<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235576</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.04836"
                        y3="2.02462"
                        z3="0.09115"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.48054"
                        y3="2.46069"
                        z3="0.10529"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.50444"
                        y3="-2.82979"
                        z3="-0.06136"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.0072"
                        y3="-0.66779"
                        z3="0.56107"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.7071"
                        y3="1.22723"
                        z3="-0.58651"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.37463"
                        y3="0.27804"
                        z3="0.0146"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1309"
                        y3="-1.11007"
                        z3="-0.02318"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.12016"
                        y3="0.74989"
                        z3="0.03153"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.38904"
                        y3="-0.63182"
                        z3="-0.01024"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.72044"
                        y3="1.25443"
                        z3="0.05411"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.28521"
                        y3="-1.63787"
                        z3="-0.03381"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.71933"
                        y3="0.73346"
                        z3="0.01865"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.17827"
                        y3="-2.02005"
                        z3="-0.04792"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.79766"
                        y3="-0.20072"
                        z3="-0.03247"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.17639"
                        y3="1.6665"
                        z3="0.05268"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.50934"
                        y3="-1.56332"
                        z3="-0.04802"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.71279"
                        y3="-1.08165"
                        z3="-0.03015"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.5014"
                        y3="1.20945"
                        z3="0.03203"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.76842"
                        y3="-0.15921"
                        z3="-0.00914"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.19925"
                        y3="0.25918"
                        z3="-0.08048"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9668"
                        y3="-3.09417"
                        z3="-0.06746"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.33378"
                        y3="-2.28788"
                        z3="-0.0614"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.95684"
                        y3="2.73905"
                        z3="0.08549"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.91474"
                        y3="-2.15755"
                        z3="-0.06209"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.32167"
                        y3="1.9288"
                        z3="0.04838"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.79912"
                        y3="-0.51717"
                        z3="-0.02508"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.21287"
                        y3="2.66449"
                        z3="0.11062"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.96551"
                        y3="-0.40198"
                        z3="0.5474"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
               </bondArray>
               <formula concise="C15H8O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.15749999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H8O5/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(14(11)18)15(19)20/h1-6,18-19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,13,16,9,8,7,14,6,11,10,12,20,3,2,1,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,20.1/rA:28OO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s1s6;s7;s12;s8;s13s14;s9;s15;s17s18;s4s5s14;s13;s16;s15;s17;s18;s19;s1;s4;/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-30927.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=000235576.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000235576</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 13 13 14 14 15 15 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">12 27 10 11 20 28 20 7 10 12 11 13 9 10 15 11 17 14 16 21 16 20 18 23 22 19 24 19 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3344 1.0526 1.231 1.2122 1.387 0.9946 1.2046 1.4099 1.4677 1.4197 1.5113 1.3877 1.4083 1.488 1.3987 1.4937 1.3982 1.4276 1.4073 1.0949 1.3929 1.4759 1.4018 1.0953 1.0977 1.402 1.0952 1.3951 1.0911 1.0912</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">12 20 7 7 10 6 6 11 9 9 10 8 8 11 2 2 6 3 3 7 1 1 6 7 7 16 12 12 16 8 8 18 13 13 14 9 9 19 15 15 19 17 17 18 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">27 28 10 12 12 11 13 13 10 15 15 11 17 17 6 8 8 7 9 9 6 14 14 16 21 21 16 20 20 18 23 23 14 22 22 19 24 24 19 25 25 18 26 26 5 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">113.1726 112.1052 121.785 118.6623 119.5523 120.3995 121.04 118.5603 120.8453 119.9507 119.204 121.346 119.7909 118.8631 120.5054 121.0788 118.4158 120.8639 121.9352 117.2008 122.962 116.6702 120.3587 120.0715 119.8574 120.071 118.9597 120.9686 120.0695 119.995 119.3949 120.6102 120.8836 119.7479 119.3685 120.0621 119.4094 120.5284 120.0814 119.6973 120.2213 120.1198 119.6783 120.2018 119.066 109.2624 131.6396</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">27 27 28 28 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 15 15 9 9 15 15 9 9 10 10 8 8 17 17 8 8 11 11 1 1 6 6 7 7 21 21 12 12 20 20 12 12 16 16 8 8 23 23 9 9 24 24 15 15 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">12 12 20 20 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 17 17 17 17 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">6 14 5 14 11 13 11 13 2 8 2 8 1 14 1 14 3 9 3 9 16 21 16 21 11 17 11 17 2 6 2 6 18 23 18 23 3 7 3 7 19 24 19 24 16 20 16 20 14 22 14 22 13 22 13 22 4 5 4 5 19 25 19 25 18 26 18 26 17 26 17 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-2.0066 179.087 1.3848 179.5619 0.43 -179.4043 -179.7807 0.3851 178.9934 -0.9739 -0.7941 179.2386 -178.0541 0.8134 1.7401 -179.3925 -179.7328 0.3202 0.1055 -179.8415 -0.5911 179.4154 179.5717 -0.4218 -0.0219 179.9689 179.9974 -0.0117 -179.2018 0.7653 0.779 -179.2539 -0.0132 179.98 -179.9942 -0.001 179.5321 -0.5214 -0.4588 179.4877 0.027 -179.9677 -179.982 0.0234 177.1404 -3.3987 -1.7962 177.6646 -0.4295 179.624 179.5641 -0.3825 1.6032 -178.4501 -177.8626 2.0841 148.6178 -33.5142 -31.9273 145.9406 0.0231 -179.9822 -179.9701 0.0246 -0.0172 179.9868 179.9773 -0.0186 -0.0079 179.988 179.9975 -0.0066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">159</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9316 NPrTT= 49272 LenC2= 8153 LenP2D= 27238.</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= 216 RedAO= T EigKep= 1.46D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 16 out of a maximum of 159</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="78">0.00050 0.00843 0.01324 0.01501 0.01613 0.01669 0.01680 0.01772 0.01780 0.01868 0.01944 0.02063 0.02082 0.02084 0.02085 0.02102 0.02109 0.02121 0.02124 0.02143 0.02175 0.03854 0.04422 0.05743 0.09822 0.14898 0.15040 0.15966 0.16000 0.16000 0.16005 0.16028 0.17400 0.21135 0.21990 0.22020 0.22682 0.22806 0.24500 0.24606 0.24988 0.25008 0.25024 0.25137 0.25544 0.26337 0.30052 0.30882 0.31546 0.32702 0.32987 0.34015 0.34210 0.34224 0.34247 0.34677 0.34696 0.35971 0.36849 0.39520 0.40249 0.40826 0.41585 0.41789 0.43727 0.44301 0.45059 0.45607 0.45616 0.46642 0.46781 0.47594 0.49688 0.64784 0.73726 0.81256 0.92330 1.01480</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.07793139D-08.</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">0.00091050 0.00000127 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000105 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="149">2.56732 1.97452 2.45483 2.40243 2.67731 1.87914 2.36073 2.69794 2.77203 2.73251 2.83512 2.66125 2.69621 2.80005 2.67736 2.82356 2.67515 2.71622 2.66498 2.06596 2.67651 2.81563 2.66316 2.06752 2.06449 2.66411 2.06831 2.68026 2.06906 2.06922 1.87531 1.88322 2.10792 2.09679 2.07848 2.11007 2.09287 2.08025 2.10475 2.09249 2.08594 2.11055 2.08802 2.08461 2.10408 2.09729 2.08182 2.11215 2.11977 2.05127 2.09854 2.10320 2.08144 2.09304 2.07110 2.11905 2.07126 2.12089 2.09104 2.09519 2.06621 2.12179 2.13096 2.09975 2.05247 2.09781 2.06294 2.12244 2.09639 2.09350 2.09330 2.09646 2.09380 2.09292 2.10895 1.93447 2.23976 -0.00039 -3.14122 -0.00038 3.14098 0.00021 -3.14126 -3.14140 0.00031 3.14157 -0.00017 0.00000 3.14144 -3.14140 -0.00056 0.00017 3.14101 3.14126 -0.00015 -0.00045 3.14132 0.00019 -3.14151 -3.14129 0.00020 -0.00002 -3.14159 -3.14158 0.00003 3.14152 0.00007 -0.00010 -3.14155 -0.00001 3.14155 -3.14157 -0.00001 -3.14136 0.00005 0.00021 -3.14156 -0.00005 3.14148 3.14157 -0.00009 3.14116 -0.00066 0.00032 -3.14150 -0.00044 3.14125 3.14126 -0.00024 0.00018 -3.14151 -3.14119 0.00031 3.13551 -0.00634 -0.00631 3.13503 -0.00001 3.14159 -3.14157 0.00003 0.00003 -3.14158 -3.14149 0.00008 0.00000 -3.14158 3.14158 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">-0.00002 0.00011 -0.00003 0.00001 -0.00012 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="149">-0.00001 0.00001 -0.00004 0.00001 -0.00006 