-952.5573793</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.454E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.152E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">26.766133,-17.0114877,-9.7546453,-12.7444791,0.2007783,0.155901</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H10O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8301472 0.3975614 0.0276668</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.4253426"
                        y3="-2.77950457"
                        z3="-0.0125484">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000050929 -0.000029970 -0.000000823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000094953 0.000007190 -0.000132170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016282 0.000112704 -0.000039518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000051516 0.000009143 -0.000002572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000103261 0.000009678 0.000013696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000030212 -0.000051502 -0.000143604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000133860 -0.000174181 -0.000043480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000022412 0.000126574 -0.000123724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000078484 0.000015173 -0.000041631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000176786 -0.000124590 0.000383149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000162786 0.000066652 0.000149250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000149633 -0.000017633 0.000041545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000049027 0.000204184 0.000009601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000016620 -0.000019017 0.000019479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000075256 -0.000181227 -0.000005592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014556 0.000113731 0.000011924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000070714 0.000026030 -0.000025284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000051721 0.000066978 0.000005000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000048684 -0.000013291 0.000001161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011207 -0.000016300 -0.000075358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000031454 -0.000020274 -0.000005557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000054551 -0.000011856 -0.000014604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000052084 0.000004659 -0.000000393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000037005 -0.000023686 -0.000002478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002371 -0.000031100 0.000019892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000043958 0.000024906 -0.000023606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000043583 0.000016647 0.000066738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000034416 -0.000004651 -0.000001389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000010332 -0.000001367 0.000000138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000068622 -0.000083602 -0.000039789</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.02007408"
                        y3="2.8184792"
                        z3="-0.01067242"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.23664352"
                        y3="-2.70569412"
                        z3="0.00463601"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.68685235"
                        y3="2.89979756"
                        z3="-0.0048684"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.70593082"
                        y3="-2.7088221"
                        z3="0.01270508"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.15791571"
                        y3="0.72456291"
                        z3="-0.00716332"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.13538607"
                        y3="-0.70758547"
                        z3="-0.00504799"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.40325091"
                        y3="0.82289442"
                        z3="-0.00248891"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40755821"
                        y3="-0.61731332"
                        z3="0.0017795"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.10712323"
                        y3="1.54908542"
                        z3="-0.00822321"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.15870031"
                        y3="-1.40669181"
                        z3="-0.00030395"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.37543898"
                        y3="1.434756"
                        z3="-0.01266755"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.39636819"
                        y3="-1.3875625"
                        z3="-0.00977655"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.61839289"
                        y3="0.7584"
                        z3="-0.01259477"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.65195176"
                        y3="1.50596445"
                        z3="-0.00080556"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.64952017"
                        y3="-1.34033257"
                        z3="0.00795515"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.60842299"
                        y3="-0.65388603"
                        z3="-0.01604524"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.87451835"
                        y3="0.76905964"
                        z3="0.00505012"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.87954291"
                        y3="-0.62546227"
                        z3="0.00944197"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.92472116"
                        y3="1.52696799"
                        z3="0.01232672"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.32479579"
                        y3="2.528119"
                        z3="-0.017027"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.56270108"
                        y3="-1.199366"
                        z3="-0.02318822"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.82862199"
                        y3="1.31288096"
