<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000094097</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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="1.1087"
                        y3="-1.3330"
                        z3="0.7039"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.9210"
                        y3="0.9345"
                        z3="-0.6823"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.3171"
                        y3="0.9873"
                        z3="-0.2735"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.0007"
                        y3="-0.9656"
                        z3="0.8456"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.9395"
                        y3="-2.4884"
                        z3="-1.3250"/>
                  <atom elementType="O" id="a6" x3="2.0213" y3="2.1105" z3="1.3394"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1911"
                        y3="-0.4381"
                        z3="0.2429"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.5989"
                        y3="0.7003"
                        z3="-0.4525"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.1148"
                        y3="0.2425"
                        z3="0.0045"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1659"
                        y3="-0.6670"
                        z3="0.4715"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.3500"
                        y3="1.6098"
                        z3="-0.9193"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7068"
                        y3="1.3809"
                        z3="-0.6908"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.5295"
                        y3="0.0050"
                        z3="0.2440"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4180"
                        y3="-2.3565"
                        z3="-0.2062"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5542"
                        y3="1.6801"
                        z3="0.3251"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4323"
                        y3="-3.2856"
                        z3="0.3920"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9998"
                        y3="1.8835"
                        z3="-0.0193"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.4705"
                        y3="-1.5577"
                        z3="1.0159"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.0389"
                        y3="2.4982"
                        z3="-1.4624"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4115"
                        y3="2.1147"
                        z3="-1.0718"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.3469"
                        y3="-2.7337"
                        z3="0.6222"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6713"
                        y3="-4.0738"
                        z3="-0.3274"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.0230"
                        y3="-3.7471"
                        z3="1.2939"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.4983"
                        y3="0.9146"
                        z3="-0.1034"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4848"
                        y3="2.4582"
                        z3="0.7748"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.0811"
                        y3="2.4417"
                        z3="-0.9551"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.2688"
                        y3="0.8181"
                        z3="-0.1062"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
               </bondArray>
               <formula concise="C 11 H 10 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1140999999999</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/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,11,10,15,14,9,8,7,13,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,15.1/rA:27OOOO1O1O1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1;s2s7;;s7s9;s8;s9s11;s3s4s9;s1s5;s2s6;s14;s15;s10;s11;s12;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11386.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=000094097.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">000094097</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 16 16 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="27">15.9949146 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 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="27">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="27">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 4 5 6 7 7 8 9 9 9 10 11 11 12 14 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 14 8 15 13 27 13 14 15 8 10 11 10 12 13 18 12 19 20 16 17 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.3621 1.4041 1.3622 1.4042 1.3613 0.981 1.2353 1.224 1.2239 1.3949 1.395 1.3948 1.3949 1.3949 1.4544 1.0874 1.3948 1.0867 1.0864 1.5 1.4999 1.0927 1.0936 1.0927 1.0929 1.0937 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">7 8 13 1 1 8 2 2 7 10 10 12 7 7 9 8 8 12 9 9 11 3 3 4 1 1 5 2 2 6 14 14 14 21 21 22 15 15 15 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 2 3 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 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">14 15 27 8 10 10 7 11 11 12 13 13 9 18 18 12 19 19 11 20 20 4 9 9 5 16 16 6 17 17 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">114.0749 114.0746 111.8395 120.5274 119.4743 119.9982 120.5403 119.4532 120.0065 120.0014 120.0076 119.991 119.9921 119.269 120.7388 119.9954 120.3682 119.6364 120.0063 122.433 117.5606 122.1014 112.48 125.4186 125.7973 109.9974 124.2053 125.7981 109.9918 124.21 109.7035 109.3829 109.7244 108.6439 110.6682 108.6892 109.6984 109.3868 109.733 108.6309 110.6752 108.6876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">14 14 7 7 15 15 8 8 27 27 1 1 10 10 1 1 8 8 2 2 7 7 12 12 13 13 10 10 13 13 10 10 12 12 8 8 19 19 1 1 1 5 5 5 2 2 2 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">7 7 14 14 8 8 15 15 13 13 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">8 10 5 16 7 11 6 17 4 9 2 11 2 11 9 18 9 18 12 19 12 19 7 18 7 18 11 20 11 20 3 4 3 4 9 20 9 20 21 22 23 21 22 23 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-90.0108 90.0124 -0.1118 179.9984 -90.0166 90.0045 -0.1146 -179.996 -0.0214 -179.9633 0.0454 -179.9758 -179.9779 0.0009 179.9843 0.0454 0.0073 -179.9315 179.9746 0.027 -0.0044 -179.952 -0.012 179.9259 -179.9278 0.0101 0.0085 -179.9995 179.9243 -0.0837 179.8567 -0.0829 -0.0591 -179.9987 -0.0003 -179.9928 179.9477 -0.0447 -60.5009 -179.5766 61.2799 119.6072 0.5315 -118.612 -60.5117 -179.5708 61.2801 119.6046 0.5455 -118.6036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">129</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6720 LenP2D= 22291.</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= 190 RedAO= T EigKep= 4.11D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 129</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="75">0.00367 0.00576 0.00827 0.01366 0.01417 0.01768 0.01792 0.01931 0.02156 0.02156 0.02158 0.02166 0.02198 0.02204 0.02205 0.02265 0.03059 0.04243 0.05106 0.06060 0.07299 0.07392 0.07513 0.07552 0.14466 0.15897 0.16000 0.16001 0.16008 0.16057 0.16092 0.16528 0.16724 0.16890 0.19473 0.22482 0.23177 0.24362 0.24632 0.24888 0.24991 0.25001 0.25007 0.25040 0.25157 0.25210 0.27090 0.29200 0.32384 0.33233 0.34397 0.34456 0.34494 0.34516 0.34534 0.34590 0.35142 0.35213 0.35367 0.38462 0.40446 0.42425 0.42594 0.44972 0.46032 0.46418 0.47001 0.47934 0.49818 0.51782 0.52697 0.53683 0.88920 0.91770 0.93678</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.59102671D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00202701 0.00000356 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000302 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="119">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="119">2.68804 2.70779 2.68094 2.71283 2.65253 1.87937 2.37070 2.34451 2.34264 2.67777 2.64803 2.66132 2.67802 2.68021 2.80964 2.06745 2.66035 2.06696 2.06462 2.85225 2.85186 2.08488 2.07717 2.08651 2.08555 2.07707 2.08581 2.07042 2.08010 1.89829 2.10884 2.07656 2.09671 2.11089 2.07184 2.09904 2.09715 2.05568 2.13035 2.08940 2.10094 2.09285 2.09259 2.07213 2.11846 2.09128 2.08408 2.10782 2.12452 1.96274 2.19592 2.14709 1.89850 2.23748 2.14648 1.89692 2.23966 1.92511 1.91655 1.91508 1.92617 1.86767 1.91268 1.92207 1.91617 1.91850 1.92307 1.86740 1.91613 -1.27415 1.91704 -0.02273 3.13368 -1.22847 1.97020 -0.06973 3.08791 0.00044 3.14091 0.08710 -3.11245 -3.10466 -0.02103 3.10343 -0.03918 0.01108 -3.13153 3.09865 -0.04460 0.01374 -3.12951 0.00592 -3.13466 -3.14059 0.00201 -0.01314 3.13392 3.13359 -0.00253 -3.13484 0.00558 0.00173 -3.14104 0.00327 3.13931 -3.13662 -0.00057 -0.94006 -3.06660 1.11324 2.21734 0.09079 -2.01255 -1.00222 -3.12267 1.05098 2.15653 0.03608 -2.07345</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="119">0.00017 0.00004 0.00003 0.00001 0.00011 -0.00002 -0.00008 -0.00002 -0.00004 0.00000 -0.00006 -0.00004 0.00005 -0.00004 -0.00005 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00008 -0.00008 -0.00003 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00003 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="119">0.00014 -0.00006 0.00006 -0.00008 0.00010 0.00003 -0.00005 0.00002 0.00001 -0.00007 -0.00009 -0.00007 0.00004 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00001 -0.00006 -0.00006 0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00001 -0.00034 -0.00021 -0.00005 -0.00027 0.00020 0.00007 -0.00025 0.00013 0.00011 0.00010 -0.00004 -0.00006 -0.00017 0.00022 -0.00005 -0.00014 0.00002 0.00012 0.00003 -0.00016 0.00014 -0.00008 0.00002 0.00007 -0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00006 0.00013 -0.00002 0.00002 -0.00013 0.00006 -0.00003 0.00012 -0.00005 0.00006 -0.00012 0.00001 -0.00079 -0.00079 -0.00025 0.00032 -0.00071 -0.00063 -0.00049 -0.00053 0.00007 -0.00003 0.00035 0.00027 0.00036 0.00028 -0.00013 -0.00022 -0.00013 -0.00021 -0.00026 -0.00032 -0.00017 -0.00023 -0.00013 -0.00005 -0.00011 -0.00003 0.00024 0.00022 0.00022 0.00019 0.00009 -0.00002 0.00011 0.00001 -0.00009 -0.00006 -0.00003 0.00000 -0.00033 -0.00040 -0.00055 0.00027 0.00021 0.00006 0.00042 0.00029 0.00023 0.00038 0.00025 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="119">0.00030 -0.00010 0.00001 -0.00014 0.00012 -0.00001 -0.00003 0.00005 0.00002 -0.00004 -0.00012 -0.00005 0.00011 -0.00005 -0.00005 -0.00002 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00003 0.00006 -0.00023 -0.00013 -0.00010 -0.00024 0.00016 0.00007 -0.00009 0.00005 0.00006 0.00006 -0.00003 -0.00003 -0.00012 0.00021 -0.00009 -0.00008 0.00000 0.00008 0.00001 -0.00010 0.00010 -0.00002 0.00000 0.00003 0.00009 0.00008 -0.00016 0.00003 0.00007 -0.00011 0.00015 -0.00001 -0.00004 0.00005 -0.00011 -0.00005 0.00016 -0.00002 -0.00008 0.00020 -0.00010 -0.00017 -0.00204 -0.00190 -0.00002 -0.00060 0.00267 0.00245 0.00023 0.00072 -0.00010 0.00008 -0.00030 -0.00007 -0.00044 -0.00021 0.00007 0.00003 0.00021 0.00017 0.00021 0.00025 0.00000 0.00003 -0.00001 0.00003 -0.00007 -0.00003 -0.00021 -0.00011 -0.00014 -0.00005 -0.00011 0.00007 -0.00017 0.00001 0.00021 0.00011 0.00017 0.00007 0.00138 0.00121 0.00131 0.00076 0.00060 0.00070 0.00220 0.00186 0.00213 0.00273 0.00238 0.00266</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="119">0.00044 -0.00016 0.00007 -0.00022 0.00022 0.00002 -0.00008 0.00007 0.00003 -0.00011 -0.00021 -0.00012 0.00015 -0.00009 -0.00010 -0.00004 0.00002 -0.00004 0.00000 -0.00006 -0.00006 0.00003 -0.00007 0.00004 -0.00002 -0.00006 0.00007 -0.00057 -0.00033 -0.00014 -0.00051 0.00035 0.00015 -0.00034 0.00017 0.00017 0.00016 -0.00007 -0.00009 -0.00029 0.00043 -0.00014 -0.00022 0.00002 0.00020 0.00003 -0.00027 0.00023 -0.00011 0.00002 0.00009 0.00007 0.00011 -0.00018 0.00000 0.00010 -0.00011 0.00009 0.00012 -0.00007 0.00007 -0.00024 0.00001 0.00013 0.00011 -0.00013 0.00026 -0.00022 -0.00016 -0.00282 -0.00269 -0.00027 -0.00027 0.00196 0.00181 -0.00026 0.00019 -0.00003 0.00004 0.00005 0.00020 -0.00008 0.00007 -0.00007 -0.00019 0.00009 -0.00003 -0.00005 -0.00007 -0.00017 -0.00020 -0.00014 -0.00002 -0.00018 -0.00006 0.00004 0.00011 0.00007 0.00014 -0.00003 0.00005 -0.00006 0.00002 0.00012 0.00005 0.00015 0.00007 0.00104 0.00081 0.00077 0.00103 0.00080 0.00076 0.00262 0.00214 0.00235 0.00311 0.00263 0.00284</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="119">2.68848 2.70763 2.68101 2.71261 2.65275 1.87939 2.37062 2.34458 2.34267 2.67766 2.64782 2.66120 2.67817 2.68012 2.80954 2.06741 2.66037 2.06692 2.06461 2.85219 2.85179 2.08491 2.07710 2.08654 2.08553 2.07701 2.08588 2.06985 2.07977 1.89814 2.10833 2.07692 2.09686 2.11055 2.07202 2.09921 2.09730 2.05561 2.13026 2.08911 2.10136 2.09271 2.09237 2.07215 2.11866 2.09131 2.08381 2.10805 2.12442 1.96276 2.19601 2.14715 1.89861 2.23731 2.14648 1.89701 2.23955 1.92520 1.91667 1.91502 1.92625 1.86744 1.91268 1.92220 1.91628 1.91837 1.92333 1.86718 1.91597 -1.27697 1.91435 -0.02300 3.13340 -1.22651 1.97201 -0.06999 3.08811 0.00041 3.14096 0.08715 -3.11225 -3.10474 -0.02096 3.10336 -0.03937 0.01116 -3.13157 3.09861 -0.04467 0.01356 -3.12972 0.00578 -3.13468 -3.14077 0.00196 -0.01310 3.13403 3.13367 -0.00239 -3.13487 0.00563 0.00167 -3.14102 0.00339 3.13936 -3.13647 -0.00050 -0.93901 -3.06579 1.11401 2.21837 0.09160 -2.01179 -0.99960 -3.12053 1.05333 2.15964 0.03872 -2.07061</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">0.000170 0.000030 0.008426 0.002027</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.083585e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 4 5 6 7 7 8 9 9 9 10 11 11 12 14 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 14 8 15 13 27 13 14 15 8 10 11 10 12 13 18 12 19 20 16 17 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4224 1.4329 1.4187 1.4356 1.4037 0.9945 1.2545 1.2407 1.2397 1.417 1.4013 1.4083 1.4171 1.4183 1.4868 1.094 1.4078 1.0938 1.0925 1.5093 1.5091 1.1033 1.0992 1.1041 1.1036 1.0991 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">7 8 13 1 1 8 2 2 7 10 10 12 7 7 9 8 8 12 9 9 11 3 3 4 1 1 5 2 2 6 14 14 14 21 21 22 15 15 15 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 2 3 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 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">14 15 27 8 10 10 7 11 11 12 13 13 9 18 18 12 19 19 11 20 20 4 9 9 5 16 16 6 17 17 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">118.6263 119.1809 108.7638 120.8277 118.9782 120.1329 120.9449 118.7078 120.266 120.1576 117.7817 122.0601 119.7136 120.3747 119.9117 119.8968 118.7243 121.3788 119.8215 119.4087 120.769 121.7263 112.4568 125.8168 123.0191 108.7761 128.1984 122.9844 108.6853 128.3228 110.3007 109.8104 109.7262 110.3615 107.0098 109.5882 110.1264 109.7886 109.922 110.1839 106.9939 109.7861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">14 14 7 7 15 15 8 8 27 27 1 1 10 10 1 1 8 8 2 2 7 7 12 12 13 13 10 10 13 13 10 10 12 12 8 8 19 19 1 1 1 5 5 5 2 2 2 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">7 7 14 14 8 8 15 15 13 13 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">8 10 5 16 7 11 6 17 4 9 2 11 2 11 9 18 9 18 12 19 12 19 7 18 7 18 11 20 11 20 3 4 3 4 9 20 9 20 21 22 23 21 22 23 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">-73.0034 109.8382 -1.3023 179.5464 -70.3862 112.8841 -3.9953 176.9243 0.025 179.9612 4.9905 -178.3304 -177.8837 -1.2047 177.8132 -2.2451 0.6346 -179.4237 177.5398 -2.5553 0.7872 -179.308 0.3394 -179.6025 -179.9427 0.1153 -0.7529 179.5605 179.5417 -0.1449 -179.6132 0.3198 0.0989 -179.9681 0.1871 179.8694 -179.7151 -0.0329 -53.8614 -175.7034 63.784 127.0441 5.2021 -115.3105 -57.423 -178.9158 60.2167 123.5601 2.0674</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.1087"
                                 y3="-1.3330"
                                 z3="0.7039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.9210"
                                 y3="0.9345"
                                 z3="-0.6823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.3171"
                                 y3="0.9873"
                                 z3="-0.2735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.0007"
                                 y3="-0.9656"
                                 z3="0.8456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.9395"
                                 y3="-2.4884"
                                 z3="-1.3250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="2.0213" y3="2.1105" z3="1.3394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.1911"
                                 y3="-0.4381"
                                 z3="0.2429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.5989"
                                 y3="0.7003"
                                 z3="-0.4525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.1148"
                                 y3="0.2425"
                                 z3="0.0045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1659"
                                 y3="-0.6670"
                                 z3="0.4715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.3500"
                                 y3="1.6098"
                                 z3="-0.9193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7068"
                                 y3="1.3809"
                                 z3="-0.6908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.5295"
                                 y3="0.0050"
                                 z3="0.2440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.4180"
                                 y3="-2.3565"
                                 z3="-0.2062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.5542"
                                 y3="1.6801"
                                 z3="0.3251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.4323"
                                 y3="-3.2856"
                                 z3="0.3920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.9998"
                                 y3="1.8835"
                                 z3="-0.0193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.4705"
                                 y3="-1.5577"
                                 z3="1.0159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.0389"
                                 y3="2.4982"
                                 z3="-1.4624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.4115"
                                 y3="2.1147"
                                 z3="-1.0718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.3469"
                                 y3="-2.7337"
                                 z3="0.6222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.6713"
                                 y3="-4.0738"
                                 z3="-0.3274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.0230"
                                 y3="-3.7471"
                                 z3="1.2939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.4983"
                                 y3="0.9146"
                                 z3="-0.1034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.4848"
                                 y3="2.4582"
                                 z3="0.7748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.0811"
                                 y3="2.4417"
                                 z3="-0.9551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.2688"
                                 y3="0.8181"
                                 z3="-0.1062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 10 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1140999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,11,10,15,14,9,8,7,13,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,15.1/rA:27OOOO1O1O1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1;s2s7;;s7s9;s8;s9s11;s3s4s9;s1s5;s2s6;s14;s15;s10;s11;s12;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.779017 0.000000 5.981506 6.251704 0.000000 5.124552 6.404014 2.272952 0.000000 2.340943 3.618377 6.388896 5.606782 0.000000 3.618617 2.341006 6.636139 6.780171 5.423947 0.000000 1.362115 2.394281 4.756291 4.267633 2.687405 3.323749 0.000000 2.394048 1.362206 4.927623 5.061285 3.323413 2.687525 1.394932 0.000000 3.655450 4.151896 2.341396 2.392399 4.307451 4.730614 2.416035 2.789731 0.000000 2.381464 3.664015 3.636179 2.874927 3.313249 4.315785 1.395028 2.416155 1.394880 0.000000 3.663694 2.381101 4.067241 4.803662 4.315396 3.312928 2.416070 1.394813 2.416078 2.789953 0.000000 4.151805 3.655171 2.672588 3.623336 4.730391 4.307291 2.789728 2.415834 1.394941 2.416073 1.394817 0.000000 4.849191 5.606242 1.361262 1.235320 5.352641 6.036921 3.746892 4.244083 1.454353 2.467781 3.746715 2.467628 0.000000 1.404101 3.363088 6.639044 5.692380 1.223958 4.765180 2.321041 3.174211 4.390885 3.160732 4.400667 4.895648 5.500647 0.000000 3.363292 1.404178 6.932031 7.087832 4.765132 1.223941 3.174550 2.321178 4.895819 4.401074 3.160356 4.390637 6.310621 4.226981 0.000000 2.379463 4.384609 8.015919 6.853586 2.410823 5.494032 3.626771 4.467878 5.768342 4.450891 5.781491 6.330942 6.811242 1.499958 4.967646 0.000000 4.384900 2.379407 8.368908 8.536593 5.493978 2.410821 4.468196 3.626809 6.331017 5.781902 4.450356 5.767911 7.764564 4.967718 1.499914 5.417178 0.000000 2.607701 4.538416 4.030224 2.604131 3.486275 5.074742 2.147545 3.396642 2.163047 1.087428 3.877316 3.406469 2.697655 3.236517 5.211407 4.313553 6.545050 0.000000 4.548399 2.625818 4.690341 5.746358 5.083535 3.499260 3.403352 2.158502 3.398432 3.876672 1.086736 2.150725 4.616507 5.221945 3.254015 6.557284 4.332608 4.964048 0.000000 5.237514 4.507232 2.353641 3.961089 5.699284 5.046149 3.875403 3.383278 2.179813 3.416306 2.127901 1.086382 2.726186 5.950291 5.176715 7.400564 6.501229 4.327874 2.434927 0.000000 2.641623 4.146155 8.566505 7.560642 3.106016 5.073250 3.920806 4.527564 6.250559 4.965815 5.908408 6.647841 7.411369 2.132881 4.494249 1.092739 4.707052 4.974467 6.571299 7.715944 0.000000 3.319229 5.076610 8.628753 7.453350 2.551045 6.437879 4.437899 5.206008 6.453476 5.193133 6.463893 7.003825 7.443993 2.129453 5.791963 1.093580 6.111404 5.028889 7.198930 8.042793 1.775963 0.000000 2.648004 5.082632 8.066483 6.650013 3.101118 5.857777 3.925550 4.985714 5.890743 4.509151 6.263047 6.644308 6.783126 2.133095 5.538524 1.092672 6.110310 4.132227 7.131086 7.721530 1.797463 1.776412 0.000000 4.146423 2.641590 8.817341 8.756070 5.073241 3.106023 4.527880 3.920856 6.648041 5.908903 4.965381 6.250259 8.086633 4.494320 2.132868 4.706958 1.092860 6.556804 4.994082 7.079786 3.893881 5.317165 5.459945 0.000000 5.077034 3.319318 8.985317 9.150472 6.437947 2.551176 5.206470 4.438096 7.004099 6.464463 5.192788 6.453253 8.398151 5.792146 2.129527 6.111508 1.093664 7.186876 5.046833 7.147508 5.317323 6.868089 6.695944 1.775984 0.000000 5.082893 2.648038 8.550416 8.953642 5.857676 