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00010 0.00015 0.00010 0.00011 -0.00001 -0.00005 0.00001 -0.00004 -0.00001 0.00019 -0.00002 0.00017 0.00007 0.00002 0.00008 0.00003 0.00007 -0.00017 0.00012 -0.00012 0.00001 0.00000 -0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00019 0.00003 -0.00017 0.00001 0.00001 -0.00001 -0.00001 -0.00007 0.00017 -0.00008 0.00016 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00011 0.00003 0.00016 0.00004 0.00001 0.00005 0.00002 -0.00006 -0.00003 -0.00019 -0.00016 0.00169 0.00170 0.00181 0.00183 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">-0.00006 0.00022 -0.00003 0.00001 -0.00025 -0.00003 -0.00002 0.00005 -0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00015 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00008 -0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00025 -0.00013 -0.00012 0.00028 -0.00035 0.00011 0.00016 -0.00002 -0.00011 0.00001 -0.00008 0.00006 0.00005 0.00003 0.00002 -0.00031 0.00032 -0.00028 0.00035 0.00005 0.00000 0.00013 0.00008 -0.00017 0.00000 -0.00025 -0.00008 0.00002 0.00003 -0.00001 0.00000 -0.00006 -0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00001 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00032 0.00030 -0.00031 -0.00032 0.00018 0.00018 0.00000 0.00000 0.00006 0.00007 0.00008 0.00008 0.00114 0.00119 0.00112 0.00117 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">-0.00006 0.00023 -0.00007 0.00002 -0.00031 -0.00004 -0.00004 0.00006 -0.00003 -0.00004 -0.00002 -0.00005 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00005 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00013 0.00023 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00004 0.00002 0.00003 -0.00004 0.00023 -0.00010 -0.00013 0.00038 -0.00020 0.00022 0.00028 -0.00003 -0.00016 0.00001 -0.00012 0.00005 0.00024 0.00001 0.00019 -0.00024 0.00034 -0.00020 0.00038 0.00012 -0.00018 0.00025 -0.00005 -0.00016 0.00000 -0.00029 -0.00013 0.00002 0.00005 -0.00003 0.00000 -0.00005 -0.00023 0.00000 -0.00018 0.00002 0.00002 -0.00003 -0.00003 -0.00012 0.00018 -0.00014 0.00016 -0.00001 -0.00002 0.00001 0.00000 0.00030 0.00041 -0.00028 -0.00017 0.00022 0.00019 0.00005 0.00002 0.00000 0.00003 -0.00010 -0.00007 0.00282 0.00289 0.00293 0.00300 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.56725 1.97475 2.45476 2.40246 2.67700 1.87910 2.36069 2.69800 2.77199 2.73248 2.83510 2.66121 2.69623 2.80008 2.67734 2.82354 2.67515 2.71628 2.66499 2.06596 2.67648 2.81563 2.66316 2.06752 2.06451 2.66410 2.06831 2.68025 2.06906 2.06922 1.87543 1.88345 2.10792 2.09681 2.07846 2.11003 2.09287 2.08029 2.10473 2.09251 2.08595 2.11054 2.08802 2.08463 2.10404 2.09731 2.08184 2.11212 2.11975 2.05132 2.09860 2.10317 2.08141 2.09304 2.07108 2.11906 2.07127 2.12092 2.09100 2.09517 2.06622 2.12180 2.13097 2.09977 2.05244 2.09780 2.06293 2.12246 2.09640 2.09354 2.09325 2.09648 2.09383 2.09288 2.10917 1.93438 2.23964 -0.00002 -3.14143 -0.00016 3.14126 0.00018 -3.14142 -3.14139 0.00019 -3.14156 0.00007 0.00001 -3.14155 3.14154 -0.00023 -0.00003 3.14139 3.14138 -0.00032 -0.00020 3.14128 0.00003 -3.14151 -3.14157 0.00007 0.00001 -3.14154 3.14158 0.00003 3.14147 -0.00016 -0.00010 3.14145 0.00001 3.14157 3.14158 -0.00004 -3.14148 0.00023 0.00007 -3.14141 -0.00006 3.14146 3.14157 -0.00009 3.14146 -0.00026 0.00004 3.14152 -0.00022 3.14144 3.14132 -0.00021 0.00018 -3.14147 -3.14129 0.00024 3.13833 -0.00345 -0.00338 3.13803 -0.00002 3.14157 -3.14158 0.00001 0.00005 -3.14157 -3.14146 0.00010 -0.00001 -3.14157 3.14158 0.00002</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">0.000116 0.000017 0.006484 0.000911</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">-8.309951e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 13 13 14 14 15 15 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">12 27 10 11 20 28 20 7 10 12 11 13 9 10 15 11 17 14 16 21 16 20 18 23 22 19 24 19 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3586 1.0449 1.299 1.2713 1.4168 0.9944 1.2492 1.4277 1.4669 1.446 1.5003 1.4083 1.4268 1.4817 1.4168 1.4942 1.4156 1.4374 1.4102 1.0933 1.4164 1.49 1.4093 1.0941 1.0925 1.4098 1.0945 1.4183 1.0949 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">12 20 7 7 10 6 6 11 9 9 10 8 8 11 2 2 6 3 3 7 1 1 6 7 7 16 12 12 16 8 8 18 13 13 14 9 9 19 15 15 19 17 17 18 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">27 28 10 12 12 11 13 13 10 15 15 11 17 17 6 8 8 7 9 9 6 14 14 16 21 21 16 20 20 18 23 23 14 22 22 19 24 24 19 25 25 18 26 26 5 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">107.4471 107.9006 120.7748 120.1372 119.088 120.8978 119.9129 119.1893 120.5933 119.891 119.5157 120.9256 119.6349 119.4395 120.5549 120.1658 119.2792 121.017 121.4537 117.5293 120.2376 120.5044 119.258 119.9224 118.6651 121.4125 118.6743 121.5179 119.8078 120.0455 118.3849 121.5696 122.0952 120.3068 117.598 120.1958 118.1976 121.6066 120.1144 119.9487 119.937 120.1184 119.966 119.9156 120.8337 110.8372 128.329</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">27 27 28 28 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 15 15 9 9 15 15 9 9 10 10 8 8 17 17 8 8 11 11 1 1 6 6 7 7 21 21 12 12 20 20 12 12 16 16 8 8 23 23 9 9 24 24 15 15 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">12 12 20 20 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 17 17 17 17 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">6 14 5 14 11 13 11 13 2 8 2 8 1 14 1 14 3 9 3 9 16 21 16 21 11 17 11 17 2 6 2 6 18 23 18 23 3 7 3 7 19 24 19 24 16 20 16 20 14 22 14 22 13 22 13 22 4 5 4 5 19 25 19 25 18 26 18 26 17 26 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-0.0225 -179.9787 -0.0216 179.9651 0.012 -179.981 -179.9892 0.0178 -180.0012 -0.0098 -0.0001 -180.0086 180.0109 -0.0324 0.0098 179.9665 179.9812 -0.0084 -0.0258 179.9847 0.0107 -179.9954 -179.9824 0.0114 -0.0009 -179.9996 180.0007 0.002 179.9957 0.0042 -0.006 180.0025 -0.0003 179.9977 180.0013 -0.0007 -179.9867 0.0029 0.0121 -179.9984 -0.0028 179.9934 179.9984 -0.0054 179.975 -0.038 0.0184 180.0053 -0.0252 179.9802 179.9811 -0.0135 0.0102 -179.995 -179.977 0.0178 179.6516 -0.363 -0.3616 179.6238 -0.0005 179.9997 -179.9985 0.0018 0.002 -179.9993 -179.9941 0.0047 -0.0003 -179.9991 179.9995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.048363"
                                 y3="2.02462"
                                 z3="0.091146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.480535"
                                 y3="2.460692"
                                 z3="0.105294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.504435"
                                 y3="-2.829788"
                                 z3="-0.061363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.007198"
                                 y3="-0.66779"
                                 z3="0.561074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.707103"
                                 y3="1.227227"
                                 z3="-0.586509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.374628"
                                 y3="0.278042"
                                 z3="0.014596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.130896"
                                 y3="-1.110069"
                                 z3="-0.023182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.120157"
                                 y3="0.749892"
                                 z3="0.031525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.389041"
                                 y3="-0.63182"
                                 z3="-0.010238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.720442"
                                 y3="1.254427"
                                 z3="0.054112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.285208"
                                 y3="-1.63787"
                                 z3="-0.033808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.719331"
                                 y3="0.733458"
                                 z3="0.018648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.178271"
                                 y3="-2.020046"
                                 z3="-0.047916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.797659"
                                 y3="-0.200716"
                                 z3="-0.032465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.17639"
                                 y3="1.666496"
                                 z3="0.052679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.509343"
                                 y3="-1.563315"
                                 z3="-0.048021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.712792"
                                 y3="-1.08165"
                                 z3="-0.030145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.501401"
                                 y3="1.209448"
                                 z3="0.032025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.768417"
                                 y3="-0.159207"
                                 z3="-0.00914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.199249"
                                 y3="0.259184"
                                 z3="-0.080476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.9668"
                                 y3="-3.094174"
                                 z3="-0.067457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.333775"
                                 y3="-2.28788"
                                 z3="-0.061396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.956844"
                                 y3="2.739049"
                                 z3="0.085488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.914737"
                                 y3="-2.157553"