                        z3="0.00619328"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.8111259"
                        y3="-1.19747252"
                        z3="0.01412055"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.83608744"
                        y3="2.48267667"
                        z3="-0.53204245"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.21539426"
                        y3="1.76976032"
                        z3="1.05286502"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.75102333"
                        y3="0.94803548"
                        z3="-0.4355451"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.36398433"
                        y3="-3.10194772"
                        z3="-0.01628214"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.62730786"
                        y3="3.21698716"
                        z3="-0.00291042"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.70345247"
                        y3="-3.0328862"
                        z3="0.01102818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.15749999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,12,17,14,6,15,16,13,7,8,9,10,11,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s12;s4s8;s5s9;s13s14;s15;s16s18;s14;s12;s17;s18;s19;s20;s20;s20;s1;s4;s5;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000097560</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H10O5)]</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="2.42534"
                        y3="-2.77951"
                        z3="-0.01255"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.02007"
                        y3="2.81848"
                        z3="-0.01067"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.23664"
                        y3="-2.70569"
                        z3="0.00464"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.68685"
                        y3="2.8998"
                        z3="-0.00487"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.70593"
                        y3="-2.70882"
                        z3="0.01271"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.15792"
                        y3="0.72456"
                        z3="-0.00716"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.13539"
                        y3="-0.70759"
                        z3="-0.00505"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.40325"
                        y3="0.82289"
                        z3="-0.00249"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40756"
                        y3="-0.61731"
                        z3="0.00178"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.10712"
                        y3="1.54909"
                        z3="-0.00822"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1587"
                        y3="-1.40669"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.37544"
                        y3="1.43476"
                        z3="-0.01267"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.39637"
                        y3="-1.38756"
                        z3="-0.00978"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.61839"
                        y3="0.7584"
                        z3="-0.0126"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.65195"
                        y3="1.50596"
                        z3="-0.00081"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.64952"
                        y3="-1.34033"
                        z3="0.00796"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.60842"
                        y3="-0.65389"
                        z3="-0.01605"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.87452"
                        y3="0.76906"
                        z3="0.00505"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.87954"
                        y3="-0.62546"
                        z3="0.00944"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.92472"
                        y3="1.52697"
                        z3="0.01233"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3248"
                        y3="2.52812"
                        z3="-0.01703"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.5627"
                        y3="-1.19937"
                        z3="-0.02319"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.82862"
                        y3="1.31288"
                        z3="0.00619"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.81113"
                        y3="-1.19747"
                        z3="0.01412"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.83609"
                        y3="2.48268"
                        z3="-0.53204"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.21539"
                        y3="1.76976"
                        z3="1.05286"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.75102"
                        y3="0.94804"
                        z3="-0.43555"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.36398"
                        y3="-3.10195"
                        z3="-0.01628"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.62731"
                        y3="3.21699"
                        z3="-0.00291"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.70345"
                        y3="-3.03289"
                        z3="0.01103"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
               </bondArray>
               <formula concise="C 15 H 10 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.15749999999986</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/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,12,17,14,6,15,16,13,7,8,9,10,11,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s12;s4s8;s5s9;s13s14;s15;s16s18;s14;s12;s17;s18;s19;s20;s20;s20;s1;s4;s5;/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-14641.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=000097560-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">000097560</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 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 12.0000000 12.0000000 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="30">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000383 0.000082 0.151798 0.031596</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.308399e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1474.0326103158</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.425343"
