<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096506</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.2376"
                        y3="-0.6320"
                        z3="0.0296"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.7232"
                        y3="2.1496"
                        z3="-0.1032"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.3437"
                        y3="-2.8290"
                        z3="0.1515"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.2608"
                        y3="-0.1007"
                        z3="0.0209"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.0884"
                        y3="-2.5895"
                        z3="0.1477"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.3063"
                        y3="3.1334"
                        z3="-0.1603"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.5608"
                        y3="-0.6918"
                        z3="0.0312"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7163"
                        y3="0.8093"
                        z3="-0.0398"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1221"
                        y3="-0.4500"
                        z3="0.0243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0541"
                        y3="0.4866"
                        z3="-0.0389"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.1074"
                        y3="0.9349"
                        z3="-0.0413"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.8532"
                        y3="1.9987"
                        z3="-0.1042"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9179"
                        y3="-1.5939"
                        z3="0.0878"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6024"
                        y3="1.7495"
                        z3="-0.0976"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4981"
                        y3="0.1775"
                        z3="-0.0199"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.9010"
                        y3="-0.2110"
                        z3="0.0221"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3078"
                        y3="-1.4728"
                        z3="0.0864"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.4017"
                        y3="1.0796"
                        z3="0.5470"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.9669"
                        y3="-1.0183"
                        z3="-0.5696"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.7656"
                        y3="0.7876"
                        z3="0.5641"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.3307"
                        y3="-1.3103"
                        z3="-0.5523"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.2301"
                        y3="-0.4074"
                        z3="0.0145"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.2426"
                        y3="2.6215"
                        z3="-0.1636"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.0778"
                        y3="2.0105"
                        z3="1.0048"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.2894"
                        y3="-1.7363"
                        z3="-1.0254"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.4559"
                        y3="1.4970"
                        z3="1.0128"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6870"
                        y3="-2.2418"
                        z3="-0.9837"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0703"
                        y3="2.8644"
                        z3="-0.1466"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.0515"
                        y3="-3.4956"
                        z3="0.1893"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.4921"
                        y3="0.8431"
                        z3="-0.0281"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.0212"
                        y3="-2.3132"
                        z3="0.1365"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.0345"
                        y3="0.0416"
                        z3="0.4601"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <formula concise="C 15 H 10 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.1562999999998</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/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,14,15,22,12,10,8,11,16,17,13,9,7,6,2,4,5,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s8;s1;s2s8;s6s8;s3s9;s10s12;s10;s4s11;s5s13s16;s15;s15;s18;s19;s7s20s21;s14;s18;s19;s20;s21;s2;s3;s4;s5;s7;/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-26724.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=000096506.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000096506</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 10 10 11 12 13 14 15 15 16 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">9 10 11 28 13 29 16 30 17 31 12 22 32 9 11 12 13 14 15 16 14 17 23 18 19 17 20 24 21 25 22 26 22 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3718 1.3866 1.3633 0.9691 1.3635 0.973 1.3643 0.973 1.3639 0.9729 1.2231 1.3609 0.9727 1.3939 1.3968 1.471 1.3949 1.3425 1.4768 1.3953 1.4768 1.3952 1.0838 1.397 1.3971 1.3958 1.3949 1.0868 1.3948 1.0873 1.3949 1.0868 1.3948 1.0866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">9 11 13 16 17 22 9 9 11 1 1 8 1 1 14 2 2 8 6 6 8 3 3 9 10 10 12 10 10 18 4 4 11 5 5 13 15 15 20 15 15 21 18 18 22 19 19 22 7 7 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 4 5 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 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 28 29 30 31 32 11 12 12 8 13 13 14 15 15 8 16 16 8 14 14 9 17 17 12 23 23 18 19 19 11 17 17 13 16 16 20 24 24 21 25 25 22 26 26 22 27 27 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">118.4523 110.7889 108.4237 108.3861 108.4031 108.9068 120.3871 118.8411 120.7718 122.8568 117.16 119.9832 124.2575 113.9714 121.7639 122.0085 118.4827 119.5089 122.329 121.4589 116.2121 120.3103 119.8804 119.8093 119.3771 124.1097 116.4994 120.1653 120.1439 119.6908 120.0305 119.7844 120.1851 119.9386 119.935 120.1265 120.1476 122.0924 117.7464 120.1585 121.4026 118.437 120.0057 119.3061 120.6875 120.001 119.6791 120.3198 119.9874 120.0163 119.9964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">10 10 9 9 28 28 29 29 30 30 31 31 32 32 11 11 12 12 9 9 12 12 9 9 11 11 1 1 8 8 1 1 15 15 1 1 14 14 2 2 8 8 6 6 8 8 3 3 9 9 10 10 19 19 10 10 18 18 4 4 11 11 15 15 24 24 15 15 25 25 18 18 26 26 19 19 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 2 2 3 3 4 4 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">9 9 10 10 11 11 13 13 16 16 17 17 22 22 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">8 13 14 15 8 16 9 17 11 17 13 16 20 21 1 13 1 13 2 16 2 16 6 14 6 14 3 17 3 17 12 23 12 23 18 19 18 19 4 17 4 17 10 23 10 23 5 16 5 16 20 24 20 24 21 25 21 25 5 13 5 13 22 26 22 26 22 27 22 27 7 21 7 21 7 20 7 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-0.3463 179.7052 0.6834 179.7198 0.2038 -179.7931 -179.998 0.0172 -0.0122 -179.9884 -179.9975 -0.011 -0.0071 179.9765 -179.9644 -0.0174 -0.0255 179.9216 -179.9888 0.008 0.0735 -179.9297 -179.8959 0.1063 0.0428 -179.955 -0.0112 179.9736 -179.9612 0.0236 -0.6028 -179.1997 -179.5672 1.8359 -149.0615 30.9761 30.0018 -149.9606 0.0159 179.992 -179.981 -0.0049 -179.8063 -1.1044 0.1916 178.8935 -0.0492 179.9643 179.9659 -0.0206 -179.9653 1.4117 -0.0028 -178.6257 179.9743 0.4903 0.0118 -179.4723 0.0009 179.9874 -179.9752 0.0113 -0.0062 -179.713 178.6756 -1.0313 -0.0117 -179.886 179.4875 -0.3868 179.9899 0.0063 -0.3074 179.709 -179.981 0.0026 -0.1075 179.8761</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">173</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11628 NPrTT= 61218 LenC2= 9699 LenP2D= 31481.</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= 240 RedAO= T EigKep= 6.87D-05 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 12 out of a maximum of 173</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="90">0.00175 0.01371 0.01770 0.01799 0.01820 0.02010 0.02021 0.02093 0.02123 0.02141 0.02146 0.02147 0.02150 0.02151 0.02151 0.02152 0.02154 0.02155 0.02157 0.02158 0.02160 0.02165 0.02167 0.02170 0.02171 0.02198 0.02354 0.03874 0.10635 0.12968 0.14909 0.16000 0.16000 0.16003 0.16012 0.16027 0.16130 0.17156 0.17331 0.19842 0.21943 0.22722 0.23735 0.23864 0.24502 0.24983 0.25000 0.25000 0.25000 0.25002 0.25035 0.25075 0.25207 0.25928 0.27117 0.29896 0.32653 0.33742 0.35042 0.35136 0.35199 0.35211 0.35304 0.35752 0.39623 0.42025 0.42179 0.42230 0.44366 0.45341 0.45857 0.46381 0.46473 0.46485 0.46544 0.46594 0.48069 0.49226 0.51576 0.52045 0.52283 0.52539 0.52769 0.52785 0.52849 0.53270 0.54272 0.57274 0.69815 0.84300</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.15917652D-06.