                                 z3="-0.062088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.321675"
                                 y3="1.928799"
                                 z3="0.04838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.799121"
                                 y3="-0.517167"
                                 z3="-0.02508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.212869"
                                 y3="2.664489"
                                 z3="0.110615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.965511"
                                 y3="-0.40198"
                                 z3="0.547404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                        </bondArray>
                        <formula concise="C15H8O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.15749999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H8O5/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(14(11)18)15(19)20/h1-6,18-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,13,16,9,8,7,14,6,11,10,12,20,3,2,1,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,20.1/rA:28OO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s1s6;s7;s12;s8;s13s14;s9;s15;s17s18;s4s5s14;s13;s16;s15;s17;s18;s19;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                            size="216">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">1.13224 0.85947 0.94543 0.89066 1.22631 1.00911 1.23734 0.39421 0.19668 0.47869 1.13239 0.85931 0.96043 0.86934 1.31144 1.09599 1.01248 0.44589 0.20636 0.37490 1.13244 0.85921 0.97416 0.84334 1.34445 1.10222 0.95710 0.40392 0.19157 0.33347 1.13231 0.85946 0.94835 0.88191 1.01806 1.21043 1.23693 0.23982 0.43709 0.47998 1.13246 0.85919 0.97593 0.83916 1.25784 1.09650 1.05173 0.37343 0.25431 0.33566 1.17417 0.81374 0.74024 0.46975 0.90445 0.92509 0.84076 -0.01585 -0.11952 0.26930 1.17434 0.81365 0.75505 0.47929 0.92400 0.92919 0.76396 -0.07835 -0.29000 0.21395 1.17430 0.81369 0.75327 0.46491 0.91523 0.93277 0.78456 -0.09244 -0.25904 0.22461 1.17431 0.81367 0.75350 0.47358 0.92940 0.92077 0.77836 -0.03922 -0.27525 0.22269 1.17447 0.81357 0.78765 0.33047 0.95558 0.87114 0.70041 0.11663 0.10792 0.16428 1.17449 0.81357 0.78665 0.36393 0.94192 0.88344 0.69541 0.31033 0.09703 0.17184 1.17440 0.81367 0.77584 0.33737 0.96123 0.81449 0.77218 0.11159 0.03643 0.16873 1.17431 0.81396 0.74885 0.57203 0.91765 0.96752 0.75554 0.06431 0.19920 0.21618 1.17424 0.81388 0.75342 0.43066 0.89057 0.93279 0.82407 -0.05490 -0.18724 0.23979 1.17436 0.81395 0.75514 0.55706 0.92411 0.96777 0.73118 0.03133 0.20577 0.21137 1.17441 0.81391 0.75687 0.57699 0.95754 0.93455 0.71451 0.11198 0.05626 0.20864 1.17436 0.81394 0.75536 0.56023 0.92199 0.97040 0.72995 0.04532 0.19286 0.20941 1.17440 0.81408 0.75785 0.53032 0.94124 0.93630 0.73845 0.08210 0.02280 0.23116 1.17440 0.81408 0.75813 0.53068 0.95264 0.92549 0.73708 0.14315 -0.04070 0.23079 1.17452 0.81381 0.80295 0.21302 0.90511 0.81775 0.76663 0.14816 0.12841 0.13732 0.50912 0.19971 0.50900 0.21066 0.51020 0.20027 0.51001 0.20022 0.51650 0.23730 0.51652 0.23728 0.42404 0.16375 0.47081 0.14554</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.9525 -0.7913 0.5587</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1074</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.8138 -120.0412 -115.4100</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.8096 3.6860 2.3944</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.6078 -11.6196 -6.9883 -15.8096 3.6860 2.3944</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-39.9799 15.6432 -1.3396 -9.6132 -37.9529 24.2981 5.0245 1.1778 1.2630 11.5553</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4625.8629 -1557.8490 -140.5162 -265.3409 164.8976 -89.1678 1.0654 1.4266 -0.9346 -1268.6987 -1089.4379 -283.6831 55.8692 5.5511 14.8564</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="1.994494"
                                 y3="2.099962"
                                 z3="0.062767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.477713"
                                 y3="2.524655"
                                 z3="0.043496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.521366"
                                 y3="-2.894484"
                                 z3="-0.021392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.123688"
                                 y3="-0.851001"
                                 z3="0.072145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.695775"
                                 y3="1.429142"
                                 z3="0.07556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.381468"
                                 y3="0.280036"
                                 z3="0.029042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.120303"
                                 y3="-1.123463"
                                 z3="0.012492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.117729"
                                 y3="0.75641"
                                 z3="0.01004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.394555"
                                 y3="-0.643151"
                                 z3="-0.00674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.720243"
                                 y3="1.248545"
                                 z3="0.028376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.286211"
                                 y3="-1.6452"
                                 z3="-0.006276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.743637"
                                 y3="0.764854"
                                 z3="0.046777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.19185"
                                 y3="-2.037259"
                                 z3="0.013827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.825973"
                                 y3="-0.180958"
                                 z3="0.048221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.185665"
                                 y3="1.687443"
                                 z3="0.00926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.520122"
                                 y3="-1.563792"
                                 z3="0.031735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.737387"
                                 y3="-1.090937"
                                 z3="-0.024113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.519105"
                                 y3="1.231676"
                                 z3="-0.008068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.795528"
                                 y3="-0.159359"
                                 z3="-0.024776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.248187"
                                 y3="0.262868"
                                 z3="0.066264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.968506"
                                 y3="-3.107381"
                                 z3="0.000895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.356117"
                                 y3="-2.267088"
                                 z3="0.033201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.945253"
                                 y3="2.754705"
                                 z3="0.022375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.922746"
                                 y3="-2.169553"
                                 z3="-0.036888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.343189"
                                 y3="1.952572"
                                 z3="-0.00864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.832805"
                                 y3="-0.509883"
                                 z3="-0.038231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.072726"
                                 y3="2.591987"
                                 z3="0.058751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.056451"
                                 y3="-0.506549"
                                 z3="0.083602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                        </bondArray>
                        <formula concise="C15H8O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.15749999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H8O5/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(14(11)18)15(19)20/h1-6,18-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,13,16,9,8,7,14,6,11,10,12,20,3,2,1,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,20.1/rA:28OO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s1s6;s7;s12;s8;s13s14;s9;s15;s17s18;s4s5s14;s13;s16;s15;s17;s18;s19;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.508494 0.000000 6.108424 5.519103 0.000000 4.301177 6.539997 6.952792 0.000000 2.783359 5.288304 7.573373 2.319951 0.000000 2.432102 2.403480 3.701473 4.875423 4.464958 0.000000 3.729020 3.696938 2.415107 5.011153 5.239725 1.427687 0.000000 4.326464 2.411942 3.699414 7.417934 6.846948 2.544264 2.922792 0.000000 5.176220 3.702945 2.414783 7.521529 7.387419 2.925724 2.560387 1.426774 0.000000 2.845327 1.299041 4.220067 6.209793 5.419234 1.466894 2.516583 1.481723 2.526474 0.000000 4.979361 4.247805 1.271313 6.459388 6.726249 2.547339 1.500281 2.541539 1.494166 2.948777 0.000000 1.358566 2.833956 4.904655 3.746515 3.026091 1.445983 2.490407 3.861550 4.371496 2.510976 3.871841 0.000000 4.214645 4.857920 2.845631 4.107305 4.929223 2.454956 1.408275 4.331041 3.847891 3.801687 2.508964 2.856114 0.000000 2.427790 4.270211 5.125176 2.393538 2.467656 2.487667 2.865352 5.031929 5.241236 3.823548 4.365436 1.437363 2.473337 0.000000 5.196833 2.834625 4.874924 8.688670 7.885950 3.834791 4.339426 1.416795 2.461255 2.504256 3.835972 5.015036 5.747700 6.295413 