                                 y3="-2.779505"
                                 z3="-0.012548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.020074"
                                 y3="2.818479"
                                 z3="-0.010672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.236644"
                                 y3="-2.705694"
                                 z3="0.004636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.686852"
                                 y3="2.899798"
                                 z3="-0.004868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.705931"
                                 y3="-2.708822"
                                 z3="0.012705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.157916"
                                 y3="0.724563"
                                 z3="-0.007163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.135386"
                                 y3="-0.707585"
                                 z3="-0.005048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.403251"
                                 y3="0.822894"
                                 z3="-0.002489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.407558"
                                 y3="-0.617313"
                                 z3="0.001779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.107123"
                                 y3="1.549085"
                                 z3="-0.008223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1587"
                                 y3="-1.406692"
                                 z3="-0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.375439"
                                 y3="1.434756"
                                 z3="-0.012668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.396368"
                                 y3="-1.387562"
                                 z3="-0.009777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.618393"
                                 y3="0.7584"
                                 z3="-0.012595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.651952"
                                 y3="1.505964"
                                 z3="-0.000806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.64952"
                                 y3="-1.340333"
                                 z3="0.007955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.608423"
                                 y3="-0.653886"
                                 z3="-0.016045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.874518"
                                 y3="0.76906"
                                 z3="0.00505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.879543"
                                 y3="-0.625462"
                                 z3="0.009442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.924721"
                                 y3="1.526968"
                                 z3="0.012327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.324796"
                                 y3="2.528119"
                                 z3="-0.017027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.562701"
                                 y3="-1.199366"
                                 z3="-0.023188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.828622"
                                 y3="1.312881"
                                 z3="0.006193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.811126"
                                 y3="-1.197473"
                                 z3="0.014121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.836087"
                                 y3="2.482677"
                                 z3="-0.532042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.215394"
                                 y3="1.76976"
                                 z3="1.052865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.751023"
                                 y3="0.948035"
                                 z3="-0.435545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.363984"
                                 y3="-3.101948"
                                 z3="-0.016282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.627308"
                                 y3="3.216987"
                                 z3="-0.00291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.703452"
                                 y3="-3.032886"
                                 z3="0.011028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.15749999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,12,17,14,6,15,16,13,7,8,9,10,11,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s12;s4s8;s5s9;s13s14;s15;s16s18;s14;s12;s17;s18;s19;s20;s20;s20;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.108805 0.000000 2.663066 5.528438 0.000000 7.641275 2.668024 6.117610 0.000000 5.131823 6.145358 2.469302 5.608680 0.000000 3.726244 2.402531 3.702918 4.417453 5.168930 0.000000 2.440676 3.710559 2.423840 5.255732 4.331395 1.432327 0.000000 5.256949 2.428087 3.716444 2.441550 3.764336 2.563058 2.964296 0.000000 4.400728 3.705392 2.394240 3.742554 2.461768 2.895232 2.544555 1.440220 0.000000 5.014987 1.272378 4.256769 2.911948 4.988388 1.510020 2.576121 1.485710 2.526759 0.000000 2.926097 4.227457 1.301348 4.993739 2.860786 2.505149 1.470861 2.553422 1.477420 2.956238 0.000000 4.214556 2.766437 4.895570 5.270028 6.556692 1.409527 2.475361 3.827921 4.303750 2.485197 3.807340 0.000000 1.392247 4.850770 2.944560 6.649858 5.270644 2.448437 1.432643 4.395825 3.881143 3.858933 2.555157 2.822397 0.000000 3.733650 4.181193 5.182813 6.658961 7.212444 2.460716 2.883486 5.022068 5.210852 3.808500 4.353643 1.415059 2.469515 0.000000 6.644118 2.941016 4.855080 1.394277 4.215153 3.889180 4.386769 1.423321 2.461062 2.545205 3.834041 5.027909 5.818772 6.314762 0.000000 