3.101161 4.986036 3.925659 6.644282 6.263403 4.508657 5.890241 8.080630 5.538563 2.133160 6.110252 1.092666 7.120415 4.151499 6.501877 5.460008 6.695766 6.898915 1.797633 1.776457 0.000000 6.779085 7.213783 0.980995 2.386543 7.138726 7.543581 5.613414 5.879090 3.208003 4.401482 5.048021 3.653265 1.951650 7.402795 7.882157 8.740452 9.330036 4.618508 5.658080 3.282944 9.347520 9.328709 8.716173 9.767577 9.929693 9.527714 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6579580 0.3212358 0.2402496</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.76428 -10.04996 -10.04751 -10.03948 -9.98763 -9.98431 -9.93616 -9.92937 -9.92672 -9.92546 -9.91564 -9.91347 -1.06370 -1.05068 -1.03809 -0.98045 -0.97444 -0.94852 -0.81545 -0.74099 -0.72622 -0.70042 -0.68856 -0.63670 -0.61129 -0.57758 -0.56718 -0.53535 -0.48484 -0.46536 -0.46076 -0.45230 -0.44421 -0.43676 -0.42977 -0.42695 -0.41652 -0.41508 -0.40945 -0.38874 -0.37666 -0.37457 -0.36959 -0.36522 -0.35797 -0.35074 -0.34773 -0.33298 -0.32733 -0.29405 -0.28406 -0.28255 -0.25253 -0.25056 -0.24658 -0.23950 -0.23695</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.09441 -0.06202 -0.05660 -0.05618 -0.00168 0.03617 0.05345 0.08559 0.08634 0.09573 0.11343 0.12480 0.12875 0.13114 0.13572 0.14213 0.15255 0.15827 0.16853 0.17103 0.17395 0.18308 0.19187 0.20143 0.21352 0.22022 0.22529 0.23091 0.24041 0.25112 0.25548 0.25624 0.25911 0.27813 0.28584 0.29236 0.30659 0.31189 0.31841 0.32811 0.33908 0.34836 0.35848 0.36120 0.37181 0.37471 0.38566 0.39296 0.40558 0.41965 0.42935 0.44227 0.45895 0.46879 0.47925 0.48066 0.49869 0.52075 0.54328 0.55466 0.55662 0.59692 0.60185 0.62281 0.62597 0.62764 0.64061 0.65460 0.66076 0.66368 0.67105 0.69812 0.70581 0.73090 0.76929 0.79704 0.81144 0.82041 0.82103 0.83062 0.84115 0.85243 0.86414 0.90112 0.91499 0.93649 0.94619 0.96083 0.99076 0.99622 1.01443 1.02969 1.04165 1.06561 1.06685 1.06974 1.08859 1.08899 1.11686 1.12992 1.25560 1.27264 1.28212 1.32138 1.45129 1.57886 1.61856 1.64200 1.72021 1.75113 1.77424 22.27307 22.34729 22.37166 22.46490 22.54852 22.57873 22.60425 22.60929 22.65132 22.70044 22.78291 41.45892 41.49640 41.50882 41.53923 41.54366 41.54682</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="190">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  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">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  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">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="190">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="190">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">1.13228 0.85934 0.94506 0.89682 1.19404 1.08321 1.19199 0.35356 0.23283 0.36750 1.13228 0.85934 0.94506 0.89560 1.05866 1.22521 1.18545 0.19764 0.39497 0.35830 1.13227 0.85947 0.94860 0.87226 1.02948 1.20116 1.25125 0.23101 0.41836 0.48556 1.13249 0.85920 0.97288 0.85111 1.27578 1.08126 1.03509 0.41141 0.28745 0.33624 1.13252 0.85914 0.97968 0.84549 1.11729 1.20993 1.05879 0.35319 0.40211 0.22752 1.13252 0.85913 0.97979 0.84534 1.27042 1.05326 1.06213 0.37189 0.35409 0.25598 1.17427 0.81387 0.76936 0.28112 0.88896 0.85418 0.85529 -0.08167 0.01381 0.13231 1.17431 0.81386 0.77398 0.28527 0.78833 0.93420 0.86406 -0.05561 0.01568 0.13832 1.17426 0.81391 0.75813 0.40727 0.90299 0.90797 0.84533 -0.06328 -0.13870 0.10462 1.17433 0.81390 0.75202 0.57940 0.91577 0.91251 0.80965 0.12455 0.18665 0.20971 1.17433 0.81399 0.75268 0.53680 0.92722 0.89635 0.81785 -0.00093 0.16787 0.21955 1.17436 0.81397 0.75434 0.56873 0.94337 0.89383 0.79047 0.06934 0.13220 0.17917 1.17453 0.81384 0.80798 0.17555 0.91920 0.80362 0.76713 0.14445 0.12354 0.15546 1.17465 0.81401 0.81346 0.22172 0.81531 0.79867 0.82939 0.10987 0.10447 0.08214 1.17465 0.81401 0.81345 0.22136 0.90571 0.73899 0.79876 0.07528 0.13032 0.09265 1.17413 0.81430 0.72889 0.70617 0.90369 0.91378 0.94745 0.17550 0.17934 0.20884 1.17413 0.81430 0.72888 0.70644 0.86168 0.94744 0.95572 0.13899 0.20999 0.21406 0.50913 0.20204 0.51475 0.23183 0.51384 0.20427 0.50714 0.24561 0.50748 0.24026 0.50668 0.24007 0.50694 0.24410 0.50738 0.23997 0.50687 0.24211 0.47556 0.13400</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3037 1.1880 -0.8500</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7278</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.6123 -92.1679 -106.0322</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.2942 3.0001 -10.7925</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.6585 -0.8971 -14.7614 -9.2942 3.0001 -10.7925</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.7622 -11.9776 -0.1192 25.0365 43.5170 -18.2962 -11.9721 5.9213 -2.5626 -18.3132</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2821.0192 -1618.7328 -385.1830 -139.7348 83.4421 -42.3993 -69.6648 -10.6230 -5.0106 -830.9095 -704.4360 -369.9157 30.3631 -1.9034 -4.8090</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.989528"
                                 y3="-1.304699"
                                 z3="0.715122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.819039"
                                 y3="1.051364"
                                 z3="-0.713345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.580431"
                                 y3="0.996438"
                                 z3="-0.282972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.168085"
                                 y3="-1.011204"
                                 z3="0.810383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.534204"
                                 y3="-2.069079"
                                 z3="-1.441024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.309401"
                                 y3="1.473016"
                                 z3="1.548753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.033928"
                                 y3="-0.379904"
                                 z3="0.2102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4474"
                                 y3="0.805195"
                                 z3="-0.447462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.291893"
                                 y3="0.307828"
                                 z3="-0.030736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.32868"
                                 y3="-0.626536"
                                 z3="0.424776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.508188"
                                 y3="1.729674"
                                 z3="-0.911716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.87924"
                                 y3="1.484082"
                                 z3="-0.707295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.725366"
                                 y3="0.00384"
                                 z3="0.220888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.716221"
                                 y3="-2.117404"
                                 z3="-0.214737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.701413"
                                 y3="1.348746"
                                 z3="0.379279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.668753"
                                 y3="-3.001052"
                                 z3="0.553358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.10442"
                                 y3="1.492698"
                                 z3="-0.157699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.651821"
                                 y3="-1.535709"
                                 z3="0.940452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.161457"
                                 y3="2.630556"
                                 z3="-1.426073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.632587"
                                 y3="2.192607"
                                 z3="-1.059606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.304446"
                                 y3="-2.39179"
                                 z3="1.218115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.289696"
                                 y3="-3.577031"
                                 z3="-0.147285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.098101"
                                 y3="-3.693065"
                                 z3="1.197237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.40573"
                                 y3="0.571068"
                                 z3="-0.684766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.799214"
                                 y3="1.701823"
                                 z3="0.667911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.142576"
                                 y3="2.313155"
                                 z3="-0.895052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.520625"
                                 y3="0.738784"
                                 z3="-0.086205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 10 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1140999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,11,10,15,14,9,8,7,13,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,15.1/rA:27OOOO1O1O1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1;s2s7;;s7s9;s8;s9s11;s3s4s9;s1s5;s2s6;s14;s15;s10;s11;s12;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.877437 0.000000 6.108672 6.414161 0.000000 5.166835 6.513186 2.322947 0.000000 2.351577 3.216802 6.937381 6.221257 0.000000 3.186331 2.352729 7.145077 6.976701 4.699589 0.000000 1.422450 2.467405 4.840439 4.291349 2.798335 3.225339 0.000000 2.469242 1.418692 5.034155 5.117047 3.229515 2.810321 1.417017 0.000000 3.731525 4.233033 2.403167 2.442831 4.719918 5.002435 2.437309 2.815095 0.000000 2.432755 3.744170 3.702544 2.891173 3.709212 4.348226 1.401275 2.442358 1.417147 0.000000 3.754621 2.432168 4.185226 4.885988 4.345349 3.749478 2.450083 1.408311 2.445276 2.830396 0.000000 4.246222 3.723513 2.777459 3.710608 4.981458 4.757582 2.824262 2.437551 1.418304 2.457520 1.407795 0.000000 4.918005 5.719312 1.403660 1.254520 5.892540 6.351386 3.778845 4.301260 1.486798 2.486573 3.822503 2.541814 0.000000 1.432902 3.209404 7.024849 6.074505 1.240664 4.043869 2.455522 3.194629 4.688346 3.450086 4.498198 5.112794 5.856648 0.000000 3.175549 1.435565 7.320380 7.276346 4.044429 1.239672 3.183127 2.461610 5.117102 4.488370 3.480419 4.709707 6.567903 3.652075 0.000000 2.392400 4.329968 8.320460 7.125160 2.476557 4.597524 3.732355 4.519244 5.991483 4.651273 5.883805 6.510754 7.072812 1.509344 4.353402 0.000000 4.276657 2.393008 8.699920 8.697186 4.575936 2.476784 4.495653 3.732348 6.506371 5.860803 4.679835 6.008853 7.979071 4.328924 1.509137 4.770799 0.000000 2.660990 4.634098 4.060208 2.573637 4.013312 5.011360 2.170462 3.436984 2.179800 1.094046 3.924430 3.447597 2.680965 3.607844 5.252204 4.578694 6.596324 0.000000 4.625550 2.631386 4.848129 5.858090 4.996205 4.036660 3.431973 2.158780 3.446852 3.923863 1.093789 2.186738 4.723724 5.247488 3.619166 6.606303 4.593604 5.017907 0.000000 5.338589 4.608612 2.414141 4.014850 5.972403 5.634234 3.916699 3.433067 2.174175 3.442547 2.179277 1.092549 2.761256 6.180788 5.588744 7.594732 6.833050 4.343095 2.536254 0.000000 2.606456 4.218090 8.712327 7.609926 3.210750 4.004517 3.969869 4.599736 6.337711 5.021092 6.004900 6.752791 7.493448 2.156573 3.880580 1.103271 4.197864 5.037316 6.650426 7.839201 0.000000 3.346342 4.889304 9.103512 7.944752 2.651307 5.416687 4.577055 5.231889 6.801460 5.510179 6.570342 7.255782 7.884750 2.147297 4.988649 1.099192 5.134787 5.456075 7.216640 8.318322 1.808129 0.000000 2.676875 5.122286 8.293688 6.826941 3.148926 5.182336 4.026424 5.065984 6.065239 4.662953 6.375463 6.800687 6.966573 2.149933 5.143238 1.104132 5.723051 4.333826 7.209407 7.881237 1.774548 1.800306 0.000000 4.141090 2.631059 9.005192 8.845867 3.973407 3.193230 4.562671 3.972343 6.734628 5.962282 5.053758 6.350981 8.201017 3.831745 2.154454 4.160538 1.103626 6.616175 5.064605 7.232414 3.689486 4.329104 5.200954 0.000000 4.853361 3.348493 9.454073 9.369806 5.415496 2.650926 5.220253 4.581079 7.260519 6.559837 5.537555 6.822049 8.703531 4.987024 2.146798 5.164206 1.099137 7.223002 5.464025 7.645708 4.392576 5.550630 6.056486 1.806425 0.000000 5.061940 2.650275 8.843033 9.111913 5.128905 3.168367 5.035388 4.016044 6.794908 6.349675 4.687252 6.081520 8.275432 5.097046 2.151965 5.701828 1.103764 7.194294 4.348267 6.778233 5.225365 5.998404 6.680736 1.774356 1.802152 0.000000 6.870228 7.373037 0.994518 2.386565 7.712992 8.032526 5.673833 5.979317 3.257837 4.438197 5.175698 3.768409 1.964027 7.781148 8.257762 9.025593 9.654791 4.603801 5.839069 3.376666 9.454291 9.810797 8.906935 9.945799 10.392074 9.823967 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7698684 0.2839756 0.2331912</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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6693 LenP2D= 22145.