0.000000 3.701398 5.069769 4.255254 2.699678 3.700411 2.823748 2.439957 5.185891 5.000311 4.290596 3.807392 2.454740 1.410247 1.416350 6.567117 0.000000 6.560780 4.868527 2.857191 8.864845 8.802213 4.341354 3.858001 2.457060 1.415631 3.818257 2.513124 5.787107 5.019397 6.626537 2.832826 6.275598 0.000000 6.571598 4.243501 5.100178 9.865466 9.217375 4.992255 5.203000 2.448022 2.833494 3.799074 4.327589 6.280355 6.580382 7.479898 1.409286 7.574096 2.450688 0.000000 7.156577 5.084499 4.266270 9.943772 9.623837 5.195888 5.009619 2.830274 2.449296 4.311957 3.810955 6.604542 6.275086 7.621882 2.450204 7.449454 1.409787 1.418333 0.000000 2.907587 5.239306 6.577560 1.416771 1.249246 3.866936 4.354794 6.385267 6.704642 5.065401 5.854532 2.554435 3.825510 1.489966 7.569334 2.514774 8.100021 8.820970 9.054024 0.000000 5.307815 5.814912 2.499057 4.728833 5.871809 3.438023 2.157664 4.945079 4.169253 4.671908 2.687335 3.949321 1.093257 3.466464 6.344095 2.188864 5.119776 6.995811 6.474225 4.703101 0.000000 4.574497 6.136706 4.917972 2.265199 3.931742 3.916171 3.432026 6.253405 5.975701 5.382974 4.683963 3.434086 2.176522 2.152491 7.644200 1.092481 7.190578 8.617550 8.419929 2.682827 2.531368 0.000000 4.983113 2.478331 5.826037 8.838065 7.755338 4.146216 4.943472 2.162899 3.442316 2.686861 4.702384 5.093701 6.330768 6.475016 1.094083 6.965618 3.926652 2.190332 3.452175 7.612934 7.048548 8.057654 0.000000 7.297425 5.823255 2.508464 9.142670 9.340350 4.952887 4.176480 3.438247 2.160134 4.684408 2.688345 6.381664 5.116558 7.036118 3.927064 6.471645 1.094501 3.453235 2.191523 8.525928 4.980491 7.279854 5.020689 0.000000 7.339510 4.899271 6.172556 10.836146 10.052953 5.964100 6.269943 3.440166 3.928387 4.676393 5.422458 7.185878 7.656761 8.443364 2.173827 8.613832 3.441190 1.094900 2.181845 9.739363 8.089543 9.668775 2.528730 4.360089 0.000000 8.251551 6.155657 4.926978 10.962357 10.706249 6.264638 5.984860 3.925254 3.440976 5.406922 4.686309 7.683401 7.188976 8.665455 3.440618 8.419442 2.174535 2.181684 1.094985 10.111106 7.280547 9.355702 4.358803 2.530382 2.510834 0.000000 1.044873 1.551976 6.069358 5.316449 3.805125 2.413263 3.835860 3.681131 4.742620 2.240647 4.850007 1.946454 4.630997 3.280733 4.353682 4.400703 6.058712 5.755301 6.481767 3.938071 5.700615 5.368905 4.021438 6.901895 6.448051 7.570824 0.000000 4.826369 7.203132 7.945853 0.994398 2.366095 5.729497 5.968542 8.271500 8.452594 7.000500 7.430968 4.496464 5.100224 3.247038 9.499255 3.691352 9.811849 10.717846 10.858073 1.965229 5.714749 3.223948 9.574457 10.117533 11.662229 11.889881 5.868480 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8124114 0.2093408 0.1664504</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= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9316 NPrTT= 49272 LenC2= 8139 LenP2D= 27120.</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= 216 RedAO= T EigKep= 1.42D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28.</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">-951.029477174471</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.128488453095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099011278624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.231607744724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103119291629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.562626422348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.668981322376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.308925301261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.746298878913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.356248338591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047323037330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.368660325019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012411986428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.369091857704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000431532685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.369141208850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049351146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.369157418620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016209770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.369158545777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001127157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.369135931782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022613995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.369136078556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.369136033120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.369136143695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.369136149206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.369136149518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.369136149505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.369136149544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-951.369136150</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">9.480653962198e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.095099557449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.760176828899e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   939524096 MDV=   664728165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728165 LenY=   664681068</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.16161537e+00 -3.11315909e-01 2.19815442e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005660604 0.044850766 0.002139809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014067061 0.080712748 0.003126820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016085725 -0.080268795 -0.001865164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010050103 -0.025146534 0.016779132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017350837 0.062630055 -0.033302086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003079874 0.000549173 0.000051597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019040959 -0.003181935 -0.000468192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010572957 0.003945635 0.000160574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006803798 -0.006655594 -0.000228511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012154724 -0.068076286 -0.002528729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019842567 0.071493217 0.001753004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004083123 -0.008332405 -0.002907854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008908364 -0.014939887 -0.000212479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005249259 0.007143480 -0.000183447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003998190 0.013253038 0.000401269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001937657 -0.015318542 -0.000063077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009122676 -0.009674859 -0.000297053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003055168 0.014352137 0.000398537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008364833 -0.012100867 -0.000385426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009816582 -0.040414222 0.021185767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001940299 0.001492203 -0.000119004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001547174 0.003306711 0.000152925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001349759 -0.000951801 -0.000016780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001883007 0.000102967 0.000006690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002100256 0.001611066 0.000031951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002579571 -0.000645181 -0.000033386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010027528 -0.022722045 -0.000467614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003080867 0.002985756 -0.003109273</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080712748</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021015534</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">-951.389406415502</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389488372664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081957163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389488306250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000066414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389488679642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000373392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389433443156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055236486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389433531635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389433523190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389433623346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389433641781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389433642237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389433642283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389433642279</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">-951.389433642</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">9.470250019900e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.064512650594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.745430584362e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   939524096 MDV=   664728165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728165 LenY=   664681068</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=  23436 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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.470250019900D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4023.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T08:30:44.