</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">0.00165950 0.00000142 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000139 0.00000109 0.00000109</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="163">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="163">2.65354 2.64482 2.62019 1.97880 2.64140 1.87710 2.65116 1.87597 2.64654 1.87418 2.46768 2.64365 1.87043 2.69033 2.68810 2.76049 2.66190 2.62299 2.78184 2.65630 2.73358 2.68036 2.06151 2.68764 2.69530 2.66579 2.65561 2.06778 2.65173 2.06558 2.68068 2.07364 2.67449 2.06634 2.09428 1.83858 1.89370 1.89943 1.91664 1.94497 2.09127 2.09818 2.09374 2.10487 2.05995 2.11837 2.11307 1.94994 2.22018 2.13581 2.06569 2.08168 2.09891 2.15523 2.02905 2.11425 2.11708 2.05185 2.12694 2.10298 2.05326 2.11607 2.09958 2.06754 2.14491 2.04402 2.09426 2.02615 2.12809 2.12894 2.11104 2.10306 2.06908 2.11166 2.07751 2.09402 2.08819 2.09293 2.10207 2.08888 2.11828 2.07603 2.14535 2.03878 2.09905 0.00145 -3.14092 -0.00045 3.13938 -0.00026 3.14114 3.14097 -0.00098 0.00032 -3.14117 -3.14063 0.00108 0.00023 3.14139 3.14125 0.00045 -0.00140 3.14099 3.14094 -0.00045 0.00040 -3.14099 -3.14047 0.00037 0.00007 3.14091 0.00037 -3.14088 3.14118 -0.00006 -0.00059 3.13851 -3.14013 -0.00103 3.12844 -0.01411 -0.01504 3.12559 0.00037 -3.14133 -3.14141 0.00007 3.14143 0.00225 0.00061 -3.13856 0.00014 -3.14157 3.14138 -0.00033 3.13968 -0.00317 -0.00097 3.13937 -3.13952 0.00163 0.00114 -3.14090 0.00010 -3.14136 -3.14139 0.00033 0.00002 3.14109 -3.14034 0.00072 -0.00035 3.14148 -3.14149 0.00033 -3.14125 0.00079 0.00088 -3.14027 3.14139 -0.00063 -0.00043 3.14074</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="163">0.00003 0.00004 -0.00026 -0.00034 -0.00007 -0.00005 -0.00008 -0.00004 -0.00002 -0.00003 0.00007 0.00002 -0.00004 -0.00002 0.00001 0.00021 0.00000 -0.00006 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00008 0.00004 -0.00006 0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00036 0.00004 -0.00002 0.00001 -0.00001 -0.00012 -0.00009 0.00021 0.00006 -0.00011 0.00005 0.00003 0.00004 -0.00007 0.00000 -0.00009 0.00008 0.00022 -0.00024 0.00002 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00008 0.00008 0.00000 0.00008 -0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00001 -0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="163">-0.00004 -0.00007 -0.00010 0.00020 0.00007 0.00005 0.00002 0.00005 0.00002 0.00006 -0.00007 0.00000 0.00008 0.00014 0.00023 0.00021 0.00003 -0.00005 -0.00007 0.00004 -0.00003 0.00002 0.00009 0.00003 -0.00007 0.00000 0.00001 0.00005 0.00008 0.00001 0.00007 0.00003 0.00007 0.00000 0.00012 -0.00067 -0.00004 -0.00007 0.00014 0.00019 -0.00006 0.00002 0.00005 -0.00009 0.00009 0.00000 -0.00006 0.00023 -0.00017 0.00012 -0.00012 0.00001 0.00031 -0.00018 -0.00011 -0.00013 0.00011 0.00003 0.00013 -0.00003 -0.00010 -0.00017 0.00014 0.00003 0.00025 -0.00025 0.00000 -0.00017 0.00013 0.00004 0.00000 -0.00012 0.00013 -0.00002 0.00003 -0.00002 0.00003 0.00003 -0.00006 0.00004 -0.00015 0.00011 0.00009 -0.00002 -0.00007 0.00052 0.00039 -0.00044 0.00038 -0.00022 -0.00001 0.00007 0.00006 0.00001 -0.00007 0.00007 0.00001 -0.00004 -0.00004 -0.00015 -0.00001 -0.00029 -0.00015 0.00017 -0.00004 0.00031 0.00010 0.00034 -0.00002 0.00021 -0.00016 0.00013 0.00013 -0.00001 0.00000 0.00013 0.00030 -0.00083 -0.00066 -0.00042 -0.00030 0.00047 0.00059 -0.00017 -0.00010 0.00003 0.00010 -0.00028 -0.00045 0.00010 -0.00007 0.00002 0.00008 0.00001 0.00007 -0.00009 -0.00017 -0.00020 -0.00028 0.00002 -0.00010 0.00013 0.00001 0.00001 -0.00005 -0.00006 -0.00012 0.00008 0.00002 0.00015 0.00009 0.00007 0.00009 0.00019 0.00021 0.00013 0.00012 0.00019 0.00019 -0.00020 -0.00020 -0.00022 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="163">0.00008 0.00014 -0.00004 -0.00103 -0.00010 -0.00008 -0.00007 -0.00007 -0.00001 -0.00007 -0.00004 0.00006 -0.00011 -0.00014 -0.00021 0.00025 0.00000 -0.00003 0.00010 -0.00010 0.00008 -0.00010 -0.00010 -0.00009 0.00011 -0.00006 0.00000 -0.00004 -0.00011 -0.00002 -0.00012 -0.00005 -0.00008 0.00000 -0.00020 -0.00042 0.00017 0.00003 -0.00009 -0.00022 -0.00029 -0.00019 0.00048 0.00027 -0.00042 0.00015 0.00009 -0.00016 0.00006 0.00000 -0.00026 0.00027 0.00027 -0.00033 0.00006 0.00015 -0.00019 0.00005 -0.00004 -0.00011 0.00015 0.00008 -0.00008 0.00000 -0.00037 0.00039 -0.00002 0.00035 -0.00019 -0.00016 0.00001 0.00013 -0.00014 -0.00002 -0.00002 0.00004 -0.00006 -0.00005 0.00011 -0.00004 0.00023 -0.00019 -0.00017 0.00005 0.00012 -0.00029 -0.00021 0.00032 -0.00043 0.00023 0.00001 0.00002 0.00009 -0.00012 -0.00006 -0.00009 -0.00005 0.00043 0.00029 0.00009 0.00001 0.00014 0.00006 -0.00020 0.00003 -0.00025 -0.00003 -0.00033 -0.00001 -0.00028 0.00004 0.00000 -0.00006 0.00008 0.00002 -0.00019 -0.00049 0.00068 0.00039 -0.00222 -0.00221 -0.00302 -0.00301 0.00020 0.00014 -0.00002 -0.00008 0.00037 0.00066 0.00003 0.00032 -0.00009 -0.00014 -0.00003 -0.00007 -0.00001 -0.00011 -0.00002 -0.00012 0.00009 0.00024 0.00010 0.00025 0.00000 0.00005 0.00006 0.00011 0.00002 -0.00003 0.00011 0.00006 -0.00017 -0.00027 -0.00032 -0.00042 -0.00023 -0.00009 -0.00018 -0.00004 0.00030 0.00017 0.00040 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="163">0.00003 0.00007 -0.00014 -0.00083 -0.00003 -0.00003 -0.00005 -0.00002 0.00002 -0.00001 -0.00011 0.00005 -0.00003 0.00000 0.00002 0.00046 0.00003 -0.00008 0.00003 -0.00006 0.00006 -0.00008 -0.00001 -0.00006 0.00004 -0.00006 0.00002 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 0.00000 -0.00008 -0.00110 0.00014 -0.00004 0.00005 -0.00003 -0.00035 -0.00017 0.00053 0.00018 -0.00033 0.00015 0.00004 0.00007 -0.00011 0.00011 -0.00039 0.00027 0.00057 -0.00052 -0.00005 0.00001 -0.00009 0.00007 0.00009 -0.00014 0.00006 -0.00009 0.00007 0.00002 -0.00012 0.00014 -0.00002 0.00019 -0.00006 -0.00012 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00005 0.00000 0.00008 -0.00008 -0.00008 0.00003 0.00004 0.00023 0.00017 -0.00013 -0.00005 0.00001 -0.00001 0.00009 0.00015 -0.00012 -0.00013 -0.00003 -0.00003 0.00039 0.00025 -0.00007 -0.00001 -0.00015 -0.00009 -0.00003 -0.00001 0.00005 0.00007 0.00001 -0.00003 -0.00007 -0.00011 0.00013 0.00007 0.00007 0.00002 -0.00006 -0.00018 -0.00015 -0.00028 -0.00263 -0.00251 -0.00255 -0.00243 0.00002 0.00004 0.00001 0.00002 0.00009 0.00021 0.00014 0.00026 -0.00007 -0.00006 -0.00001 0.00000 -0.00010 -0.00028 -0.00022 -0.00040 0.00011 0.00014 0.00023 0.00025 0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00001 0.00026 0.00016 -0.00010 -0.00018 -0.00013 -0.00021 -0.00010 0.00003 0.00000 0.00014 0.00010 -0.00003 0.00018 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="163">2.65357 2.64488 2.62005 1.97797 2.64137 1.87707 2.65111 1.87595 2.64656 1.87417 2.46757 2.64371 1.87040 2.69033 2.68813 2.76095 2.66193 2.62290 2.78188 2.65624 2.73364 2.68028 2.06150 2.68758 2.69534 2.66572 2.65563 2.06779 2.65170 2.06557 2.68063 2.07362 2.67447 2.06634 2.09420 1.83749 1.89384 1.89939 1.91668 1.94494 2.09092 2.09801 2.09426 2.10504 2.05963 2.11851 2.11310 1.95001 2.22007 2.13593 2.06531 2.08195 2.09948 2.15471 2.02899 2.11427 2.11700 2.05192 2.12702 2.10284 2.05332 2.11598 2.09965 2.06756 2.14479 2.04415 2.09424 2.02633 2.12803 2.12882 2.11105 2.10306 2.06907 2.11163 2.07752 2.09404 2.08815 2.09291 2.10212 2.08888 2.11836 2.07595 2.14528 2.03881 2.09910 0.00168 -3.14074 -0.00058 3.13933 -0.00025 3.14113 3.14107 -0.00083 0.00021 -3.14129 -3.14065 0.00105 0.00062 -3.14154 3.14118 0.00044 -0.00155 3.14090 3.14092 -0.00046 0.00046 -3.14092 -3.14046 0.00034 0.00000 3.14080 0.00050 -3.14080 3.14126 -0.00005 -0.00065 3.13833 -3.14028 -0.00130 3.12581 -0.01662 -0.01759 3.12316 0.00039 -3.14130 -3.14140 0.00009 3.14152 0.00246 0.00075 -3.13831 0.00007 3.14155 3.14137 -0.00034 3.13957 -0.00345 -0.00119 3.13897 -3.13941 0.00176 0.00136 -3.14065 0.00011 -3.14137 -3.14140 0.00032 0.00012 3.14107 -3.14008 0.00088 -0.00045 3.14129 3.14156 0.00012 -3.14135 0.00082 0.00088 -3.14013 3.14149 -0.00066 -0.00025 3.14079</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">0.000357 0.000063 0.007998 0.001660</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.002291e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 10 10 11 12 13 14 15 15 16 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">9 