</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= 190 RedAO= T EigKep= 4.78D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27.</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">-875.032716412611</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.780696725581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.252019687030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.296167874158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.515471148577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.337562254971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041394380813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.457148836525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119586581554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.463890724209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006741887683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.464268100431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000377376222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.464418168154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150067723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.464431917808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013749654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.464434201779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002283971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.464407226436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026975343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.464407302716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.464407331190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.464407434987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.464407446548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.464407446743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.464407446759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.464407446763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-875.464407447</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.727118370317e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.441937283362e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.498264570148e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   939524096 MDV=   774765328</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765328 LenY=   774728787</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=  18145 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">9.06344515e-01 4.67408774e-01 -3.34403466e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 8 8 8 8 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">0.022816175 -0.017237048 0.013180600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029602995 0.001283821 -0.007273411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008687134 0.025363769 -0.014276039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012485484 -0.026198387 0.016220807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017638165 0.006787701 -0.023996778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022568759 0.005163861 0.019588945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032930361 0.020788911 -0.003327912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033999414 -0.000851824 -0.003933862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000797195 0.004108243 -0.001756713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003897176 -0.008188796 0.004574356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002977844 0.004695511 -0.002776531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006514849 0.015928371 -0.010621931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004449252 -0.003951350 0.002266566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025572453 -0.023524157 0.012495630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036227017 0.005408000 -0.005783784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529014 -0.002431138 -0.002863884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001291980 0.001822139 0.003053168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003160014 -0.003591797 0.002102513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004367304 0.003455093 -0.002073608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006920668 -0.000869650 0.000940410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005146143 0.002285208 0.006377963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000150917 -0.002554416 -0.003254387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001132530 -0.000839242 0.008382233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004157170 -0.004933284 -0.005385595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000877350 0.002206363 0.003343266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003019745 -0.000381770 -0.008000582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009181423 -0.003744133 0.002798559</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036227017</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012384195</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483074360855</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483179120168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104759313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483177325137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001795031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483179983095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002657958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483124763161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055219934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483124900647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483124985373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483125054384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483125088162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483125088628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483125088685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483125088703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-875.483125089</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.715924978740e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.412000315173e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.484116613286e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   939524096 MDV=   774765328</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765328 LenY=   774728787</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="190">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-18.828567 -18.825880 -18.817572 -18.783774 -18.781154 -18.772074 -10.052984 -10.050272 -10.046022 -9.995831 -9.991795 -9.945601 -9.935435 -9.934580 -9.934084 -9.924063 -9.921848 -1.035337 -1.023998 -1.022700 -0.963456 -0.956499 -0.942004 -0.810025 -0.733680 -0.722592 -0.698931 -0.688202 -0.626495 -0.600894 -0.567068 -0.561725 -0.524319 -0.478270 -0.459620 -0.456638 -0.446565 -0.435331 -0.427128 -0.424843 -0.421033 -0.414835 -0.410390 -0.406881 -0.392352 -0.379004 -0.378100 -0.369756 -0.357757 -0.355934 -0.348323 -0.345109 -0.330583 -0.326038 -0.295533 -0.283076 -0.278436 -0.256803 -0.251275 -0.243895 -0.241697 -0.235647 -0.101248 -0.068118 -0.065971 -0.056816 -0.010480 0.024431 0.039528 0.074562 0.076765 0.084407 0.104255 0.112156 0.121946 0.125807 0.127752 0.136990 0.141645 0.149785 0.156283 0.159293 0.161665 0.169201 0.175127 0.186543 0.207353 0.214542 0.220284 0.223250 0.230926 0.248410 0.250556 0.255859 0.261991 0.268087 0.277252 0.284598 0.294022 0.310496 0.315938 0.323491 0.341668 0.347545 0.348763 0.355739 0.362266 0.371376 0.377993 0.385919 0.394423 0.414238 0.417719 0.431085 0.439042 0.461176 0.464212 0.475618 0.488112 0.497591 0.516415 0.524093 0.549560 0.582654 0.594436 0.601011 0.619667 0.620938 0.626800 0.642218 0.648622 0.660988 0.670844 0.687212 0.703339 0.761356 0.775675 0.787606 0.803747 0.822564 0.823488 0.836478 0.844274 0.869516 0.879988 0.885092 0.899868 0.909302 0.933351 0.943470 0.963053 0.999899 1.011572 1.021441 1.032531 1.042742 1.053683 1.067902 1.077226 1.098372 1.114048 1.128307 1.232492 1.272299 1.288295 1.323162 1.431456 1.571683 1.642190 1.647479 1.708900 1.718056 1.779109 22.253388 22.348803 22.354992 22.452435 22.542154 22.568725 22.593346 22.596933 22.624189 22.690133 22.756460 41.452609 41.504054 41.510729 41.520519 41.534483 41.540404</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">29.114988 29.115033 29.116207 29.116584 29.116633 29.117154 15.958380 15.958346 15.956783 15.955681 15.955266 15.953944 15.953002 15.953955 15.954681 15.954787 15.954791 2.451117 2.551765 2.507040 2.790121 2.841285 2.847471 1.604686 1.715866 1.659857 1.599431 1.618088 1.798836 1.742738 1.710691 1.800321 1.836461 1.456323 1.647427 1.588719 1.577400 1.980719 1.646219 1.415869 2.045964 1.685611 1.532070 1.526247 1.584562 1.571748 1.265444 1.697744 1.625019 1.685949 1.605745 2.258472 1.872319 1.785861 2.287021 2.337083 2.381727 1.991924 2.140062 1.888032 2.465821 1.967159 1.888652 1.976780 2.224227 1.851919 2.134976 2.084187 1.875094 1.509909 2.222217 1.734428 1.584173 1.855760 1.049510 1.260127 1.512410 1.555473 1.933998 1.643535 1.224923 1.487459 1.121122 2.372153 2.258409 1.324999 1.818503 1.474004 1.567235 1.493072 1.231239 1.490253 1.443990 1.525900 1.591893 1.886422 1.234253 1.458889 1.341679 1.758514 1.683758 1.572577 2.138258 2.054085 2.206957 2.276170 2.231816 1.653265 1.685171 2.294797 1.773770 1.852104 1.751360 1.645403 2.524484 2.262707 2.381832 2.202314 2.403152 2.658745 2.375085 2.476083 2.269219 2.507595 2.364841 3.406592 2.595517 2.540541 2.552601 2.432125 2.580042 2.137541 2.345700 2.536149 2.540296 2.570339 2.531995 2.607724 2.536155 2.761444 2.828856 2.892390 2.778857 2.921629 2.850370 2.861049 2.838365 2.812040 2.809494 2.864722 2.918998 2.838185 2.796361 2.776297 2.651710 2.892464 2.705524 2.675799 2.732010 2.801054 2.877015 2.965044 2.768423 2.868779 2.832361 2.818669 2.947753 4.839637 5.104200 5.151692 5.257403 5.303146 5.441917 57.407045 57.406780 57.405002 57.406091 57.404546 57.405665 57.388435 57.386994 57.390268 57.399443 57.384008 105.853654 105.843770 105.844505 105.846319 105.841865 105.840881</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.715924978740D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2699.