5.275023 4.920371 2.772398 4.240315 1.369659 4.331350 3.837454 2.496567 1.437103 3.848738 2.491717 5.740362 5.046140 6.609980 2.846312 0.000000 2.432683 5.022284 4.358312 7.229058 6.640381 2.811616 2.473644 5.224743 5.016146 4.319540 3.841638 2.425425 1.416826 1.412325 6.622498 6.295525 0.000000 7.230551 4.365444 5.030710 2.439404 3.668967 5.032646 5.222999 2.471865 2.829829 3.847321 4.305953 6.285334 6.631384 7.492939 1.427491 2.439296 7.617062 0.000000 6.662730 5.172682 4.195009 3.721582 2.391185 5.215250 5.015622 2.868780 2.472010 4.354322 3.801985 6.585574 6.322043 7.624605 2.459687 1.422673 7.488063 1.394538 0.000000 4.979279 5.110727 6.674966 7.734404 8.727472 3.851370 4.399158 6.367038 6.685492 5.031935 5.869215 2.551072 3.858438 1.515853 7.576713 8.098800 2.547463 8.831822 9.063555 0.000000 5.308578 2.362787 5.827027 5.025426 7.261863 2.148143 3.447408 4.099553 4.881041 2.621605 4.653039 1.094544 3.916342 2.192104 5.080658 6.301537 3.431159 6.444088 6.959856 2.786176 0.000000 2.658054 6.094675 5.030260 8.328235 7.423797 3.910795 3.462465 6.299408 5.998617 5.418622 4.726006 3.423861 2.174534 2.173632 7.705227 7.213666 1.099202 8.663842 8.461791 2.750494 4.347689 0.000000 8.328744 5.038774 6.102066 2.665634 4.547522 6.015391 6.296968 3.460250 3.928021 4.727426 5.404099 7.205117 7.713179 8.465215 2.185228 3.433371 8.663279 1.098206 2.158225 9.755694 7.255945 9.721584 0.000000 7.407430 6.251613 4.816711 4.615250 2.591529 6.270896 5.966688 3.961789 3.452682 5.447176 4.657150 7.653500 7.210040 8.653493 3.459888 2.166330 8.437132 2.178203 1.093190 10.109861 8.049993 9.373901 2.510427 0.000000 5.811378 4.895599 7.275975 7.552914 9.172265 4.110402 4.914334 6.478012 6.991281 5.057797 6.352782 2.724459 4.604752 2.173876 7.570133 8.422667 3.407556 8.893795 9.269085 1.103437 2.563959 3.727078 9.750114 10.339754 0.000000 5.441994 5.444359 7.131142 8.052408 9.158986 4.321947 4.889058 6.768810 7.118033 5.431739 6.330869 3.051710 4.364035 2.169900 7.941974 8.521818 3.098223 9.204663 9.462753 1.107320 3.174167 3.224842 10.108735 10.507833 1.778779 0.000000 5.013345 6.081500 7.028204 8.671366 9.224619 4.618450 4.922450 7.168461 7.340766 5.904383 6.376441 3.436610 4.109745 2.182420 8.432691 8.717938 2.707926 9.637282 9.768404 1.103869 3.796163 2.488670 10.595147 10.787233 1.789286 1.782553 0.000000 0.992487 6.819335 3.622427 8.522541 6.082701 4.416900 3.271047 6.175039 5.379717 5.803512 3.909405 4.643158 1.968614 3.868724 7.577901 6.266267 2.460235 8.208597 7.655216 4.885037 5.725170 2.248730 9.306450 8.394068 5.798373 5.320182 4.719756 0.000000 8.520129 3.629188 6.824574 0.992507 5.997032 5.395421 6.171347 3.267738 4.430482 3.895334 5.780109 6.261742 7.581991 7.651466 1.969498 4.661046 8.206073 2.460391 3.850739 8.717431 5.991851 9.304882 2.251412 4.570467 8.511654 9.022334 9.658592 9.423762 0.000000 4.136630 6.088736 1.502871 6.013657 1.053558 4.722942 3.669644 3.867472 2.433646 4.852123 2.242965 6.049606 4.417697 6.534251 4.636912 1.939018 5.820343 4.378168 3.245160 8.045182 6.866757 6.528985 5.352794 3.609209 8.572160 8.486534 8.462645 5.067980 6.539291 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H10O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.410929"
                                 y3="2.754422"
                                 z3="-0.009951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.060213"
                                 y3="-2.832253"
                                 z3="-0.006242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.251391"
                                 y3="2.692869"
                                 z3="0.003624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.727342"
                                 y3="-2.901303"
                                 z3="-0.004047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.720646"
                                 y3="2.70736"
                                 z3="0.008278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.127391"
                                 y3="-0.743774"
                                 z3="-0.003055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.111446"
                                 y3="0.688463"
                                 z3="-0.002304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.434205"
                                 y3="-0.830322"
                                 z3="-0.001828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.431894"
                                 y3="0.609893"
                                 z3="0.001093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.141425"
                                 y3="-1.562471"
                                 z3="-0.005095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.179416"
                                 y3="1.393518"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.34164"
                                 y3="-1.459564"
                                 z3="-0.006216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.375548"
                                 y3="1.36263"
                                 z3="-0.005924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.587691"
                                 y3="-0.788931"
                                 z3="-0.005056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.686036"
                                 y3="-1.507641"
                                 z3="-0.001234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.670524"
                                 y3="1.338622"
                                 z3="0.00488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.584222"
                                 y3="0.623382"
                                 z3="-0.009834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.905207"
                                 y3="-0.765117"
                                 z3="0.002247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.903823"
                                 y3="0.629417"
                                 z3="0.005333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.890435"
                                 y3="-1.563474"
                                 z3="0.022387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.285975"