10 11 28 13 29 16 30 17 31 12 22 32 9 11 12 13 14 15 16 14 17 23 18 19 17 20 24 21 25 22 26 22 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4042 1.3996 1.3865 1.0471 1.3978 0.9933 1.4029 0.9927 1.4005 0.9918 1.3058 1.399 0.9898 1.4237 1.4225 1.4608 1.4086 1.388 1.4721 1.4057 1.4465 1.4184 1.0909 1.4222 1.4263 1.4107 1.4053 1.0942 1.4032 1.0931 1.4186 1.0973 1.4153 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">9 11 13 16 17 22 9 9 11 1 1 8 1 1 14 2 2 8 6 6 8 3 3 9 10 10 12 10 10 18 4 4 11 5 5 13 15 15 20 15 15 21 18 18 22 19 19 22 7 7 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 4 5 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 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 28 29 30 31 32 11 12 12 8 13 13 14 15 15 8 16 16 8 14 14 9 17 17 12 23 23 18 19 19 11 17 17 13 16 16 20 24 24 21 25 25 22 26 26 22 27 27 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">119.9933 105.3431 108.501 108.8293 109.8152 111.4388 119.8211 120.2167 119.9622 120.5999 118.0267 121.3734 121.0698 111.7235 127.2067 122.373 118.3555 119.2715 120.2586 123.4856 116.2558 121.1377 121.3 117.5623 121.8644 120.4922 117.6433 121.2416 120.297 118.4614 122.8942 117.1134 119.9923 116.0897 121.9308 121.9795 120.9538 120.4967 118.5494 120.9893 119.0325 119.9782 119.6444 119.9159 120.4397 119.6841 121.3683 118.9476 122.9197 116.8133 120.267</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">10 10 9 9 28 28 29 29 30 30 31 31 32 32 11 11 12 12 9 9 12 12 9 9 11 11 1 1 8 8 1 1 15 15 1 1 14 14 2 2 8 8 6 6 8 8 3 3 9 9 10 10 19 19 10 10 18 18 4 4 11 11 15 15 24 24 15 15 25 25 18 18 26 26 19 19 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 2 2 3 3 4 4 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">9 9 10 10 11 11 13 13 16 16 17 17 22 22 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">8 13 14 15 8 16 9 17 11 17 13 16 20 21 1 13 1 13 2 16 2 16 6 14 6 14 3 17 3 17 12 23 12 23 18 19 18 19 4 17 4 17 10 23 10 23 5 16 5 16 20 24 20 24 21 25 21 25 5 13 5 13 22 26 22 26 22 27 22 27 7 21 7 21 7 20 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">0.0828 -179.9613 -0.026 179.8733 -0.0147 179.9741 179.9646 -0.0561 0.0184 -179.9755 -179.9448 0.0622 0.0132 -180.0116 179.9802 0.0258 -0.0802 179.9654 179.9628 -0.0258 0.0231 -179.9655 -179.9355 0.0214 0.004 179.9609 0.0209 -179.9591 179.9765 -0.0035 -0.0339 179.8237 -179.9163 -0.0588 179.2467 -0.8085 -0.8617 179.0831 0.0211 -179.9851 -179.9898 0.004 179.9904 0.129 0.035 -179.8264 0.008 180.0011 179.988 -0.019 179.8903 -0.1816 -0.0556 179.8726 -179.8812 0.0932 0.0651 -179.9605 0.0057 -179.987 -179.9885 0.0189 0.0013 179.9709 -179.9282 0.0414 -0.02 179.9933 180.0058 0.0191 -179.9803 0.0453 0.0502 -179.9242 179.9881 -0.0359 -0.0249</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.2376"
                                 y3="-0.6320"
                                 z3="0.0296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.7232"
                                 y3="2.1496"
                                 z3="-0.1032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.3437"
                                 y3="-2.8290"
                                 z3="0.1515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.2608"
                                 y3="-0.1007"
                                 z3="0.0209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.0884"
                                 y3="-2.5895"
                                 z3="0.1477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.3063"
                                 y3="3.1334"
                                 z3="-0.1603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.5608"
                                 y3="-0.6918"
                                 z3="0.0312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7163"
                                 y3="0.8093"
                                 z3="-0.0398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1221"
                                 y3="-0.4500"
                                 z3="0.0243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.0541"
                                 y3="0.4866"
                                 z3="-0.0389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.1074"
                                 y3="0.9349"
                                 z3="-0.0413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.8532"
                                 y3="1.9987"
                                 z3="-0.1042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.9179"
                                 y3="-1.5939"
                                 z3="0.0878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.6024"
                                 y3="1.7495"
                                 z3="-0.0976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4981"
                                 y3="0.1775"
                                 z3="-0.0199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.9010"
                                 y3="-0.2110"
                                 z3="0.0221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.3078"
                                 y3="-1.4728"
                                 z3="0.0864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.4017"
                                 y3="1.0796"
                                 z3="0.5470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.9669"
                                 y3="-1.0183"
                                 z3="-0.5696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.7656"
                                 y3="0.7876"
                                 z3="0.5641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.3307"
                                 y3="-1.3103"
                                 z3="-0.5523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.2301"
                                 y3="-0.4074"
                                 z3="0.0145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.2426"
                                 y3="2.6215"
                                 z3="-0.1636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.0778"
                                 y3="2.0105"
                                 z3="1.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.2894"
                                 y3="-1.7363"
                                 z3="-1.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.4559"
                                 y3="1.4970"
                                 z3="1.0128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.6870"
                                 y3="-2.2418"
                                 z3="-0.9837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0703"
                                 y3="2.8644"
                                 z3="-0.1466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.0515"
                                 y3="-3.4956"
                                 z3="0.1893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.4921"
                                 y3="0.8431"
                                 z3="-0.0281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.0212"
                                 y3="-2.3132"
                                 z3="0.1365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.0345"
                                 y3="0.0416"