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T12:37:50.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O 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="27">-0.256625 -0.252501 -0.429422 -0.242919 -0.185655 -0.184569 0.298493 0.267606 0.287498 -0.478484 -0.305712 -0.319780 0.114693 0.236314 0.234824 -0.752111 -0.751629 0.288832 0.253429 0.281890 0.247248 0.252259 0.253249 0.248963 0.252649 0.251021 0.390438</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.77207 -10.05298 -10.05027 -10.04602 -9.99583 -9.99179 -9.94560 -9.93544 -9.93458 -9.93408 -9.92406 -9.92185 -1.03534 -1.02400 -1.02270 -0.96346 -0.95650 -0.94200 -0.81002 -0.73368 -0.72259 -0.69893 -0.68820 -0.62650 -0.60089 -0.56707 -0.56173 -0.52432 -0.47827 -0.45962 -0.45664 -0.44657 -0.43533 -0.42713 -0.42484 -0.42103 -0.41484 -0.41039 -0.40688 -0.39235 -0.37900 -0.37810 -0.36976 -0.35776 -0.35593 -0.34832 -0.34511 -0.33058 -0.32604 -0.29553 -0.28308 -0.27844 -0.25680 -0.25128 -0.24389 -0.24170 -0.23565</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.10125 -0.06812 -0.06597 -0.05682 -0.01048 0.02443 0.03953 0.07456 0.07676 0.08441 0.10426 0.11216 0.12195 0.12581 0.12775 0.13699 0.14165 0.14979 0.15628 0.15929 0.16167 0.16920 0.17513 0.18654 0.20735 0.21454 0.22028 0.22325 0.23093 0.24841 0.25056 0.25586 0.26199 0.26809 0.27725 0.28460 0.29402 0.31050 0.31594 0.32349 0.34167 0.34755 0.34876 0.35574 0.36227 0.37138 0.37799 0.38592 0.39442 0.41424 0.41772 0.43109 0.43904 0.46118 0.46421 0.47562 0.48811 0.49759 0.51641 0.52409 0.54956 0.58265 0.59444 0.60101 0.61967 0.62094 0.62680 0.64222 0.64862 0.66099 0.67084 0.68721 0.70334 0.76136 0.77568 0.78761 0.80375 0.82256 0.82349 0.83648 0.84427 0.86952 0.87999 0.88509 0.89987 0.90930 0.93335 0.94347 0.96305 0.99990 1.01157 1.02144 1.03253 1.04274 1.05368 1.06790 1.07723 1.09837 1.11405 1.12831 1.23249 1.27230 1.28830 1.32316 1.43146 1.57168 1.64219 1.64748 1.70890 1.71806 1.77911 22.25339 22.34880 22.35499 22.45243 22.54215 22.56873 22.59335 22.59693 22.62419 22.69013 22.75646 41.45261 41.50405 41.51073 41.52052 41.53448 41.54040</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="190">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="190">-18.82857 -18.82588 -18.81757 -18.78377 -18.78115 -18.77207 -10.05298 -10.05027 -10.04602 -9.99583 -9.99179 -9.94560 -9.93544 -9.93458 -9.93408 -9.92406 -9.92185 -1.03534 -1.02400 -1.02270 -0.96346 -0.95650 -0.94200 -0.81002 -0.73368 -0.72259 -0.69893 -0.68820 -0.62650 -0.60089 -0.56707 -0.56173 -0.52432 -0.47827 -0.45962 -0.45664 -0.44657 -0.43533 -0.42713 -0.42484 -0.42103 -0.41484 -0.41039 -0.40688 -0.39235 -0.37900 -0.37810 -0.36976 -0.35776 -0.35593 -0.34832 -0.34511 -0.33058 -0.32604 -0.29553 -0.28308 -0.27844 -0.25680 -0.25128 -0.24389 -0.24170 -0.23565 -0.10125 -0.06812 -0.06597 -0.05682 -0.01048 0.02443 0.03953 0.07456 0.07676 0.08441 0.10426 0.11216 0.12195 0.12581 0.12775 0.13699 0.14165 0.14979 0.15628 0.15929 0.16167 0.16920 0.17513 0.18654 0.20735 0.21454 0.22028 0.22325 0.23093 0.24841 0.25056 0.25586 0.26199 0.26809 0.27725 0.28460 0.29402 0.31050 0.31594 0.32349 0.34167 0.34755 0.34876 0.35574 0.36227 0.37138 0.37799 0.38592 0.39442 0.41424 0.41772 0.43109 0.43904 0.46118 0.46421 0.47562 0.48811 0.49759 0.51641 0.52409 0.54956 0.58265 0.59444 0.60101 0.61967 0.62094 0.62680 0.64222 0.64862 0.66099 0.67084 0.68721 0.70334 0.76136 0.77568 0.78761 0.80375 0.82256 0.82349 0.83648 0.84427 0.86952 0.87999 0.88509 0.89987 0.90930 0.93335 0.94347 0.96305 0.99990 1.01157 1.02144 1.03253 1.04274 1.05368 1.06790 1.07723 1.09837 1.11405 1.12831 1.23249 1.27230 1.28830 1.32316 1.43146 1.57168 1.64219 1.64748 1.70890 1.71806 1.77911 22.25339 22.34880 22.35499 22.45243 22.54215 22.56873 22.59335 22.59693 22.62419 22.69013 22.75646 41.45261 41.50405 41.51073 41.52052 41.53448 41.54040</array>
                        <matrix cols="190"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">1.13237 0.85929 0.94716 0.91289 1.13194 1.11670 1.17925 0.31833 0.31737 0.37482 1.13236 0.85930 0.94656 0.91144 1.00215 1.26188 1.16567 0.19137 0.46170 0.35453 1.13236 0.85939 0.95246 0.89232 1.01083 1.18804 1.24756 0.23487 0.42795 0.49404 1.13254 0.85915 0.97625 0.85835 1.27401 1.06752 1.03109 0.41912 0.28384 0.34394 1.13256 0.85911 0.98128 0.85299 1.15407 1.15673 1.06051 0.39156 0.39209 0.20955 1.13256 0.85911 0.98162 0.85324 1.28543 1.01197 1.07351 0.39560 0.36423 0.22873 1.17438 0.81391 0.76776 0.31818 0.87228 0.83170 0.84580 -0.09531 -0.00589 0.15042 1.17442 0.81392 0.77230 0.32519 0.76718 0.91513 0.85331 -0.06030 -0.00975 0.15588 1.17433 0.81398 0.75519 0.44013 0.88426 0.89975 0.83480 -0.07359 -0.14315 0.12379 1.17436 0.81393 0.75193 0.59915 0.90733 0.91359 0.79984 0.12626 0.19166 0.21246 1.17436 0.81404 0.75242 0.55583 0.91634 0.89668 0.81246 0.00804 0.17362 0.22343 1.17439 0.81402 0.75458 0.57346 0.93679 0.88851 0.78174 0.08313 0.12413 0.18670 1.17463 0.81387 0.80685 0.23207 0.89738 0.79414 0.75072 0.13787 0.11820 0.15959 1.17474 0.81400 0.81496 0.24557 0.78677 0.77585 0.84611 0.12143 0.11630 0.05956 1.17474 0.81400 0.81517 0.24556 0.87567 0.71416 0.81785 0.08006 0.15111 0.06602 1.17416 0.81433 0.72744 0.71518 0.90411 0.91130 0.93284 0.18233 0.18324 0.19673 1.17416 0.81433 0.72751 0.71499 0.85899 0.94198 0.94735 0.13890 0.21412 0.20788 0.50470 0.20357 0.51002 0.23355 0.51031 0.20970 0.50211 0.24285 0.50490 0.24662 0.50132 0.23957 0.50176 0.24213 0.50482 0.24573 0.50165 0.24118 0.47157 0.14080</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O 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="27">-0.290123 -0.286963 -0.439816 -0.245818 -0.190451 -0.185980 0.326770 0.292716 0.290499 -0.490506 -0.327212 -0.317447 0.114679 0.244728 0.245664 -0.741664 -0.740215 0.291729 0.256423 0.279994 0.255041 0.248482 0.259109 0.256108 0.249445 0.257177 0.387630</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">8.35017009e-01 4.44696995e-01 -3.05343404e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1224 1.1303 -0.7761</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5268</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.1174 -89.8701 -108.3623</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4136 3.1934 -9.2502</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.9992 1.2465 -17.2457 -8.4136 3.1934 -9.2502</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.6089 -10.1991 0.0364 26.6683 36.1607 -16.8278 -16.7290 4.4301 -0.2520 -22.3463</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3158.2288 -1302.4426 -435.4886 -59.0847 53.6314 49.2740 -13.9777 -18.6340 28.8198 -878.8553 -799.1702 -318.9112 26.4746 12.7225 23.6784</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">-875.4831251</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.118E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.482E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.8949964,0.9267376,-12.8217341,-6.2553284,2.3741938,-6.8772958</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H10O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.835017 0.444697 -0.3053434</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.98952831"
                        y3="-1.3046994"
                        z3="0.71512181">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000162131 -0.000055999 0.000121128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000035568 0.000023148 -0.000037214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000085171 0.000097016 -0.000030584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000020200 0.000076098 -0.000017555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000028155 -0.000024048 0.000019395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000025322 0.000030711 -0.000037759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000197026 0.000107595 -0.000079096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000055540 0.000015185 0.000011376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000054552 0.000081346 -0.000012308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000115376 -0.000071492 0.000029521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000066876 -0.000002056 -0.000015202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000042188 -0.000046054 0.000021826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000085912 -0.000176945 0.000033290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000087874 -0.000033685 -0.000052071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000032428 -0.000050456 0.000054877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000029959 0.000036155 -0.000038935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003444 -0.000039687 0.000032766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000020801 0.000016858 -0.000000691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008090 -0.000011144 0.000000462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005078 -0.000008690 -0.000000299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007323 -0.000009065 0.000015042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003690 0.000008350 0.000012040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003103 -0.000009701 -0.000000483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005721 0.000019754 -0.000022313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008669 0.000006663 -0.000015736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009138 0.000028280 0.000003086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000027413 -0.000008134 0.000005440</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.81903915"
                        y3="1.05136417"
                        z3="-0.71334525"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.58043108"
                        y3="0.99643818"
                        z3="-0.28297207"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.16808466"
                        y3="-1.01120403"
                        z3="0.81038349"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.53420443"
                        y3="-2.0690795"
                        z3="-1.44102417"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.30940052"
                        y3="1.47301583"
                        z3="1.54875311"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03392839"
                        y3="-0.37990442"
                        z3="0.21019987"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.44739964"
                        y3="0.80519494"
                        z3="-0.4474616"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2918934"
                        y3="0.30782826"
                        z3="-0.03073611"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.32868034"
                        y3="-0.62653562"
                        z3="0.42477582"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.50818788"
                        y3="1.72967361"
                        z3="-0.91171643"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.87924"
                        y3="1.4840821"
                        z3="-0.7072948"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.72536606"
                        y3="0.00384032"
                        z3="0.22088808"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.71622133"