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O C C C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.370129 -0.268529 -0.141876 -0.444344 -0.176211 -0.002118 0.314930 0.288153 0.248190 -0.022120 -0.238587 0.034060 -0.429553 0.182711 -0.372039 -0.305658 -0.373823 -0.228698 -0.225740 0.092321 0.291170 0.280338 0.289535 0.289762 0.246196 0.246202 0.412210 0.383647</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13232 0.85936 0.95315 0.89710 1.22943 1.00468 1.21635 0.36556 0.20516 0.47554 1.13249 0.85923 0.96247 0.90210 1.29797 1.05450 1.02574 0.44534 0.23323 0.39899 1.13255 0.85912 0.97823 0.86906 1.34174 1.06382 0.95131 0.41835 0.21722 0.34644 1.13236 0.85939 0.95156 0.89461 1.00512 1.16570 1.27269 0.24157 0.40610 0.52623 1.13256 0.85910 0.98103 0.85679 1.27695 1.08543 1.00306 0.39991 0.23815 0.36483 1.17421 0.81377 0.73846 0.49947 0.89738 0.91510 0.83533 -0.03472 -0.10616 0.27186 1.17437 0.81369 0.75465 0.49548 0.92049 0.92091 0.75854 -0.08895 -0.31523 0.21573 1.17433 0.81373 0.75191 0.48393 0.90906 0.92475 0.78248 -0.09378 -0.26665 0.22673 1.17434 0.81371 0.75195 0.49483 0.92331 0.91089 0.77491 -0.04404 -0.30145 0.22557 1.17454 0.81360 0.78335 0.38189 0.94971 0.84939 0.69261 0.11962 0.08849 0.18008 1.17455 0.81361 0.78436 0.39535 0.93433 0.86705 0.68689 0.33235 0.08336 0.18733 1.17446 0.81370 0.77323 0.38017 0.94808 0.81288 0.75761 0.09348 0.02746 0.17113 1.17434 0.81397 0.75037 0.57918 0.91274 0.96636 0.74591 0.07101 0.19498 0.21398 1.17429 0.81391 0.75002 0.47312 0.88326 0.92213 0.81647 -0.05490 -0.17652 0.24982 1.17439 0.81396 0.75644 0.56533 0.91739 0.96596 0.72486 0.03368 0.20159 0.21086 1.17443 0.81391 0.75735 0.59202 0.96110 0.93051 0.70343 0.08376 0.06544 0.20995 1.17439 0.81396 0.75643 0.56842 0.91332 0.97033 0.72434 0.05011 0.19165 0.20933 1.17443 0.81410 0.75809 0.54256 0.93738 0.92824 0.73255 0.07930 0.02367 0.23400 1.17443 0.81410 0.75846 0.54270 0.94952 0.91652 0.73111 0.13916 -0.03810 0.23358 1.17462 0.81383 0.80158 0.24598 0.88593 0.82152 0.73661 0.14631 0.09246 0.17499 0.50866 0.19570 0.50917 0.19449 0.50945 0.19498 0.50924 0.19670 0.51423 0.24049 0.51423 0.24070 0.43533 0.17081 0.47157 0.14030</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O C C C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.338642 -0.312064 -0.177852 -0.455335 -0.197807 -0.004694 0.350335 0.293530 0.275968 -0.033296 -0.259193 0.047805 -0.422832 0.148409 -0.364455 -0.291890 -0.372284 -0.224311 -0.221497 0.106174 0.295640 0.296337 0.295570 0.294055 0.245278 0.245068 0.393857 0.388127</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.30569794e+00 -5.53437536e-01 -1.53102635e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3188 -1.4067 -0.0389</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6048</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.5571 -124.5555 -114.8723</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.0092 0.0375 -0.2686</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.7712 -15.2272 -5.5440 -18.0092 0.0375 -0.2686</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.4345 6.4072 -7.5765 -20.6260 -41.3632 -2.8197 9.8810 1.1650 -2.9787 -0.9561</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4631.1820 -1670.0647 -117.3903 -290.3039 -15.7048 -114.7696 -8.6355 -29.2278 -6.7018 -1336.7754 -1084.3861 -291.6117 -5.7462 -12.0636 18.6517</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">-951.3894336</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.168E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.242E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.4428556,-11.3210231,-4.1218325,-13.3893914,0.0278738,-0.1996673</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H8O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3056979 -0.5534375 -0.0153103</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="1.99449355"
                        y3="2.09996244"
                        z3="0.06276718">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000088697 -0.000093610 -0.000010612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004609 -0.000030724 0.000000221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006857 -0.000002698 0.000010390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000084400 0.000081203 -0.000006511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000046501 -0.000006850 -0.000000862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003286 0.000007176 -0.000005224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007785 -0.000039544 0.000009358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000015298 0.000006856 0.000006449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002030 0.000000320 0.000008128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000018433 0.000025590 -0.000015202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000632 0.000004199 -0.000024617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002811 0.000062612 0.000028996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000033697 0.000006330 0.000004278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006434 -0.000048720 -0.000007043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000016104 0.000008177 -0.000000310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000017873 0.000030370 -0.000002898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001615 0.000002008 0.000000971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001484 0.000008622 -0.000000747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000517 0.000008571 0.000001219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000145291 -0.000082517 -0.000005177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003821 -0.000003604 0.000002873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003139 -0.000011626 0.000002284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003005 0.000004573 -0.000001274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003978 0.000006861 0.000001689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000719 0.000007056 0.000000290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002724 0.000012398 0.000001751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000078931 0.000066811 0.000000618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000013870 -0.000029840 0.000000964</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.47771295"
                        y3="2.52465541"
                        z3="0.04349622"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.52136612"
                        y3="-2.89448402"
                        z3="-0.02139194"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.12368762"
                        y3="-0.8510007"
                        z3="0.0721451"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.69577499"
                        y3="1.42914184"
                        z3="0.07556023"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.38146793"
                        y3="0.28003624"
                        z3="0.02904216"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.12030287"
                        y3="-1.12346284"
                        z3="0.01249171"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.11772931"
                        y3="0.75640971"
                        z3="0.01003967"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.39455533"
                        y3="-0.64315061"
                        z3="-0.00673977"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.72024296"
                        y3="1.24854532"
                        z3="0.02837617"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.28621052"
                        y3="-1.64520047"
                        z3="-0.00627622"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.74363674"
                        y3="0.76485364"
                        z3="0.04677719"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.19185021"
                        y3="-2.03725911"
                        z3="0.01382666"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.82597293"
                        y3="-0.18095765"
                        z3="0.04822138"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.18566466"
                        y3="1.68744264"
                        z3="0.00926033"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.52012162"
                        y3="-1.56379226"
                        z3="0.0317354"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7373869"
                        y3="-1.0909368"
                        z3="-0.02411323"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.51910489"
                        y3="1.23167586"
                        z3="-0.00806829"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.7955285"
                        y3="-0.15935928"
                        z3="-0.02477612"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.2481868"
                        y3="0.26286802"
                        z3="0.06626407"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.96850613"
                        y3="-3.10738088"
                        z3="0.00089454"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.35611703"
                        y3="-2.26708808"
                        z3="0.03320076"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.94525332"
                        y3="2.75470506"
                        z3="0.02237451"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.9227457"
                        y3="-2.16955274"
                        z3="-0.03688799"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.34318888"
                        y3="1.95257246"
                        z3="-0.00863975"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.83280528"
                        y3="-0.50988324"
                        z3="-0.03823094"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.07272639"