                                 z3="0.4601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.1562999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,14,15,22,12,10,8,11,16,17,13,9,7,6,2,4,5,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s8;s1;s2s8;s6s8;s3s9;s10s12;s10;s4s11;s5s13s16;s15;s15;s18;s19;s7s20s21;s14;s18;s19;s20;s21;s2;s3;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.841784 0.000000 2.709645 5.523889 0.000000 5.524016 2.728271 4.775390 0.000000 4.749740 4.759768 2.755132 2.754038 0.000000 4.074055 2.610082 5.970664 5.111781 6.370756 0.000000 6.323483 10.670158 8.189213 11.836373 10.817592 8.749862 0.000000 2.428968 2.414140 3.662329 3.659954 4.148958 2.363062 8.412415 0.000000 1.371837 3.679660 2.392682 4.153415 3.659457 3.592877 7.686707 1.393922 0.000000 1.386590 5.058883 4.096206 6.342433 5.995208 3.548489 5.631810 2.789131 2.370034 0.000000 3.694486 1.363282 4.161100 2.390286 3.663260 2.844561 9.804361 1.396759 2.421501 4.185578 0.000000 2.851023 2.873964 4.859286 4.883653 5.619747 1.223107 7.888252 1.470973 2.466769 2.434852 2.493400 0.000000 2.361105 4.160454 1.363538 3.661844 2.388698 4.773151 8.526743 2.415014 1.394933 3.630057 2.797572 3.751963 0.000000 2.412634 4.344068 4.981166 6.149341 6.394583 2.358441 6.440424 2.502736 2.797599 1.342533 3.798600 1.476792 4.191015 0.000000 2.401583 6.526920 4.881378 7.763993 7.146073 4.819805 4.154976 4.261541 3.674447 1.476834 5.656478 3.815113 4.759256 2.463920 0.000000 4.159965 2.370600 3.662028 1.364267 2.389175 4.236832 10.472846 2.412003 2.789160 5.004336 1.395316 3.766671 2.418556 4.913095 6.411020 0.000000 3.644178 3.651067 2.387720 2.387710 1.363860 5.028314 9.899610 2.785099 2.413972 4.783421 2.419398 4.255902 1.395166 5.070181 6.036826 1.395765 0.000000 3.634392 7.234076 6.160552 8.758356 8.350050 5.184943 3.658390 5.158616 4.803921 2.491215 6.537233 4.401475 5.971316 2.949637 1.397016 7.434420 7.193350 0.000000 2.820877 7.416910 4.730739 8.299743 7.263639 5.971966 3.658371 5.055015 4.170804 2.491018 6.402438 4.889995 4.962334 3.670744 1.397097 6.940453 6.325248 2.415995 0.000000 4.775326 8.623228 7.111510 10.080319 9.485331 6.549466 2.386493 6.510007 6.040534 3.772193 7.897616 5.786562 7.111088 4.323810 2.419676 8.740762 8.397463 1.394912 2.789601 0.000000 4.189531 8.777124 5.916130 9.684450 8.544448 7.188595 2.386705 6.428186 5.550280 3.772073 7.786358 6.166287 6.287699 4.844517 2.419798 8.324619 7.666879 2.789825 1.394817 2.415920 0.000000 4.997572 9.312018 7.006980 10.495384 9.571507 7.435882 1.360854 7.052360 6.352350 4.270956 8.445045 6.542931 7.246175 5.106896 2.794122 9.133215 8.604416 2.416148 2.415874 1.394936 1.394780 0.000000 3.410662 4.988538 6.041207 7.052562 7.461299 2.599797 6.268904 3.471957 3.880879 2.146830 4.667127 2.187187 5.274615 1.083788 2.751375 5.874875 6.126331 2.746656 4.047986 4.037854 5.014629 5.010600 0.000000 4.000070 6.892069 6.610487 8.657798 8.558565 4.673189 4.514600 5.051482 4.965340 2.739880 6.364585 4.084456 6.228130 2.722317 2.178520 7.389480 7.331625 1.086769 3.415357 2.130345 3.875827 3.385163 2.259743 0.000000 2.557809 7.218174 3.972216 7.795861 6.540676 6.114854 4.522415 4.847383 3.794044 2.727716 6.101575 4.967370 4.354408 3.982158 2.171915 6.461025 5.712633 3.411590 1.087329 3.876616 2.138272 3.390440 4.563870 4.333797 0.000000 5.721012 9.269694 8.104978 10.880449 10.418327 7.055588 2.641058 7.281576 6.930947 4.637114 8.646224 6.426829 8.048740 4.985299 3.399431 9.562966 9.299482 2.147308 3.876318 1.086782 3.405370 2.162019 4.516671 2.432921 4.963387 0.000000 4.838945 9.528438 6.164643 10.225080 8.854863 8.092614 2.635080 7.155586 6.162163 4.640558 8.469487 7.032011 6.722543 5.779239 3.401942 8.881978 8.102673 3.876433 2.151087 3.402812 1.086622 2.157866 6.015658 4.962430 2.450664 4.307650 0.000000 4.816437 0.969072 5.956913 3.690280 5.555913 1.784445 10.268216 2.463363 3.848368 4.761954 1.932727 2.380497 4.610793 3.838506 6.184057 3.190080 4.349942 6.749324 7.190415 8.137538 8.506910 8.923411 4.319768 6.313003 7.117943 8.712639 9.324683 0.000000 3.669562 5.894779 0.973019 4.674753 2.229733 6.679909 9.058587 4.324004 3.188525 5.055170 4.560420 5.631110 1.909087 5.885284 5.851007 3.773222 2.383400 7.127257 5.647768 8.059723 6.786603 7.911336 6.956619 7.569141 4.838806 9.053467 6.953799 6.449836 0.000000 5.916816 2.200361 5.543086 0.972964 3.712684 4.773245 12.150384 3.775969 4.557604 6.555909 2.386503 4.781276 4.327506 6.161925 8.017879 1.909253 3.185541 8.915512 8.678290 10.274930 10.069723 10.794959 6.966868 8.710505 8.258308 11.016795 10.679132 3.156709 5.541598 0.000000 5.522032 4.653906 3.713527 2.228436 0.972925 6.599547 11.695416 4.550105 4.322856 6.691705 3.774175 6.001887 3.185943 6.941557 7.922621 2.384781 1.909063 9.089821 8.123120 10.275177 9.430710 10.427661 7.979757 9.221829 7.424803 11.182806 9.772875 5.540189 3.196870 3.195476 0.000000 6.843750 10.976752 8.861705 12.303965 11.434124 8.917010 0.972740 8.798623 8.183014 6.017658 10.193504 8.146440 9.108179 6.678313 4.563748 10.947183 10.459265 3.779184 4.327706 2.390657 3.187965 1.912072 6.371106 4.452947 5.280494 2.217125 3.578998 10.509199 9.754000 12.561706 12.287787 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6548628 0.1411676 0.1172755</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.79050 -18.75151 -9.99338 -9.99018 -9.98301 -9.98192 -9.98125 -9.97614 -9.97481 -9.97424 -9.92664 -9.92405 -9.92390 -9.92011 -9.91776 -9.91284 -9.91061 -1.04402 -1.02796 -1.00968 -1.00829 -0.99334 -0.98771 -0.97096 -0.81260 -0.80293 -0.75748 -0.72421 -0.70263 -0.69456 -0.68713 -0.63086 -0.62041 -0.59729 -0.58635 -0.56026 -0.55423 -0.53183 -0.51929 -0.51663 -0.49035 -0.48599 -0.47416 -0.46811 -0.44540 -0.43905 -0.43217 -0.41635 -0.40566 -0.39506 -0.39101 -0.38346 -0.38106 -0.37991 -0.35915 -0.35388 -0.35079 -0.34401 -0.34141 -0.33829 -0.33509 -0.32218 -0.31862 -0.31577 -0.31480 -0.30719 -0.27350 -0.24606 -0.24472 -0.21562 -0.20863 -0.20275 -0.17855</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.08809 -0.05564 -0.05063 -0.02057 -0.00583 0.00214 0.02568 0.04474 0.04912 0.06656 0.07947 0.08994 0.10380 0.11194 0.12152 0.13208 0.13828 0.14351 0.15031 0.15281 0.16772 0.17139 0.18210 0.19360 0.20572 0.20971 0.21560 0.21641 0.23462 0.23616 0.24263 0.25066 0.25606 0.25879 0.26645 0.27637 0.28020 0.28642 0.30123 0.30420 0.30557 0.31068 0.32037 0.32573 0.33837 0.34641 0.35256 0.35371 0.35872 0.36913 0.37280 0.38055 0.38502 0.38681 0.39260 0.39579 0.40103 0.40405 0.41461 0.41782 0.42412 0.42997 0.43822 0.45071 0.45961 0.46741 0.47010 0.48339 0.48911 0.49453 0.49743 0.49997 0.50794 0.53994 0.54994 0.55873 0.56678 0.59315 0.60429 0.61818 0.62420 0.63431 0.64050 0.65185 0.67062 0.67654 0.68663 0.69434 0.70694 0.71137 0.72445 0.74614 0.75157 0.75962 0.77360 0.79735 0.80304 0.81791 0.82675 0.83241 0.86327 0.87163 0.88180 0.89193 0.89568 0.90255 0.91071 0.93589 0.94393 0.96487 0.97114 0.99302 1.01261 1.02557 1.03444 1.04121 1.04580 1.06054 1.06570 1.07279 1.07796 1.09775 1.12562 1.14456 1.16344 1.17740 1.21272 1.22092 1.26171 1.31601 1.33560 1.37849 1.45467 1.64067 1.68462 1.71490 1.74054 1.74345 1.79157 1.83041 22.21089 22.37611 22.47456 22.51427 22.54868 22.56181 22.57196 22.58971 22.66731 22.68248 22.69914 22.70325 22.74405 22.79180 22.81681 41.48224 41.50492 41.50798 41.51707 41.53884 41.55246 41.56771</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </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>
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                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.125459"
                                 y3="-0.430772"
                                 z3="-0.033486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.080648"
                                 y3="0.579028"
                                 z3="0.060587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.152617"
                                 y3="0.965386"
                                 z3="0.042745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.908269"
                                 y3="2.054305"
                                 z3="0.14314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.898651"
                                 y3="-1.60475"
                                 z3="-0.123781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.523425"
                                 y3="1.847531"
                                 z3="0.144354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.511737"
                                 y3="0.234091"
                                 z3="0.053714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.933711"
                                 y3="-0.199816"
                                 z3="-0.047032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.309864"
                                 y3="-1.462393"
                                 z3="-0.128951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.513615"
                                 y3="1.241378"
                                 z3="0.119849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.922815"
                                 y3="-1.129744"
                                 z3="-0.018927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.878072"
                                 y3="0.905118"
                                 z3="0.115188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.282875"
                                 y3="-1.475117"
                                 z3="-0.023942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.26456"
                                 y3="-0.457888"
                                 z3="0.043532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.162068"
                                 y3="2.729024"