                        y3="-2.11740416"
                        z3="-0.21473677"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.70141343"
                        y3="1.3487456"
                        z3="0.37927908"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.66875334"
                        y3="-3.00105182"
                        z3="0.55335788"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.10442019"
                        y3="1.49269786"
                        z3="-0.15769874"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.65182117"
                        y3="-1.53570894"
                        z3="0.94045169"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.16145651"
                        y3="2.63055595"
                        z3="-1.42607326"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.63258695"
                        y3="2.19260718"
                        z3="-1.05960648"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.30444612"
                        y3="-2.39178983"
                        z3="1.2181146"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.2896958"
                        y3="-3.57703112"
                        z3="-0.14728529"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.09810128"
                        y3="-3.69306533"
                        z3="1.19723734"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.40573041"
                        y3="0.57106763"
                        z3="-0.68476571"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.79921425"
                        y3="1.70182316"
                        z3="0.6679107"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.14257601"
                        y3="2.31315528"
                        z3="-0.89505173"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.52062452"
                        y3="0.73878406"
                        z3="-0.08620506"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1140999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,11,10,15,14,9,8,7,13,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,15.1/rA:27OOOO1O1O1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1;s2s7;;s7s9;s8;s9s11;s3s4s9;s1s5;s2s6;s14;s15;s10;s11;s12;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000094097</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H10O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.98953"
                        y3="-1.3047"
                        z3="0.71512"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.81904"
                        y3="1.05136"
                        z3="-0.71335"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.58043"
                        y3="0.99644"
                        z3="-0.28297"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.16809"
                        y3="-1.0112"
                        z3="0.81038"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.5342"
                        y3="-2.06908"
                        z3="-1.44102"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.3094"
                        y3="1.47302"
                        z3="1.54875"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03393"
                        y3="-0.3799"
                        z3="0.2102"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4474"
                        y3="0.8052"
                        z3="-0.44746"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.29189"
                        y3="0.30783"
                        z3="-0.03074"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.32868"
                        y3="-0.62654"
                        z3="0.42478"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.50819"
                        y3="1.72967"
                        z3="-0.91172"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.87924"
                        y3="1.48408"
                        z3="-0.7073"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.72537"
                        y3="0.00384"
                        z3="0.22089"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.71622"
                        y3="-2.1174"
                        z3="-0.21474"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.70141"
                        y3="1.34875"
                        z3="0.37928"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.66875"
                        y3="-3.00105"
                        z3="0.55336"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.10442"
                        y3="1.4927"
                        z3="-0.1577"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.65182"
                        y3="-1.53571"
                        z3="0.94045"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.16146"
                        y3="2.63056"
                        z3="-1.42607"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.63259"
                        y3="2.19261"
                        z3="-1.05961"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.30445"
                        y3="-2.39179"
                        z3="1.21812"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.2897"
                        y3="-3.57703"
                        z3="-0.14729"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.0981"
                        y3="-3.69307"
                        z3="1.19724"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.40573"
                        y3="0.57107"
                        z3="-0.68477"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.79921"
                        y3="1.70182"
                        z3="0.66791"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.14258"
                        y3="2.31316"
                        z3="-0.89505"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.52062"
                        y3="0.73878"
                        z3="-0.08621"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C 11 H 10 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1140999999999</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/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,11,10,15,14,9,8,7,13,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,15.1/rA:27OOOO1O1O1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1;s2s7;;s7s9;s8;s9s11;s3s4s9;s1s5;s2s6;s14;s15;s10;s11;s12;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12171.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=000094097-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">000094097</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 16 16 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="27">15.9949146 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 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="27">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="27">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">0.000191 0.000059 0.131883 0.033247</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">-8.701219e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1180.8081207681</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.989528"
                                 y3="-1.304699"
                                 z3="0.715122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.819039"
                                 y3="1.051364"
                                 z3="-0.713345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.580431"
                                 y3="0.996438"
                                 z3="-0.282972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.168085"
                                 y3="-1.011204"
                                 z3="0.810383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.534204"
                                 y3="-2.069079"
                                 z3="-1.441024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.309401"
                                 y3="1.473016"
                                 z3="1.548753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.033928"
                                 y3="-0.379904"
                                 z3="0.2102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4474"
                                 y3="0.805195"
                                 z3="-0.447462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.291893"
                                 y3="0.307828"
                                 z3="-0.030736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.32868"
                                 y3="-0.626536"
                                 z3="0.424776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.508188"
                                 y3="1.729674"
                                 z3="-0.911716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.87924"
                                 y3="1.484082"
                                 z3="-0.707295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.725366"
                                 y3="0.00384"
                                 z3="0.220888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.716221"
                                 y3="-2.117404"
                                 z3="-0.214737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.701413"
                                 y3="1.348746"
                                 z3="0.379279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.668753"
                                 y3="-3.001052"
                                 z3="0.553358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.10442"
                                 y3="1.492698"
                                 z3="-0.157699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.651821"
                                 y3="-1.535709"
                                 z3="0.940452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.161457"
                                 y3="2.630556"
                                 z3="-1.426073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.632587"
                                 y3="2.192607"
                                 z3="-1.059606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.304446"
                                 y3="-2.39179"
                                 z3="1.218115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.289696"
                                 y3="-3.577031"
                                 z3="-0.147285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.098101"
                                 y3="-3.693065"
                                 z3="1.197237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.40573"
                                 y3="0.571068"
                                 z3="-0.684766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.799214"
                                 y3="1.701823"
                                 z3="0.667911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.142576"
                                 y3="2.313155"
                                 z3="-0.895052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.520625"
                                 y3="0.738784"