                        y3="2.59198725"
                        z3="0.05875064"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.05645149"
                        y3="-0.50654921"
                        z3="0.08360234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.15749999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H8O5/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(14(11)18)15(19)20/h1-6,18-19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,13,16,9,8,7,14,6,11,10,12,20,3,2,1,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,20.1/rA:28OO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s1s6;s7;s12;s8;s13s14;s9;s15;s17s18;s4s5s14;s13;s16;s15;s17;s18;s19;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235576</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H8O5)]</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="1.99449"
                        y3="2.09996"
                        z3="0.06277"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.47771"
                        y3="2.52466"
                        z3="0.0435"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.52137"
                        y3="-2.89448"
                        z3="-0.02139"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.12369"
                        y3="-0.8510"
                        z3="0.07215"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.69578"
                        y3="1.42914"
                        z3="0.07556"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.38147"
                        y3="0.28004"
                        z3="0.02904"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1203"
                        y3="-1.12346"
                        z3="0.01249"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.11773"
                        y3="0.75641"
                        z3="0.01004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.39455"
                        y3="-0.64315"
                        z3="-0.00674"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.72024"
                        y3="1.24855"
                        z3="0.02838"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.28621"
                        y3="-1.6452"
                        z3="-0.00628"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.74364"
                        y3="0.76485"
                        z3="0.04678"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.19185"
                        y3="-2.03726"
                        z3="0.01383"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.82597"
                        y3="-0.18096"
                        z3="0.04822"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.18567"
                        y3="1.68744"
                        z3="0.00926"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.52012"
                        y3="-1.56379"
                        z3="0.03174"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.73739"
                        y3="-1.09094"
                        z3="-0.02411"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.5191"
                        y3="1.23168"
                        z3="-0.00807"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.79553"
                        y3="-0.15936"
                        z3="-0.02478"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.24819"
                        y3="0.26287"
                        z3="0.06626"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.96851"
                        y3="-3.10738"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.35612"
                        y3="-2.26709"
                        z3="0.0332"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.94525"
                        y3="2.75471"
                        z3="0.02238"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.92275"
                        y3="-2.16955"
                        z3="-0.03689"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.34319"
                        y3="1.95257"
                        z3="-0.00864"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.83281"
                        y3="-0.50988"
                        z3="-0.03823"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.07273"
                        y3="2.59199"
                        z3="0.05875"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.05645"
                        y3="-0.50655"
                        z3="0.0836"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
               </bondArray>
               <formula concise="C15H8O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.15749999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H8O5/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(14(11)18)15(19)20/h1-6,18-19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,13,16,9,8,7,14,6,11,10,12,20,3,2,1,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,20.1/rA:28OO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s1s6;s7;s12;s8;s13s14;s9;s15;s17s18;s4s5s14;s13;s16;s15;s17;s18;s19;s1;s4;/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-31774.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=000235576-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">000235576</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000147 0.000033 0.012125 0.002335</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.451062e-07</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">1420.6676350408</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="1.994494"
                                 y3="2.099962"
                                 z3="0.062767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.477713"
                                 y3="2.524655"
                                 z3="0.043496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.521366"
                                 y3="-2.894484"
                                 z3="-0.021392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.123688"
                                 y3="-0.851001"
                                 z3="0.072145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.695775"
                                 y3="1.429142"
                                 z3="0.07556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.381468"
                                 y3="0.280036"
                                 z3="0.029042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.120303"
                                 y3="-1.123463"
                                 z3="0.012492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.117729"
                                 y3="0.75641"
                                 z3="0.01004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.394555"
                                 y3="-0.643151"
                                 z3="-0.00674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.720243"
                                 y3="1.248545"
                                 z3="0.028376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.286211"
                                 y3="-1.6452"
                                 z3="-0.006276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.743637"
                                 y3="0.764854"
                                 z3="0.046777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.19185"
                                 y3="-2.037259"
                                 z3="0.013827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.825973"
                                 y3="-0.180958"
                                 z3="0.048221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.185665"
                                 y3="1.687443"
                                 z3="0.00926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.520122"
                                 y3="-1.563792"
                                 z3="0.031735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.737387"
                                 y3="-1.090937"
                                 z3="-0.024113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.519105"
                                 y3="1.231676"
                                 z3="-0.008068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.795528"
                                 y3="-0.159359"
                                 z3="-0.024776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.248187"
                                 y3="0.262868"
                                 z3="0.066264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.968506"
                                 y3="-3.107381"
                                 z3="0.000895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.356117"
                                 y3="-2.267088"
                                 z3="0.033201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.945253"
                                 y3="2.754705"
                                 z3="0.022375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.922746"
                                 y3="-2.169553"
                                 z3="-0.036888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.343189"
                                 y3="1.952572"
                                 z3="-0.00864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.832805"
                                 y3="-0.509883"
                                 z3="-0.038231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.072726"
                                 y3="2.591987"
                                 z3="0.058751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.056451"
                                 y3="-0.506549"