                                 z3="0.216283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.235676"
                                 y3="2.298304"
                                 z3="0.174431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.1606"
                                 y3="-1.911485"
                                 z3="-0.070766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.63684"
                                 y3="1.696175"
                                 z3="0.166355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.604944"
                                 y3="-2.518603"
                                 z3="-0.07933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.038131"
                                 y3="2.903241"
                                 z3="0.180393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.009081"
                                 y3="-3.551709"
                                 z3="-0.260738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.642558"
                                 y3="0.764621"
                                 z3="0.002154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.018271"
                                 y3="-2.442337"
                                 z3="-0.216851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.218304"
                                 y3="-0.097045"
                                 z3="0.084485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.1562999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,14,15,22,12,10,8,11,16,17,13,9,7,6,2,4,5,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s8;s1;s2s8;s6s8;s3s9;s10s12;s10;s4s11;s5s13s16;s15;s15;s18;s19;s7s20s21;s14;s18;s19;s20;s21;s2;s3;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.916707 0.000000 2.791541 5.648190 0.000000 5.622271 2.826413 4.854048 0.000000 4.803107 4.855682 2.761185 2.791425 0.000000 4.179822 2.559638 6.112709 5.165920 6.438329 0.000000 6.336673 10.843112 8.148219 11.958362 10.800424 9.052538 0.000000 2.456381 2.461311 3.750862 3.748089 4.206129 2.400326 8.512310 0.000000 1.404194 3.747405 2.444222 4.218633 3.673926 3.687790 7.739752 1.423661 0.000000 1.399576 5.140520 4.190952 6.462642 6.066635 3.681343 5.707839 2.828572 2.428055 0.000000 3.750460 1.386543 4.262318 2.466996 3.732886 2.831160 9.925261 1.422483 2.462608 4.250897 0.000000 2.874125 2.895980 4.944831 4.963001 5.666724 1.305841 8.059662 1.460786 2.500795 2.477711 2.496582 0.000000 2.411389 4.250586 1.397771 3.722743 2.391727 4.868693 8.533399 2.469633 1.408618 3.698527 2.864570 3.800104 0.000000 2.427047 4.337961 5.061592 6.203292 6.422704 2.425307 6.658696 2.469005 2.817997 1.388025 3.781771 1.446550 4.225706 0.000000 2.377184 6.608739 4.914634 7.859763 7.170789 4.984112 4.236150 4.291224 3.698492 1.472089 5.711377 3.875258 4.781670 2.562184 0.000000 4.221909 2.397849 3.752099 1.402933 2.457879 4.235688 10.556839 2.440214 2.817766 5.075626 1.405653 3.777635 2.474106 4.908597 6.460823 0.000000 3.695783 3.692216 2.454698 2.400451 1.400489 5.055997 9.930468 2.806411 2.417640 4.845608 2.438917 4.267184 1.418384 5.071922 6.066503 1.410673 0.000000 3.710996 7.375730 6.330767 8.964873 8.510690 5.363983 3.741483 5.262984 4.933620 2.522211 6.672389 4.496049 6.119839 3.051108 1.422237 7.587329 7.343851 0.000000 2.710578 7.499363 4.564265 8.314020 7.137519 6.192646 3.688305 5.062458 4.108199 2.513922 6.426838 4.984139 4.845943 3.827257 1.426291 6.919358 6.242519 2.447554 0.000000 4.835011 8.773498 7.239722 10.273204 9.613683 6.758431 2.475155 6.613172 6.152161 3.811790 8.031242 5.899420 7.230527 4.455552 2.460406 8.882270 8.526840 1.405288 2.825186 0.000000 4.113156 8.876524 5.751224 9.706457 8.415700 7.434511 2.397151 6.452650 5.508250 3.805380 7.826049 6.279548 6.183691 5.020137 2.462591 8.314999 7.593475 2.826974 1.403236 2.457466 0.000000 4.993395 9.444285 6.991419 10.605178 9.570718 7.678023 1.398961 7.120895 6.390540 4.310523 8.536661 6.665198 7.256368 5.272901 2.838481 9.202336 8.634786 2.441134 2.437019 1.418553 1.415279 0.000000 3.416246 4.993384 6.122737 7.124281 7.500677 2.675975 6.524632 3.454935 3.908897 2.157164 4.664445 2.178736 5.316507 1.090903 2.841255 5.883401 6.138839 2.784272 4.248017 4.140717 5.241369 5.197759 0.000000 4.122140 7.037796 6.878536 8.925582 8.813984 4.793921 4.624293 5.177541 5.148843 2.759170 6.527198 4.151241 6.456321 2.749619 2.190807 7.595378 7.555063 1.094223 3.447721 2.154516 3.921057 3.424923 2.118283 0.000000 2.321941 7.237926 3.587147 7.694894 6.254277 6.300640 4.562747 4.778178 3.604453 2.717757 6.043140 5.019084 4.071169 4.105705 2.177680 6.330166 5.489175 3.436208 1.093060 3.918225 2.167178 3.429370 4.755396 4.351808 0.000000 5.822666 9.450837 8.305456 11.134393 10.622158 7.267404 2.744284 7.420361 7.091722 4.692344 8.820652 6.554941 8.231884 5.115702 3.452049 9.758881 9.492485 2.171885 3.922509 1.097323 3.453481 2.189444 4.592696 2.475523 5.015544 0.000000 4.754515 9.636250 5.911755 10.213270 8.655325 8.367939 2.592041 7.181639 6.099070 4.694205 8.504872 7.166345 6.567637 5.980966 3.460714 8.847963 7.985125 3.920220 2.182232 3.440102 1.093462 2.167195 6.283182 5.014168 2.518628 4.346208 0.000000 4.796025 1.047137 6.036183 3.851216 5.657491 1.606612 10.352715 2.432808 3.849636 4.730820 1.946109 2.293118 4.659713 3.714903 6.159662 3.237707 4.385008 6.759499 7.199831 8.164742 8.532813 8.958269 4.203963 6.302907 7.090237 8.758557 9.374457 0.000000 3.769472 6.025480 0.993318 4.742950 2.230452 6.822850 9.023522 4.424470 3.251566 5.168430 4.669467 5.727330 1.954892 5.977414 5.904995 3.871054 2.464679 7.322479 5.499817 8.212034 6.630009 7.910130 7.052046 7.868895 4.484714 9.283469 6.696682 6.551330 0.000000 6.061943 2.330786 5.665719 0.992721 3.774048 4.855975 12.352719 3.909280 4.672731 6.726021 2.498351 4.908834 4.432450 6.261969 8.171698 1.962833 3.227730 9.169332 8.772381 10.522175 10.175034 10.975493 7.085736 9.011376 8.249614 11.318991 10.760924 3.374686 5.648183 0.000000 5.618909 4.800001 3.746558 2.292280 0.991774 6.709121 11.728466 4.659938 4.385659 6.811933 3.893665 6.102581 3.231445 7.017394 7.996092 2.496800 1.971464 9.299258 8.051268 10.452431 9.353290 10.475803 8.070141 9.526511 7.199953 11.437024 9.624500 5.714364 3.207469 3.274489 0.000000 6.961920 11.253938 8.956457 12.555803 11.555959 9.301792 0.989791 9.003244 8.351267 6.174825 10.425282 8.406720 9.243128 6.971826 4.718301 11.153264 10.618476 3.939206 4.419093 2.545969 3.244624 1.987209 6.684462 4.648345 5.375562 2.392356 3.566571 10.686691 9.858931 12.889958 12.462943 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6242963 0.1395252 0.1140394</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= 230 230 230 230 230 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11628 NPrTT= 61218 LenC2= 9652 LenP2D= 31234.</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= 240 RedAO= T EigKep= 8.62D-05 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 230 230 230 230 230 MxSgAt= 32 MxSgA2= 32.</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">-1102.47707348974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.58191574010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104842250355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.66049302874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078577288639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.03118526235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.629307766382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.75867904440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.727493782047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.80855825649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049879212087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.81125775160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002699495115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.81141193301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154181406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.81146269300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050759987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.81147225539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009562395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.81143053924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041716153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.81143061866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.81143070926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.81143090113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.81143093553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.81143093610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.81143093623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.81143093622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.81143093622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1102.81143094</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">1.099517642831e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.022733445203e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.100286629371e+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=425390594.