                                 z3="-0.086205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 10 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1140999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,11,10,15,14,9,8,7,13,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,15.1/rA:27OOOO1O1O1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1;s2s7;;s7s9;s8;s9s11;s3s4s9;s1s5;s2s6;s14;s15;s10;s11;s12;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.877436 0.000000 6.108671 6.414160 0.000000 5.166835 6.513186 2.322947 0.000000 2.351577 3.216802 6.937380 6.221257 0.000000 3.186331 2.352729 7.145077 6.976702 4.699589 0.000000 1.422450 2.467404 4.840439 4.291349 2.798335 3.225339 0.000000 2.469242 1.418692 5.034155 5.117048 3.229514 2.810322 1.417017 0.000000 3.731524 4.233032 2.403167 2.442831 4.719917 5.002435 2.437308 2.815095 0.000000 2.432754 3.744169 3.702545 2.891173 3.709211 4.348227 1.401275 2.442358 1.417147 0.000000 3.754620 2.432168 4.185226 4.885988 4.345349 3.749478 2.450083 1.408312 2.445276 2.830396 0.000000 4.246222 3.723513 2.777459 3.710608 4.981457 4.757582 2.824261 2.437551 1.418305 2.457521 1.407795 0.000000 4.918004 5.719312 1.403660 1.254519 5.892539 6.351387 3.778844 4.301260 1.486798 2.486574 3.822503 2.541815 0.000000 1.432903 3.209404 7.024848 6.074505 1.240663 4.043869 2.455522 3.194629 4.688346 3.450085 4.498198 5.112793 5.856647 0.000000 3.175549 1.435565 7.320379 7.276346 4.044429 1.239672 3.183127 2.461610 5.117101 4.488369 3.480418 4.709707 6.567903 3.652075 0.000000 2.392400 4.329968 8.320459 7.125160 2.476557 4.597524 3.732355 4.519244 5.991482 4.651272 5.883805 6.510754 7.072812 1.509345 4.353402 0.000000 4.276657 2.393007 8.699920 8.697186 4.575936 2.476784 4.495653 3.732348 6.506370 5.860802 4.679835 6.008853 7.979071 4.328924 1.509138 4.770800 0.000000 2.660989 4.634098 4.060208 2.573637 4.013311 5.011361 2.170461 3.436985 2.179800 1.094046 3.924430 3.447597 2.680965 3.607844 5.252204 4.578693 6.596324 0.000000 4.625550 2.631386 4.848129 5.858090 4.996204 4.036660 3.431972 2.158780 3.446852 3.923863 1.093789 2.186738 4.723724 5.247488 3.619165 6.606303 4.593604 5.017907 0.000000 5.338588 4.608612 2.414141 4.014850 5.972403 5.634234 3.916698 3.433067 2.174175 3.442547 2.179277 1.092549 2.761255 6.180787 5.588743 7.594732 6.833050 4.343095 2.536253 0.000000 2.606456 4.218090 8.712327 7.609927 3.210751 4.004518 3.969870 4.599736 6.337711 5.021092 6.004900 6.752791 7.493448 2.156574 3.880580 1.103271 4.197865 5.037316 6.650427 7.839201 0.000000 3.346343 4.889304 9.103512 7.944753 2.651308 5.416687 4.577056 5.231889 6.801459 5.510179 6.570342 7.255782 7.884750 2.147297 4.988650 1.099192 5.134787 5.456075 7.216640 8.318322 1.808129 0.000000 2.676875 5.122285 8.293687 6.826941 3.148925 5.182336 4.026424 5.065984 6.065238 4.662952 6.375463 6.800686 6.966572 2.149933 5.143238 1.104131 5.723050 4.333825 7.209406 7.881236 1.774548 1.800306 0.000000 4.141090 2.631059 9.005191 8.845867 3.973407 3.193229 4.562671 3.972343 6.734627 5.962281 5.053757 6.350980 8.201017 3.831745 2.154454 4.160539 1.103625 6.616175 5.064605 7.232413 3.689486 4.329104 5.200953 0.000000 4.853361 3.348493 9.454072 9.369806 5.415496 2.650925 5.220253 4.581079 7.260518 6.559837 5.537555 6.822049 8.703530 4.987024 2.146798 5.164206 1.099138 7.223001 5.464025 7.645708 4.392576 5.550630 6.056485 1.806425 0.000000 5.061940 2.650275 8.843033 9.111913 5.128905 3.168367 5.035388 4.016044 6.794908 6.349675 4.687252 6.081520 8.275432 5.097046 2.151965 5.701828 1.103764 7.194294 4.348267 6.778233 5.225365 5.998404 6.680736 1.774355 1.802152 0.000000 6.870229 7.373037 0.994519 2.386565 7.712992 8.032527 5.673833 5.979318 3.257838 4.438198 5.175699 3.768409 1.964027 7.781148 8.257762 9.025593 9.654791 4.603801 5.839069 3.376666 9.454291 9.810797 8.906935 9.945799 10.392074 9.823967 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H10O6</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="-1.02619"
                                 y3="1.2857"
                                 z3="0.579282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.679567"
                                 y3="-1.250202"
                                 z3="-0.61317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.697281"
                                 y3="-0.707356"
                                 z3="-0.185876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.138501"
                                 y3="1.363404"
                                 z3="0.7062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.606445"
                                 y3="1.796929"
                                 z3="-1.641498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.156395"
                                 y3="-1.483075"
                                 z3="1.678933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.004994"
                                 y3="0.385122"
                                 z3="0.167601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.330334"
                                 y3="-0.884255"
                                 z3="-0.371633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.364667"
                                 y3="-0.158831"
                                 z3="-0.003545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.335582"
                                 y3="0.745911"
                                 z3="0.358023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.690525"
                                 y3="-1.780564"
                                 z3="-0.742871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.039671"
                                 y3="-1.421207"
                                 z3="-0.562448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.771679"
                                 y3="0.267447"
                                 z3="0.218204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.800537"
                                 y3="1.951448"
                                 z3="-0.425893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.54733"
                                 y3="-1.500763"
                                 z3="0.50265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.817786"
                                 y3="2.836978"
                                 z3="0.251722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.932918"
                                 y3="-1.793777"
                                 z3="-0.018679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.591013"
                                 y3="1.721236"
                                 z3="0.782796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.410976"
                                 y3="-2.749176"
                                 z3="-1.167155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.842965"
                                 y3="-2.10634"
                                 z3="-0.843473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.414636"
                                 y3="2.252384"
                                 z3="0.972296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.471933"
                                 y3="3.297369"
                                 z3="-0.502172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.301342"
                                 y3="3.626439"
                                 z3="0.825431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.293485"
                                 y3="-0.951043"
                                 z3="-0.633316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.617684"
                                 y3="-1.969592"
                                 z3="0.822919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.908556"
                                 y3="-2.682697"
                                 z3="-0.672531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.61584"
                                 y3="-0.366827"
                                 z3="-0.014538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 10 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1140999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,11,10,15,14,9,8,7,13,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,15.1/rA:27OOOO1O1O1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1;s2s7;;s7s9;s8;s9s11;s3s4s9;s1s5;s2s6;s14;s15;s10;s11;s12;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7698685 0.2839757 0.2331912</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6693 LenP2D= 22145.</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= 190 RedAO= T EigKep= 4.78D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27.</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">-875.058924418335</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.768293044547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.290631373789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.308753455912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.540460411366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.355543548328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046790092416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.474322289571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118778741242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.481715205790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007392916219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.482848722444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001133516654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483033788601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185066157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483051143491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017354890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483054489742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003346251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483115889286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061399543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483115469450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000419835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483116148351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000678901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483116193149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483116217964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483116218714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483116218806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.483116218820</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">-875.483116218825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-875.483116219</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.715925273705e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.412000597270e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.484116832913e+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=168242921.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129496 IEndB=      129496 NGot=   939524096 MDV=   774765016</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765016 LenY=   774728475</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=  18145 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523632 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=168121587.</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= 18145 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 9.45D-15 1.19D-09 XBig12= 3.48D+02 8.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 9.45D-15 1.19D-09 XBig12= 1.20D+02 2.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 9.45D-15 1.19D-09 XBig12= 6.34D-01 9.