                                 z3="0.083602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                        </bondArray>
                        <formula concise="C15H8O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.15749999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H8O5/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(14(11)18)15(19)20/h1-6,18-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,13,16,9,8,7,14,6,11,10,12,20,3,2,1,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,20.1/rA:28OO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s1s6;s7;s12;s8;s13s14;s9;s15;s17s18;s4s5s14;s13;s16;s15;s17;s18;s19;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.508494 0.000000 6.108424 5.519102 0.000000 4.301177 6.539998 6.952792 0.000000 2.783358 5.288304 7.573373 2.319951 0.000000 2.432102 2.403480 3.701472 4.875423 4.464958 0.000000 3.729020 3.696938 2.415107 5.011153 5.239725 1.427687 0.000000 4.326464 2.411942 3.699414 7.417934 6.846948 2.544264 2.922792 0.000000 5.176220 3.702945 2.414782 7.521529 7.387418 2.925724 2.560387 1.426774 0.000000 2.845328 1.299040 4.220067 6.209794 5.419234 1.466894 2.516583 1.481722 2.526473 0.000000 4.979360 4.247804 1.271313 6.459389 6.726250 2.547339 1.500281 2.541539 1.494165 2.948776 0.000000 1.358565 2.833956 4.904656 3.746515 3.026091 1.445983 2.490408 3.861550 4.371496 2.510976 3.871841 0.000000 4.214645 4.857919 2.845631 4.107306 4.929223 2.454956 1.408275 4.331041 3.847890 3.801686 2.508964 2.856115 0.000000 2.427790 4.270211 5.125176 2.393538 2.467657 2.487667 2.865352 5.031929 5.241236 3.823548 4.365436 1.437363 2.473337 0.000000 5.196834 2.834625 4.874924 8.688671 7.885950 3.834791 4.339427 1.416796 2.461256 2.504257 3.835971 5.015037 5.747701 6.295414 0.000000 3.701397 5.069768 4.255254 2.699678 3.700411 2.823747 2.439957 5.185891 5.000311 4.290596 3.807393 2.454740 1.410248 1.416350 6.567118 0.000000 6.560781 4.868527 2.857191 8.864845 8.802213 4.341355 3.858001 2.457061 1.415631 3.818257 2.513123 5.787107 5.019397 6.626537 2.832827 6.275598 0.000000 6.571599 4.243501 5.100178 9.865467 9.217375 4.992255 5.203000 2.448022 2.833494 3.799074 4.327589 6.280356 6.580382 7.479898 1.409286 7.574097 2.450688 0.000000 7.156577 5.084498 4.266270 9.943772 9.623837 5.195888 5.009619 2.830274 2.449296 4.311956 3.810954 6.604541 6.275085 7.621881 2.450203 7.449454 1.409787 1.418333 0.000000 2.907586 5.239306 6.577560 1.416771 1.249246 3.866936 4.354794 6.385267 6.704642 5.065401 5.854532 2.554435 3.825510 1.489966 7.569334 2.514774 8.100021 8.820971 9.054024 0.000000 5.307815 5.814911 2.499057 4.728833 5.871810 3.438023 2.157664 4.945079 4.169253 4.671908 2.687336 3.949321 1.093257 3.466464 6.344095 2.188865 5.119775 6.995811 6.474224 4.703101 0.000000 4.574496 6.136706 4.917972 2.265199 3.931742 3.916171 3.432026 6.253404 5.975700 5.382974 4.683963 3.434086 2.176522 2.152491 7.644200 1.092481 7.190578 8.617550 8.419929 2.682827 2.531368 0.000000 4.983114 2.478331 5.826037 8.838065 7.755337 4.146216 4.943472 2.162899 3.442316 2.686861 4.702383 5.093701 6.330767 6.475016 1.094083 6.965618 3.926652 2.190332 3.452175 7.612934 7.048548 8.057654 0.000000 7.297425 5.823255 2.508464 9.142671 9.340351 4.952887 4.176480 3.438248 2.160134 4.684408 2.688345 6.381664 5.116558 7.036118 3.927065 6.471646 1.094502 3.453235 2.191523 8.525929 4.980491 7.279854 5.020689 0.000000 7.339511 4.899271 6.172556 10.836146 10.052953 5.964100 6.269943 3.440166 3.928387 4.676393 5.422457 7.185878 7.656761 8.443364 2.173827 8.613832 3.441190 1.094900 2.181845 9.739364 8.089543 9.668775 2.528730 4.360088 0.000000 8.251551 6.155657 4.926978 10.962358 10.706249 6.264638 5.984860 3.925254 3.440976 5.406921 4.686308 7.683401 7.188975 8.665455 3.440617 8.419442 2.174534 2.181684 1.094985 10.111106 7.280547 9.355702 4.358803 2.530382 2.510833 0.000000 1.044874 1.551975 6.069357 5.316450 3.805125 2.413263 3.835860 3.681130 4.742620 2.240647 4.850007 1.946453 4.630996 3.280733 4.353682 4.400703 6.058711 5.755301 6.481766 3.938071 5.700614 5.368905 4.021437 6.901895 6.448051 7.570823 0.000000 4.826368 7.203132 7.945852 0.994397 2.366095 5.729496 5.968542 8.271499 8.452593 7.000499 7.430968 4.496464 5.100224 3.247037 9.499254 3.691351 9.811849 10.717846 10.858072 1.965228 5.714749 3.223948 9.574456 10.117533 11.662229 11.889881 5.868480 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H8O5</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="-1.903264"
                                 y3="-2.065248"
                                 z3="0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.567586"
                                 y3="-2.498195"
                                 z3="0.000925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.629857"
                                 y3="2.917713"
                                 z3="-0.001649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.022559"
                                 y3="0.896182"
                                 z3="0.007597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.602293"
                                 y3="-1.38534"
                                 z3="-0.006775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.283936"
                                 y3="-0.250614"
                                 z3="-0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.017951"
                                 y3="1.152078"
                                 z3="-0.000777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.213728"
                                 y3="-0.735334"
                                 z3="0.000438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.495362"
                                 y3="0.663367"
                                 z3="-0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.814499"
                                 y3="-1.222837"
                                 z3="0.000447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.390408"
                                 y3="1.669153"
                                 z3="-0.000845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.647819"
                                 y3="-0.730914"
                                 z3="-0.000456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.086412"
                                 y3="2.069481"
                                 z3="-0.001066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.726963"
                                 y3="0.218539"
                                 z3="-0.000432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.278515"
                                 y3="-1.669967"
                                 z3="0.001081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.416364"
                                 y3="1.600413"
                                 z3="-0.000633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.839783"
                                 y3="1.106701"
                                 z3="-0.000181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.613571"
                                 y3="-1.218621"
                                 z3="0.001108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.894773"
                                 y3="0.171556"
                                 z3="0.000478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.150755"
                                 y3="-0.220569"
                                 z3="-0.000492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.859391"
                                 y3="3.138907"
                                 z3="-0.001525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.249988"
                                 y3="2.30652"
                                 z3="-0.000526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.034435"
                                 y3="-2.736476"
                                 z3="0.001585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.028848"
                                 y3="2.184749"
                                 z3="-0.000771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.435217"
                                 y3="-1.942295"
                                 z3="0.00161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.933293"
                                 y3="0.51864"
                                 z3="0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.983143"
                                 y3="-2.560364"
                                 z3="0.000454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.956531"
                                 y3="0.554831"
                                 z3="0.006667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                        </bondArray>