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194294 IEndB=      194294 NGot=   939524096 MDV=   521132143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132143 LenY=   521074102</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=  28920 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">5.13971411e-01 -3.91586253e-02 2.93583705e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019662658 -0.002905029 -0.001948471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046098709 -0.010198112 0.000700066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022260119 -0.015041011 0.000410908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024710308 -0.019152673 0.001132196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003934666 -0.027702643 0.001443634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040855732 0.088488210 -0.004727980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020807621 -0.019455483 -0.007164347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017474628 0.017182305 -0.000978705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013413192 -0.011310558 -0.000394129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035034329 -0.018335539 0.003603984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008147002 -0.007702811 0.000368307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044646855 -0.071342865 0.004892830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000654164 -0.000860334 0.000167351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041485279 0.021469462 -0.000560646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026480267 -0.001821800 -0.000231641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017309782 0.014927212 -0.000876769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078841 0.024671157 -0.001298178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008902592 0.009525694 0.005466411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005569918 -0.012330906 -0.004143750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006883066 0.011943120 0.004379808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001035051 -0.013825986 -0.007444922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009961624 0.003523231 0.000304727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004539205 0.001110236 -0.001418050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004895293 0.003279091 0.001795396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005358321 -0.001239155 0.000041435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005526074 0.004621255 0.003329558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004191897 -0.003520873 -0.001464981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027760535 0.026463542 -0.001458887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010010285 -0.015619607 0.000920720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008327635 0.016886397 -0.000874094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018616424 -0.000241675 0.000108674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013096310 0.008516150 0.005919543</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.088488210</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018594974</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">-1102.84042998827</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84091699613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000487007861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090232516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014670969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84092101673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018691566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090606501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014951719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090065026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005414753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090675887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006108613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090681633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090689413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090689600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090689617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090689624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090689619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-1102.84090690</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.097928948268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.974365355508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.077145804649e+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=425390594.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194294 IEndB=      194294 NGot=   939524096 MDV=   521132143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132143 LenY=   521074102</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=  28920 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="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-18.846289 -18.819228 -18.815351 -18.811291 -18.801023 -18.782003 -18.753582 -10.007852 -9.994146 -9.992646 -9.992318 -9.990594 -9.982740 -9.980816 -9.980461 -9.939676 -9.935341 -9.934322 -9.932273 -9.925977 -9.922698 -9.922532 -1.033360 -1.007930 -0.994071 -0.988423 -0.973973 -0.965739 -0.932076 -0.808473 -0.797691 -0.755169 -0.725515 -0.703412 -0.692484 -0.686084 -0.627599 -0.617114 -0.589944 -0.579798 -0.559705 -0.549160 -0.527252 -0.514272 -0.509519 -0.484441 -0.479735 -0.469236 -0.454446 -0.440397 -0.431861 -0.430396 -0.417958 -0.400020 -0.399212 -0.388365 -0.380258 -0.378222 -0.368329 -0.362491 -0.348139 -0.347616 -0.343925 -0.340684 -0.334951 -0.332895 -0.324886 -0.316623 -0.314671 -0.307294 -0.305815 -0.271853 -0.250449 -0.244074 -0.218539 -0.212782 -0.204880 -0.181461 -0.106268 -0.067230 -0.056573 -0.026436 -0.012162 -0.010742 0.014468 0.032078 0.037991 0.056500 0.068811 0.082544 0.091925 0.095801 0.108743 0.116266 0.129423 0.130778 0.133747 0.141888 0.154076 0.162270 0.171342 0.174755 0.194006 0.200391 0.204296 0.211556 0.221235 0.233316 0.244439 0.245501 0.248126 0.253514 0.255253 0.263794 0.276676 0.276915 0.291955 0.295670 0.301231 0.304671 0.305426 0.321596 0.328551 0.339174 0.343659 0.345024 0.349721 0.354634 0.365777 0.370956 0.372436 0.375805 0.380957 0.383220 0.386554 0.399421 0.400395 0.412811 0.413563 0.422194 0.422599 0.429887 0.445616 0.447579 0.466772 0.470263 0.471520 0.488367 0.494658 0.498450 0.499006 0.521866 0.540651 0.550164 0.557552 0.579638 0.583094 0.589483 0.597406 0.623434 0.628668 0.641938 0.656441 0.670913 0.677725 0.688375 0.689549 0.712824 0.718841 0.741391 0.745241 0.759646 0.765492 0.791870 0.801834 0.814501 0.823181 0.829577 0.849517 0.860014 0.871589 0.878518 0.896004 0.898648 0.905876 0.946911 0.954677 0.971117 0.979171 0.986017 1.005339 1.020243 1.036782 1.043213 1.053707 1.058503 1.064107 1.081089 1.095040 1.102439 1.129255 1.142137 1.166457 1.182111 1.215607 1.239066 1.245813 1.301734 1.318969 1.428020 1.481758 1.626623 1.689693 1.704636 1.734591 1.737860 1.798987 1.819603 22.197822 22.376964 22.461258 22.496733 22.540422 22.550083 22.566073 22.576701 22.660388 22.684078 22.685081 22.690132 22.736180 22.767047 22.787071 41.476368 41.495735 41.500677 41.510691 41.534461 41.558717 41.560008</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">29.114823 29.117175 29.116730 29.117329 29.117000 29.116666 29.117887 15.955329 15.955488 15.957170 15.953897 15.954535 15.954352 15.953585 15.954098 15.953535 15.954439 15.950748 15.954369 15.954371 15.952005 15.954269 2.538855 2.460513 2.587302 2.542093 2.655520 2.581301 2.677526 1.607982 1.680563 1.774983 1.821268 1.632606 1.910087 1.864029 1.811010 1.786492 1.666132 1.679069 1.782919 1.882401 1.738714 1.419492 1.760570 1.777610 1.670869 1.844421 1.926621 1.640064 1.308015 1.679254 1.377979 1.412108 1.241315 1.677130 2.166912 1.346848 1.496153 