                                 y3="-2.552686"
                                 z3="-0.009627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.541008"
                                 y3="1.164461"
                                 z3="-0.016167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.861803"
                                 y3="-1.304544"
                                 z3="0.002578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.832771"
                                 y3="1.20571"
                                 z3="0.008193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.798155"
                                 y3="-2.519275"
                                 z3="-0.521214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.178554"
                                 y3="-1.806625"
                                 z3="1.063551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.720007"
                                 y3="-0.988767"
                                 z3="-0.424882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.351047"
                                 y3="3.072541"
                                 z3="-0.012688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.669249"
                                 y3="-3.214162"
                                 z3="-0.003093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.716685"
                                 y3="3.026809"
                                 z3="0.007685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.15749999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,12,17,14,6,15,16,13,7,8,9,10,11,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s12;s4s8;s5s9;s13s14;s15;s16s18;s14;s12;s17;s18;s19;s20;s20;s20;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5631334 0.2710766 0.1832038</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= 9870 NPrTT= 51810 LenC2= 8737 LenP2D= 28854.</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= 220 RedAO= T EigKep= 1.34D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 211 211 211 212 212 MxSgAt= 30 MxSgA2= 30.</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">-952.214084413667</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.227188524257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013104110590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.342776861872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.884411662385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.373392880667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.030616018796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.382300451757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008907571090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.459685717415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077385265658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.524816364248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065130646833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.555442339182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030625974934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.556665221425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001222882243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557330975396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000665753971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557424075436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093100040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557465001212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040925776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557510633344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045632132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557542091925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031458581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557550005859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007913934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557550996262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000990403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557381547475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000169448787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557381926577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000379102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557381602470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000324108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557382087754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000485284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557382099441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557382100127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557382100192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557382100243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.557382100198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</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">-952.557382100</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.481868336442e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.175034186509e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.800257360449e+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=301063835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166810 IEndB=      166810 NGot=   939524096 MDV=   643857082</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857082 LenY=   643808241</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=  24310 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523572 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=300906106.</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= 24310 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.13D-14 1.08D-09 XBig12= 1.74D+03 3.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.13D-14 1.08D-09 XBig12= 2.98D+02 2.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.13D-14 1.08D-09 XBig12= 1.28D+00 1.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.13D-14 1.08D-09 XBig12= 1.26D-03 2.60D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.13D-14 1.08D-09 XBig12= 3.01D-07 3.81D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.13D-14 1.08D-09 XBig12= 3.34D-11 5.