                        <formula concise="C15H8O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.15749999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H8O5/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(14(11)18)15(19)20/h1-6,18-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,13,16,9,8,7,14,6,11,10,12,20,3,2,1,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,20.1/rA:28OO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s1s6;s7;s12;s8;s13s14;s9;s15;s17s18;s4s5s14;s13;s16;s15;s17;s18;s19;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8124115 0.2093408 0.1664504</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= 9316 NPrTT= 49272 LenC2= 8139 LenP2D= 27120.</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= 216 RedAO= T EigKep= 1.42D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28.</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">-951.047118215464</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.040832008293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006286207171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.863851456159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.176980552134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.407062710320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.456788745839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.281331406609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.874268696290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.084863472613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.196467933997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.305682341260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220818868647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.331659083725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025976742465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.387164378750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055505295025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389089358852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001924980102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389427698911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000338340059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389482023523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054324612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389491083523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009060001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389496431936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005348413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389437943288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058488648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389427209590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010733698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389438716648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011507058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389439240038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000523390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389439264718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389439281854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389439283768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389439283952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389439284027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.389439284028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-951.389439284</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.470249658992e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.064512582190e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.745430541966e+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=279905332.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161518 IEndB=      161518 NGot=   939524096 MDV=   664727813</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727813 LenY=   664680716</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=  23436 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523596 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=279752368.</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= 23436 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.17D-14 1.15D-09 XBig12= 1.29D+03 2.65D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.17D-14 1.15D-09 XBig12= 2.91D+02 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.17D-14 1.15D-09 XBig12= 1.36D+00 1.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.17D-14 1.15D-09 XBig12= 1.14D-03 3.43D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.17D-14 1.15D-09 XBig12= 3.86D-07 5.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.17D-14 1.15D-09 XBig12= 3.14D-11 5.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.17D-14 1.15D-09 XBig12= 7.59D-15 8.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 439 with 87 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 199.15 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">328.858 -4.758 202.543 0.015 0.013 66.047</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">648.510 21.106 586.581 0.073 0.097 100.090</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">PT2025.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T08:39:29.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.81275 -18.80049 -18.79386 -18.77973 -18.77076 -10.04649 -10.02399 -10.01609 -10.01413 -9.95821 -9.95658 -9.95550 -9.95505 -9.95324 -9.94624 -9.94475 -9.94443 -9.94152 -9.94065 -9.93596 -1.01941 -1.00567 -0.97308 -0.97114 -0.93869 -0.82753 -0.81381 -0.76019 -0.72489 -0.71937 -0.71097 -0.64989 -0.63416 -0.60780 -0.59208 -0.55756 -0.55107 -0.52028 -0.51035 -0.49413 -0.47317 -0.45463 -0.45177 -0.43623 -0.42707 -0.41730 -0.41498 -0.41165 -0.40595 -0.40369 -0.39449 -0.38168 -0.37595 -0.36985 -0.36584 -0.34643 -0.34318 -0.34253 -0.33704 -0.32355 -0.31826 -0.27940 -0.27155 -0.26382 -0.26183 -0.25175 -0.23407 -0.23176 -0.22725</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.16143 -0.11256 -0.09354 -0.06424 -0.04269 -0.01424 0.01254 0.03569 0.07471 0.07777 0.08121 0.09658 0.10767 0.11449 0.12545 0.13298 0.13720 0.14725 0.15410 0.16866 0.17062 0.17204 0.18141 0.18671 0.19412 0.21021 0.21403 0.22237 0.22329 0.24452 0.24477 0.25588 0.25992 0.26420 0.26467 0.27130 0.28357 0.28784 0.29805 0.30337 0.31556 0.31819 0.32240 0.32943 0.33700 0.34168 0.34868 0.34907 0.35045 0.35627 0.36689 0.37031 0.37053 0.38196 0.39140 0.39676 0.39826 0.40043 0.42853 0.43996 0.45235 0.45352 0.45775 0.46853 0.47139 0.47761 0.48830 0.50162 0.50944 0.52607 0.53770 0.54397 0.54725 0.56620 0.58762 0.59327 0.60225 0.60903 0.63621 0.64983 0.65092 0.65642 0.66562 0.71719 0.73474 0.74275 0.74343 0.76030 0.77967 0.78833 0.79099 0.81036 0.82768 0.84120 0.84855 0.86987 0.88169 0.90309 0.93590 0.94862 0.95468 0.96752 0.98109 0.99531 1.02504 1.03265 1.05118 1.06777 1.09400 1.09618 1.12950 1.13518 1.14715 1.17550 1.18838 1.20526 1.20954 1.24422 1.28865 1.30225 1.43695 1.46279 1.58356 1.61976 1.69845 1.72189 1.76306 22.19496 22.41055 22.46297 22.49486 22.54434 22.55333 22.57399 22.59654 22.63888 22.67510 22.68332 22.69702 22.72401 22.75741 22.76589 41.45353 41.50608 41.52725 41.54079 41.54252</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O C C C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.338640 -0.312065 -0.177850 -0.455334 -0.197809 -0.004716 0.350348 0.293542 0.275952 -0.033286 -0.259195 0.047807 -0.422836 0.148392 -0.364460 -0.291882 -0.372274 -0.224313 -0.221497 0.106180 0.295641 0.296337 0.295571 0.294055 0.245279 0.245068 0.393858 0.388127</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.055217 -0.312065 -0.177850 -0.067207 -0.197809 -0.004716 0.350348 0.293542 0.275952 -0.033286 -0.259195 0.047807 -0.127195 0.148392 -0.068889 0.004455 -0.078219 0.020966 0.023571 0.106180</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.30763174e+00 5.49084926e-01 2.70019630e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.28857847e+02 -4.75757941e+00 2.02543480e+02 1.54226682e-02 1.29292543e-02 6.60467883e+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">-8.2676 0.0008 0.0009 0.0012 5.2902 9.0789 17.3881 40.9499 83.4221</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">17.2425 40.9450 83.4217 105.6101 140.6047 142.1107 182.0768 232.3550 256.8750 268.3204 271.3655 317.1924 364.7653 387.5668 419.7580 426.4704 429.8297 435.8907 475.7354 486.0026 528.2814 558.0365 582.1455 589.3983 604.5359 651.6930 660.7028 679.0150 711.3764 716.9435 726.0504 776.5928 788.2062 805.1641 850.0285 877.9175 898.4496 938.1646 942.0878 983.0699 998.3277 999.7852 1011.6766 1018.0412 1039.1109 1049.5859 1089.7521 1153.9239 1172.1018 1176.8308 1195.7931 1226.6699 1268.3441 1295.7870 1308.7025 1312.9179 1361.7803 1392.9005 1406.1171 1418.8852 1440.1971 1448.8190 1474.7427 1529.0960 1558.4370 1569.4946 1593.0771 1606.0850 1619.2156 1656.4034 2635.3775 3141.2236 3155.3977 3166.1815 3168.5698 3175.6681 3189.2226 3534.2631</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">12.2909 7.3571 6.9126 6.0415 6.8801 7.6786 7.0613 6.4895 6.0242 9.2389 5.7160 8.0132 7.8565 8.0899 3.3541 11.1682 5.1143 9.5625 9.7093 3.4221 6.6639 4.4255 7.8948 1.3499 5.2239 6.7656 4.6639 6.4251 4.8600 6.8795 2.6736 5.4299 7.0020 1.6697 2.4551 7.7038 1.5408 7.4951 1.9832 1.0661 5.4341 1.3964 1.4012 1.3795 2.0386 3.1569 2.1930 1.7468 1.2585 1.6763 2.1848 1.8004 1.8588 2.0876 4.7580 4.0220 3.7839 8.4847 8.5782 3.2099 3.1570 2.8685 2.8690 5.6122 5.0646 7.2562 5.8049 5.3054 4.8411 9.0728 1.0744 1.0866 1.0904 1.0949 1.0898 1.1002 1.0955 1.0643</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0022 0.0073 0.0283 0.0397 0.0801 0.0914 0.1379 0.2064 0.2342 0.3919 0.2480 0.4750 0.6159 0.7160 0.3482 1.1968 0.5567 1.0705 1.2947 0.4762 1.0957 0.8120 1.5764 0.2763 1.1248 1.6929 1.1995 1.7454 1.4491 2.0834 0.8304 1.9294 2.5630 0.6378 1.0452 3.4983 0.7328 3.8868 1.0371 0.6071 3.1910 0.8224 0.8450 0.8424 1.2969 2.0490 1.5344 1.3704 1.0187 1.3678 1.8407 1.5961 1.7618 2.0652 4.8013 4.0848 4.1343 9.6990 9.9928 3.8074 3.8580 3.5476 3.6764 7.7313 7.2472 10.5313 8.6800 8.0632 7.4784 14.6665 4.3965 6.3171 6.3967 6.4671 6.4467 6.5372 6.5651 7.8326</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.8725 2.3159 3.5599 0.0144 0.5030 0.9990 0.0332 0.3051 0.4665 0.2944 2.5149 4.8754 0.9519 11.1646 2.0089 8.5601 2.8840 22.3615 3.4215 14.9369 30.3327 0.9242 17.0407 110.6766 36.2796 4.8240 27.6949 11.4468 27.5832 4.2348 43.0475 33.1240 8.8910 30.4150 3.7958 13.2873 23.0063 91.8124 4.9285 130.2364 210.9221 6.1399 0.3869 0.1338 4.3745 303.8742 21.6640 31.8149 23.0909 10.8580 2.3057 26.2519 49.8624 361.1270 208.8082 17.9944 173.3488 0.3105 18.3973 204.8133 80.5511 4.2192 31.8150 75.7817 104.6950 5.2304 48.3392 30.1782 116.6102 278.3087 254.9053 3.3530 5.0426 2.4368 1.0458 24.3272 0.0792 58.7799</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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