1.833964 2.001285 2.318376 1.694900 2.182915 2.214251 1.688697 2.319457 1.996641 1.772762 2.188175 2.149853 1.709139 1.158337 1.975071 2.468525 1.789152 1.896854 2.049595 1.925442 1.656982 1.514654 1.920091 1.939383 2.049391 1.475326 2.045328 2.004766 2.085254 1.473870 1.878522 1.812076 1.886975 1.812367 2.067351 1.801795 2.367749 1.912818 1.833349 2.248337 1.620337 1.968398 2.762539 2.032032 1.625599 1.796797 1.452273 1.649378 1.234654 1.959044 2.297365 1.423552 1.269630 1.727383 1.767688 1.516089 1.377789 1.774401 1.242975 1.870001 1.362486 1.362672 1.942079 1.390253 2.285364 2.217800 1.452824 1.763861 1.958274 2.243378 1.470858 2.311508 2.194773 1.466941 2.192877 2.168360 2.450325 1.481095 2.015359 2.190639 1.559633 1.876526 2.304702 2.200483 2.315736 1.517959 1.629660 2.493261 2.219364 2.326703 1.656092 1.988981 2.764762 2.277332 2.463372 1.766281 2.600666 3.337593 3.058605 2.751628 2.540377 2.968061 2.357405 2.397545 2.456909 2.620971 2.609227 2.856495 2.459370 2.321028 2.277970 2.628894 2.451487 2.691007 2.648104 2.631133 2.552948 2.857772 2.477286 2.877303 2.800177 2.599139 2.584733 2.724104 2.707591 2.692831 2.694638 2.682272 2.866170 2.735588 2.862417 2.936254 2.818865 2.963328 2.827993 2.871714 2.807355 2.844595 2.874119 2.768089 2.927521 2.900354 2.848611 2.894759 2.871090 3.020844 2.757479 3.028650 2.848594 3.131538 2.976229 2.974131 5.070905 5.196513 5.027355 5.101969 5.108274 5.158292 5.305390 57.410751 57.406248 57.408532 57.411208 57.407621 57.406537 57.405980 57.402466 57.402085 57.399210 57.395590 57.399810 57.391091 57.382925 57.386791 105.847018 105.845788 105.845060 105.845515 105.842350 105.840407 105.844576</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.097928948268D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3767.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T07:41:24.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.218885 -0.443958 -0.395976 -0.453381 -0.441153 -0.284053 -0.401044 0.304385 0.070202 0.279313 -0.047840 0.184229 -0.030549 -0.484027 0.352028 -0.023969 0.002722 -0.364471 -0.353194 -0.446878 -0.360523 0.319644 0.273892 0.249936 0.271867 0.226949 0.258962 0.400375 0.385910 0.406104 0.404865 0.358520</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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                               size="240">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">1.13228 0.85937 0.94583 0.90308 1.02176 1.17647 1.24993 0.20347 0.32432 0.44616 1.13228 0.85948 0.94120 0.90774 1.18397 0.99778 1.27489 0.40147 0.23159 0.51572 1.13230 0.85944 0.94910 0.89970 1.16333 0.97196 1.31960 0.36908 0.21920 0.52198 1.13225 0.85954 0.94050 0.90340 1.01652 1.12578 1.32425 0.29152 0.33883 0.53275 1.13225 0.85953 0.94122 0.90264 1.03496 1.11442 1.31718 0.25459 0.37409 0.52964 1.13248 0.85926 0.96056 0.89583 1.23238 1.08427 1.06275 0.41083 0.29225 0.41789 1.13231 0.85943 0.94997 0.89751 0.98634 1.16102 1.30671 0.22628 0.37384 0.52400 1.17415 0.81389 0.73858 0.46036 0.90950 0.90359 0.86067 -0.17333 -0.21828 0.27626 1.17429 0.81381 0.76052 0.34574 0.73640 0.95640 0.87891 0.02420 0.01548 0.20597 1.17450 0.81368 0.77994 0.35483 0.88432 0.83460 0.78844 -0.09459 0.00364 0.19999 1.17430 0.81391 0.75742 0.33648 0.91306 0.81774 0.84339 0.06120 0.06436 0.20468 1.17450 0.81384 0.78116 0.28890 0.93156 0.85891 0.72297 -0.04536 0.05660 0.17825 1.17425 0.81398 0.75601 0.32381 0.89999 0.80433 0.88469 0.13997 0.06550 0.21216 1.17424 0.81402 0.73949 0.56103 0.91577 0.92434 0.82320 0.09172 0.12283 0.26973 1.17429 0.81390 0.74904 0.45776 0.88706 0.92390 0.81723 -0.12706 -0.26809 0.23202 1.17425 0.81397 0.75534 0.32794 0.75838 0.94344 0.88918 0.00497 0.10815 0.22662 1.17430 0.81398 0.76020 0.34067 0.89112 0.81290 0.86844 0.07910 -0.01462 0.22638 1.17438 0.81400 0.75229 0.56292 0.91597 0.94364 0.75145 0.04983 0.15638 0.22848 1.17439 0.81399 0.75416 0.56559 0.94357 0.93072 0.73223 0.08649 0.10943 0.22159 1.17431 0.81411 0.74304 0.54476 0.92831 0.90215 0.80708 0.16278 0.04911 0.27274 1.17434 0.81409 0.74862 0.55830 0.91244 0.93607 0.78260 0.02376 0.14972 0.24465 1.17449 0.81401 0.77908 0.32259 0.77598 0.95017 0.79140 -0.02835 -0.06057 0.19445 0.50956 0.24039 0.51707 0.25300 0.51024 0.19918 0.51263 0.26004 0.51017 0.23058 0.42728 0.17666 0.47296 0.13720 0.46580 0.12926 0.46673 0.12820 0.48293 0.15605</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.262671 -0.446111 -0.405687 -0.465331 -0.460513 -0.348500 -0.417396 0.254607 0.088283 0.260655 0.013462 0.238666 -0.074685 -0.436375 0.339955 -0.002246 0.047530 -0.349315 -0.332166 -0.398397 -0.344581 0.286742 0.250056 0.229925 0.290575 0.227332 0.259255 0.396068 0.389832 0.404938 0.405076 0.361020</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">1.04290735e+00 -3.00746669e-01 -1.64035177e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6508 -0.7644 -0.0417</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7591</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.2292 -129.1079 -130.1325</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.7440 1.8465 0.1857</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.9273 -12.9514 -13.9760 21.7440 1.8465 0.1857</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">101.7518 -68.6157 -5.0373 9.6241 57.7878 3.0473 -9.9837 -1.7385 -5.8811 1.8803</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6802.7523 -2029.3733 -140.8214 680.4500 15.3684 168.1744 -61.5800 -53.1708 -66.8988 -1723.5593 -1585.3121 -374.2422 -1.9289 -4.1600 3.8622</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">-1102.8409069</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.935E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.598E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">20.0198012,-9.6290202,-10.390781,16.1661375,1.3728123,0.1380781</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H10O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0429073 -0.3007467 -0.0164035</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.27273506"
                        y3="-0.56034178"
                        z3="-0.02844985">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000495 -0.000108526 0.000003148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000097987 0.000060450 0.000005575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000121106 0.000026994 0.000002375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000060336 0.000089149 0.000006696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000063234 0.000059294 0.000004205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000139454 0.000144811 0.000007113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000053894 0.000040069 -0.000009155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000114471 -0.000009895 0.000035666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000080604 0.000124588 -0.000017420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000056255 0.000069594 0.000007141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000022591 0.000122443 0.000002583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011138 -0.000084703 -0.000029520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000089225 0.000003883 -0.000004598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000078007 0.000066596 0.000022406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000074275 0.000083330 0.000029461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000094805 -0.000082195 -0.000009505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000055081 -0.000044660 -0.000002140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000106622 -0.000045617 -0.000032403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000040474 -0.000061540 0.000000310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000087175 -0.000043679 0.000000365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000059128 0.000015863 -0.000002234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000063420 -0.000005091 0.000004290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007337 -0.000020730 -0.000023326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018103 0.000001731 0.000002478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006813 0.000007585 -0.000007019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000018747 -0.000006006 0.000001616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000016595 0.000004728 0.000018857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000121292 -0.000359714 -0.000029247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000046614 0.000020594 0.000009596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000022761 -0.000023669 -0.000002591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000024037 -0.000008268 0.000004038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000029441 -0.000037407 0.000001239</array>