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.13D-14 1.08D-09 XBig12= 1.52D-14 8.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 461 with 93 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 207.65 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">330.303 2.356 219.770 -0.488 -0.283 72.877</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">713.699 26.022 589.118 -0.518 -0.436 112.062</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">PT2275.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-27T13:18:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.81154 -18.80920 -18.77682 -18.76580 -18.74884 -10.00200 -9.99718 -9.99280 -9.99184 -9.98484 -9.94413 -9.93893 -9.93852 -9.93821 -9.93697 -9.93648 -9.93031 -9.92954 -9.91444 -9.90899 -0.99543 -0.99210 -0.97938 -0.94398 -0.94238 -0.80914 -0.79671 -0.74684 -0.71620 -0.69836 -0.69154 -0.65661 -0.62161 -0.61256 -0.58090 -0.56929 -0.54455 -0.52259 -0.50838 -0.49966 -0.46358 -0.45610 -0.44811 -0.44002 -0.41600 -0.41389 -0.41001 -0.39653 -0.39259 -0.38453 -0.37640 -0.37089 -0.36224 -0.36202 -0.35929 -0.34893 -0.34139 -0.33184 -0.33132 -0.31874 -0.31687 -0.30536 -0.29578 -0.27332 -0.25238 -0.24440 -0.21863 -0.21756 -0.19869 -0.19600</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.13427 -0.08401 -0.06299 -0.03590 -0.00009 0.01311 0.01777 0.01992 0.07306 0.07990 0.08418 0.08900 0.10433 0.12945 0.13195 0.14162 0.14291 0.14715 0.15041 0.15673 0.17314 0.17851 0.18749 0.19622 0.20048 0.20686 0.21855 0.22643 0.22962 0.23202 0.23863 0.24437 0.24825 0.26778 0.26819 0.27716 0.28622 0.29101 0.29521 0.29908 0.30405 0.31792 0.32663 0.33059 0.33862 0.35055 0.35578 0.35663 0.36498 0.37094 0.37369 0.37564 0.37911 0.38260 0.38596 0.39042 0.39536 0.40628 0.40828 0.41796 0.44194 0.45441 0.45618 0.47135 0.47640 0.48702 0.49322 0.49609 0.50732 0.51550 0.53352 0.55073 0.55680 0.56680 0.58410 0.59825 0.59960 0.63200 0.63996 0.65753 0.66906 0.68346 0.70007 0.70628 0.71185 0.72866 0.74332 0.75567 0.76719 0.76818 0.81483 0.81912 0.83287 0.84812 0.85183 0.86974 0.87662 0.89045 0.90177 0.92159 0.93753 0.95699 0.98081 0.99638 1.01042 1.01614 1.03455 1.04413 1.06623 1.07246 1.08255 1.10107 1.13418 1.13841 1.16499 1.17996 1.18109 1.19684 1.21752 1.25479 1.26561 1.29477 1.33021 1.39389 1.42101 1.65078 1.70027 1.73161 1.75009 1.79518 22.21562 22.42865 22.50370 22.54296 22.55784 22.58668 22.60321 22.62574 22.64082 22.69518 22.69959 22.71060 22.73005 22.77538 22.78803 41.50071 41.50324 41.54155 41.55487 41.57540</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.374797 -0.173338 -0.304162 -0.367740 -0.386044 0.280318 0.172760 0.187104 0.109002 -0.225794 0.022161 -0.593332 0.203597 0.530351 0.143685 0.084135 -0.617169 -0.376770 -0.339585 -0.808144 0.299371 0.227582 0.225543 0.264828 0.239824 0.245319 0.224700 0.360352 0.358546 0.387698</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.014445 -0.173338 -0.304162 -0.009194 0.001654 0.280318 0.172760 0.187104 0.109002 -0.225794 0.022161 -0.293962 0.203597 0.530351 0.143685 0.084135 -0.389587 -0.151226 -0.074757 -0.098300</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">-8.28271220e-01 -4.01350000e-01 2.91844746e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.30302888e+02 2.35638800e+00 2.19769570e+02 -4.87980603e-01 -2.83353761e-01 7.28771477e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.8704 -2.7007 -0.0006 0.0006 0.0007 6.9059 37.5967 47.3035 48.6867</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">37.5898 47.2593 48.5984 90.0005 138.1905 154.9704 165.1224 198.1461 212.3314 260.7841 268.5949 302.8793 324.7952 353.6063 366.0108 400.5707 406.8052 428.2158 431.2626 433.4024 444.4386 448.0978 480.7978 489.6257 515.1769 537.8924 561.0061 584.7162 592.6626 651.8788 661.9921 698.5923 725.3022 764.7760 786.7915 814.7112 842.2796 845.6502 863.8459 924.2315 940.9534 946.7084 949.0545 988.6877 1001.5252 1018.9422 1048.7883 1077.1051 1111.8563 1163.3849 1165.1229 1186.5516 1225.9242 1251.5169 1257.6980 1270.8179 1282.5726 1316.6719 1341.6689 1398.0822 1399.9816 1406.9943 1412.4265 1423.8561 1459.0124 1468.6659 1474.4578 1485.8009 1532.1895 1546.7639 1584.6785 1586.7092 1612.0112 1629.7419 2527.4046 2980.3596 3063.2554 3092.8731 3103.6418 3115.8841 3154.2843 3179.5841 3530.1366 3532.0374</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">6.8784 2.5421 1.3249 8.2135 6.0466 7.1064 4.9414 4.8204 4.7736 4.4884 6.7323 4.5545 5.4314 5.6407 9.4086 6.1055 1.1403 7.0712 1.8341 9.6202 2.1549 9.1244 7.1177 5.3737 4.6761 6.9685 3.9282 4.4446 3.7879 5.8374 4.0795 7.2357 5.4636 6.6948 8.7856 1.6315 1.9896 5.6225 3.1390 6.2849 1.3418 3.3038 1.8269 3.5642 1.0616 1.7830 1.5894 2.5881 2.7275 1.3516 1.5185 1.2740 1.9410 2.0216 3.3434 3.0413 3.3463 5.1861 5.0153 1.2659 6.3048 3.3262 8.3578 4.8084 2.2018 1.2684 1.1585 2.7725 6.5283 6.6681 6.2054 2.9089 6.8383 6.9537 1.0734 1.0388 1.0948 1.1001 1.0913 1.0902 1.0918 1.0951 1.0657 1.0656</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0057 0.0033 0.0018 0.0392 0.0680 0.1006 0.0794 0.1115 0.1268 0.1798 0.2862 0.2462 0.3376 0.4156 0.7426 0.5772 0.1112 0.7640 0.2010 1.0647 0.2508 1.0794 0.9694 0.7590 0.7312 1.1879 0.7284 0.8953 0.7839 1.4615 1.0533 2.0806 1.6934 2.3070 3.2044 0.6380 0.8316 2.3690 1.3801 3.1631 0.7000 1.7446 0.9695 2.0527 0.6274 1.0907 1.0301 1.7691 1.9866 1.0778 1.2145 1.0568 1.7187 1.8656 3.1159 2.8938 3.2432 5.2972 5.3191 1.4578 7.2806 3.8796 9.8237 5.7436 2.7615 1.6120 1.4840 3.6062 9.0297 9.3994 9.1812 4.3149 10.4697 10.8818 4.0399 5.4367 6.0529 6.2004 6.1936 6.2361 6.4002 6.5232 7.8245 7.8326</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">10.1690 0.1439 0.3609 0.0854 0.0512 0.5056 3.0691 0.0218 0.7240 0.1630 0.7281 1.3415 10.2877 0.0403 11.5025 18.3809 119.0360 6.7986 65.6097 11.1196 66.7741 5.0463 4.7006 0.6387 10.0407 3.5998 2.3063 12.0055 17.6844 7.1861 1.5034 15.1217 3.3106 1.0070 17.5842 54.1910 28.3847 34.0184 5.2014 32.8945 3.3645 3.2070 5.8649 45.3933 125.9538 1.4134 24.0592 110.1270 137.7139 16.8867 29.4166 11.7484 125.7887 55.3423 14.8783 583.7342 1.0806 408.0054 32.2197 15.7634 33.3689 15.6377 6.6287 209.4468 134.9667 6.0581 14.9713 36.4225 129.3332 158.6756 