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 9.45D-15 1.19D-09 XBig12= 5.07D-04 2.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 9.45D-15 1.19D-09 XBig12= 1.11D-07 3.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 9.45D-15 1.19D-09 XBig12= 1.00D-11 2.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.45D-15 1.19D-09 XBig12= 1.97D-15 3.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 406 with 84 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 142.03 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">200.350 -0.077 130.688 1.526 15.585 95.046</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">319.939 8.191 250.822 11.222 53.279 211.592</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">PT1467.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T12:44:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.82856 -18.82588 -18.81757 -18.78377 -18.78115 -18.77207 -10.05297 -10.05027 -10.04602 -9.99583 -9.99179 -9.94560 -9.93543 -9.93458 -9.93408 -9.92406 -9.92185 -1.03534 -1.02400 -1.02270 -0.96345 -0.95650 -0.94200 -0.81003 -0.73368 -0.72259 -0.69893 -0.68820 -0.62649 -0.60089 -0.56707 -0.56172 -0.52432 -0.47827 -0.45962 -0.45664 -0.44656 -0.43533 -0.42713 -0.42484 -0.42103 -0.41483 -0.41039 -0.40688 -0.39235 -0.37900 -0.37810 -0.36975 -0.35776 -0.35593 -0.34832 -0.34511 -0.33058 -0.32604 -0.29553 -0.28308 -0.27843 -0.25680 -0.25127 -0.24389 -0.24170 -0.23564</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.10124 -0.06812 -0.06597 -0.05681 -0.01048 0.02443 0.03953 0.07456 0.07676 0.08440 0.10425 0.11216 0.12195 0.12580 0.12775 0.13700 0.14164 0.14979 0.15629 0.15930 0.16167 0.16921 0.17513 0.18653 0.20736 0.21452 0.22029 0.22325 0.23094 0.24843 0.25057 0.25585 0.26198 0.26810 0.27725 0.28461 0.29401 0.31054 0.31596 0.32347 0.34168 0.34755 0.34875 0.35575 0.36225 0.37139 0.37800 0.38592 0.39439 0.41423 0.41772 0.43112 0.43905 0.46118 0.46421 0.47563 0.48810 0.49760 0.51642 0.52411 0.54956 0.58265 0.59447 0.60101 0.61966 0.62096 0.62683 0.64222 0.64863 0.66101 0.67086 0.68723 0.70334 0.76136 0.77568 0.78759 0.80377 0.82258 0.82349 0.83647 0.84427 0.86953 0.87998 0.88508 0.89986 0.90930 0.93335 0.94347 0.96307 0.99993 1.01159 1.02145 1.03254 1.04274 1.05369 1.06790 1.07723 1.09838 1.11407 1.12833 1.23251 1.27230 1.28829 1.32317 1.43146 1.57168 1.64222 1.64751 1.70890 1.71805 1.77913 22.25339 22.34881 22.35499 22.45244 22.54216 22.56873 22.59334 22.59693 22.62419 22.69014 22.75646 41.45261 41.50406 41.51073 41.52052 41.53448 41.54041</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O 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="27">-0.290121 -0.287056 -0.439835 -0.245812 -0.190464 -0.186037 0.326761 0.292812 0.290670 -0.490524 -0.327323 -0.317530 0.114647 0.244705 0.245802 -0.741643 -0.740206 0.291752 0.256449 0.280001 0.255027 0.248480 0.259108 0.256083 0.249447 0.257173 0.387635</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.290121 -0.287056 -0.052201 -0.245812 -0.190464 -0.186037 0.326761 0.292812 0.290670 -0.198771 -0.070874 -0.037529 0.114647 0.244705 0.245802 0.020973 0.022497</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">-7.99879337e-01 -5.29507881e-01 -2.61074792e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.00350447e+02 -7.71704057e-02 1.30687909e+02 1.52640363e+00 1.55849252e+01 9.50455254e+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">-9.3311 0.0006 0.0007 0.0010 1.2598 4.5648 24.9388 37.8270 44.2334</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">24.4822 37.7874 44.1208 48.6040 53.0164 65.4837 75.0551 81.8421 97.2275 143.4778 173.6314 218.0242 264.7223 277.5595 302.0794 331.4609 398.5600 419.8879 460.8601 514.9120 516.7237 525.6844 551.4052 561.1404 566.0186 596.4166 622.9319 647.6563 692.9614 702.8308 737.2828 769.9732 788.4897 842.5785 862.1584 915.2456 940.9091 980.1561 982.4712 987.9537 1036.7813 1038.1513 1041.7046 1081.8182 1132.8092 1145.0914 1166.6446 1176.9583 1225.6236 1247.4311 1324.7253 1383.8777 1385.4686 1388.0636 1415.8550 1450.5225 1451.2640 1451.7390 1453.1422 1481.6057 1583.1219 1615.8718 1644.8144 1688.0336 1697.8831 3009.9056 3010.2144 3097.1748 3097.3919 3146.0171 3146.5325 3165.3535 3171.6006 3189.4594 3533.3777</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">5.2658 3.0520 2.1558 1.8295 8.1127 6.0966 1.5527 2.0071 5.6744 7.8260 7.5265 6.3076 4.4925 5.3410 6.1851 5.7226 4.4604 5.0446 3.9081 3.3985 5.4783 3.7113 3.2315 4.2488 4.1413 1.7510 3.5383 4.1381 5.6470 5.3052 4.8814 3.9732 6.6625 2.7660 2.3437 5.6352 1.5843 1.4433 2.0704 2.0888 2.1685 1.9113 1.6577 3.3870 1.6033 1.9773 3.2824 2.1484 3.0510 1.4830 2.6179 1.2542 1.2352 8.5636 4.8191 1.0484 1.0476 1.0531 1.0571 3.2441 8.8037 7.2399 8.8607 10.3143 10.5118 1.0368 1.0368 1.0970 1.0971 1.1015 1.1014 1.0898 1.0928 1.0967 1.0642</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0019 0.0026 0.0025 0.0025 0.0134 0.0154 0.0052 0.0079 0.0316 0.0949 0.1337 0.1767 0.1855 0.2424 0.3325 0.3704 0.4175 0.5240 0.4890 0.5309 0.8618 0.6043 0.5789 0.7882 0.7817 0.3670 0.8090 1.0227 1.5977 1.5440 1.5634 1.3879 2.4405 1.1570 1.0264 2.7812 0.8264 0.8169 1.1774 1.2012 1.3734 1.2137 1.0598 2.3355 1.2122 1.5275 2.6322 1.7534 2.7002 1.3597 2.7068 1.4152 1.3969 9.7213 5.6918 1.2997 1.3000 1.3077 1.3152 4.1957 13.0001 11.1378 14.1238 17.3162 17.8543 5.5343 5.5354 6.2000 6.2013 6.4232 6.4251 6.4331 6.4766 6.5731 7.8282</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.6572 1.4360 1.6187 3.1251 1.3792 2.6931 1.0893 2.3031 2.0926 1.1502 1.1288 0.3498 4.0137 5.9265 1.1424 0.8115 16.1719 7.4339 10.9140 25.0475 10.3873 8.9950 5.0179 3.0660 12.3548 84.6225 56.8224 34.2308 9.5478 8.0460 33.2646 9.0684 47.1066 101.6659 90.7985 92.6119 44.4105 9.8209 69.8873 172.8723 126.7274 42.3942 10.7597 209.1665 74.8390 195.7504 598.5295 21.5874 73.9178 24.4522 139.0981 40.1572 85.8482 23.6563 68.9139 28.4124 9.8399 46.4822 0.6012 47.8946 14.3413 40.6593 272.6138 9.6727 299.8457 0.7421 0.6630 7.1903 2.7193 8.9193 8.9772 1.7075 2.9036 1.4012 53.9655</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.35" size="3">-0.000147841 0.000125434 -0.000045160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000098531 0.000000819 0.000027249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000073426 -0.000046763 -0.000012172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000017728 -0.000042140 0.000019133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000107295 -0.000176993 0.000020949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000064826 -0.000023542 -0.000075875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000023983 -0.000098488 0.000062687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000090 0.000060367 -0.000039232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000007660 -0.000043633 0.000033625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000014261 -0.000000287 -0.000006343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000013521 0.000002642 0.000011379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000024102 0.000030097 0.000011546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000003494 -0.000034736 0.000033170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000006721 -0.000007573 0.000017295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000002039 -0.000020526 -0.000009215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000031953 0.000040941 -0.000015457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000006575 0.000013156 -0.000012520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000007354 0.000029497 0.000001557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000028762 0.000005445 0.000010607</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.819039"
                        y3="1.051364"
                        z3="-0.713345"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.580431"
                        y3="0.996438"
                        z3="-0.282972"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.168085"
                        y3="-1.011204"
                        z3="0.810383"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.534204"
                        y3="-2.069079"
                        z3="-1.441024"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.309401"
                        y3="1.473016"
                        z3="1.548753"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.033928"
                        y3="-0.379904"
                        z3="0.2102"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4474"
                        y3="0.805195"
                        z3="-0.447462"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.291893"
                        y3="0.307828"
                        z3="-0.030736"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.32868"
                        y3="-0.626536"
                        z3="0.424776"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.508188"
                        y3="1.729674"
                        z3="-0.911716"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.87924"
                        y3="1.484082"
                        z3="-0.707295"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.725366"
                        y3="0.00384"
                        z3="0.220888"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.716221"
                        y3="-2.117404"
                        z3="-0.214737"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.701413"
                        y3="1.348746"
                        z3="0.379279"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.668753"
                        y3="-3.001052"
                        z3="0.553358"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.10442"
                        y3="1.492698"
                        z3="-0.157699"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.651821"
                        y3="-1.535709"
                        z3="0.940452"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.161457"
                        y3="2.630556"
                        z3="-1.426073"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.632587"
                        y3="2.192607"
                        z3="-1.059606"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.304446"
                        y3="-2.39179"
                        z3="1.218115"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.289696"
                        y3="-3.577031"
                        z3="-0.147285"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.098101"
                        y3="-3.693065"
                        z3="1.197237"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.40573"
                        y3="0.571068"
                        z3="-0.684766"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.799214"
                        y3="1.701823"
                        z3="0.667911"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.142576"
                        y3="2.313155"
                        z3="-0.895052"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.520625"
                        y3="0.738784"
                        z3="-0.086205"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1140999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,11,10,15,14,9,8,7,13,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1,15.1/rA:27OOOO1O1O1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s1;s2s7;;s7s9;s8;s9s11;s3s4s9;s1s5;s2s6;s14;s15;s10;s11;s12;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