58.1435 79.8200 23.3295 54.5629 179.7691 22.8074 18.5413 11.0904 24.3031 16.4114 4.0047 4.5729 47.6602 31.8988</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.00 0.00 -0.08 0.00 0.00 0.40 0.00 0.00 0.21 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.19 0.00 0.00 0.12 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 -0.20 0.00 0.00 0.06 0.00 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 -0.24 0.00 0.07 -0.33 0.00 -0.15 -0.23 0.00 0.06 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.28 0.00 0.00 0.13 0.00 0.00 0.19 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 -0.01 -0.15 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.09 -0.09 0.22 -0.58 0.20 -0.47 -0.20 -0.08 0.18 0.25 0.00 0.00 0.21 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                        <array dataType="xsd:double" id="a1.47" size="3">0.000049871 0.000060935 0.000005766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000049847 -0.000020878 0.000001364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000011282 -0.000012963 -0.000076855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000032571 -0.000019248 -0.000005676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000053539 -0.000018124 -0.000014602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000051730 0.000008419 -0.000000540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000036587 -0.000023810 -0.000002739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000001751 -0.000033072 0.000020100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000042761 0.000025001 -0.000023231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000043772 0.000017579 0.000066692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000032407 -0.000007348 -0.000001385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000009045 0.000002039 0.000000217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000071472 -0.000090782 -0.000039867</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.020074"
                        y3="2.818479"
                        z3="-0.010672"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.236644"
                        y3="-2.705694"
                        z3="0.004636"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.686852"
                        y3="2.899798"
                        z3="-0.004868"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.705931"
                        y3="-2.708822"
                        z3="0.012705"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.157916"
                        y3="0.724563"
                        z3="-0.007163"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.135386"
                        y3="-0.707585"
                        z3="-0.005048"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.403251"
                        y3="0.822894"
                        z3="-0.002489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.407558"
                        y3="-0.617313"
                        z3="0.001779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.107123"
                        y3="1.549085"
                        z3="-0.008223"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1587"
                        y3="-1.406692"
                        z3="-0.000304"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.375439"
                        y3="1.434756"
                        z3="-0.012668"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.396368"
                        y3="-1.387562"
                        z3="-0.009777"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.618393"
                        y3="0.7584"
                        z3="-0.012595"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.651952"
                        y3="1.505964"
                        z3="-0.000806"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.64952"
                        y3="-1.340333"
                        z3="0.007955"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.608423"
                        y3="-0.653886"
                        z3="-0.016045"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.874518"
                        y3="0.76906"
                        z3="0.00505"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.879543"
                        y3="-0.625462"
                        z3="0.009442"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.924721"
                        y3="1.526968"
                        z3="0.012327"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.324796"
                        y3="2.528119"
                        z3="-0.017027"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.562701"
                        y3="-1.199366"
                        z3="-0.023188"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.828622"
                        y3="1.312881"
                        z3="0.006193"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.811126"
                        y3="-1.197473"
                        z3="0.014121"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.836087"
                        y3="2.482677"
                        z3="-0.532042"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.215394"
                        y3="1.76976"
                        z3="1.052865"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.751023"
                        y3="0.948035"
                        z3="-0.435545"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.363984"
                        y3="-3.101948"
                        z3="-0.016282"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.627308"
                        y3="3.216987"
                        z3="-0.00291"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.703452"
                        y3="-3.032886"
                        z3="0.011028"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.15749999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,12,17,14,6,15,16,13,7,8,9,10,11,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s12;s4s8;s5s9;s13s14;s15;s16s18;s14;s12;s17;s18;s19;s20;s20;s20;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