                     </property>
                  </atom>
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                        x3="-3.80106589"
                        y3="2.18839055"
                        z3="0.12195373"/>
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                        z3="-0.20563981"/>
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                        z3="-0.06026141"/>
                  <atom elementType="O"
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                        x3="-4.04825644"
                        y3="-2.64892287"
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                        x3="-1.46612404"
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                  <atom elementType="O"
                        id="a7"
                        x3="6.60154164"
                        y3="-0.86958856"
                        z3="0.03480832"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.73457226"
                        y3="0.85331686"
                        z3="0.04962277"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.12545871"
                        y3="-0.43077205"
                        z3="-0.03348563"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.08064792"
                        y3="0.57902794"
                        z3="0.06058725"/>
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                        z3="-0.12378129"/>
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                        z3="0.14435401"/>
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                        z3="0.05371409"/>
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                        y3="-0.19981576"
                        z3="-0.04703191"/>
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                        x3="-3.30986367"
                        y3="-1.46239335"
                        z3="-0.12895111"/>
                  <atom elementType="C"
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                        x3="3.5136153"
                        y3="1.24137752"
                        z3="0.11984881"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.92281522"
                        y3="-1.12974362"
                        z3="-0.01892687"/>
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                        x3="4.87807189"
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                        z3="-0.07076645"/>
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                        id="a30"
                        x3="-5.64255763"
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                        x3="-5.01827087"
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                        id="a32"
                        x3="7.21830388"
                        y3="-0.09704498"
                        z3="0.08448534"/>
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
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                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
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                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.1562999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,14,15,22,12,10,8,11,16,17,13,9,7,6,2,4,5,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s8;s1;s2s8;s6s8;s3s9;s10s12;s10;s4s11;s5s13s16;s15;s15;s18;s19;s7s20s21;s14;s18;s19;s20;s21;s2;s3;s4;s5;s7;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096506</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H10O7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.27274"
                        y3="-0.56034"
                        z3="-0.02845"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.80107"
                        y3="2.18839"
                        z3="0.12195"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.29542"
                        y3="-2.86299"
                        z3="-0.20564"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.33641"
                        y3="-0.17765"
                        z3="-0.06026"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.04826"
                        y3="-2.64892"
                        z3="-0.22002"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.46612"
                        y3="3.23244"
                        z3="0.22068"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.60154"
                        y3="-0.86959"
                        z3="0.03481"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.73457"
                        y3="0.85332"
                        z3="0.04962"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.12546"
                        y3="-0.43077"
                        z3="-0.03349"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.08065"
                        y3="0.57903"
                        z3="0.06059"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.15262"
                        y3="0.96539"
                        z3="0.04275"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.90827"
                        y3="2.0543"
                        z3="0.14314"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.89865"
                        y3="-1.60475"
                        z3="-0.12378"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.52343"
                        y3="1.84753"
                        z3="0.14435"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.51174"
                        y3="0.23409"
                        z3="0.05371"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.93371"
                        y3="-0.19982"
                        z3="-0.04703"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.30986"
                        y3="-1.46239"
                        z3="-0.12895"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.51362"
                        y3="1.24138"
                        z3="0.11985"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.92282"
                        y3="-1.12974"
                        z3="-0.01893"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.87807"
                        y3="0.90512"
                        z3="0.11519"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.28287"
                        y3="-1.47512"
                        z3="-0.02394"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.26456"
                        y3="-0.45789"
                        z3="0.04353"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.16207"
                        y3="2.72902"
                        z3="0.21628"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.23568"
                        y3="2.2983"
                        z3="0.17443"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.1606"
                        y3="-1.91149"
                        z3="-0.07077"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.63684"
                        y3="1.69618"
                        z3="0.16636"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.60494"
                        y3="-2.5186"
                        z3="-0.07933"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.03813"
                        y3="2.90324"
                        z3="0.18039"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.00908"
                        y3="-3.55171"
                        z3="-0.26074"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.64256"
                        y3="0.76462"
                        z3="0.00215"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.01827"
                        y3="-2.44234"
                        z3="-0.21685"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.2183"
                        y3="-0.09705"
                        z3="0.08449"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <formula concise="C 15 H 10 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.1562999999998</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/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,14,15,22,12,10,8,11,16,17,13,9,7,6,2,4,5,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s8;s1;s2s8;s6s8;s3s9;s10s12;s10;s4s11;s5s13s16;s15;s15;s18;s19;s7s20s21;s14;s18;s19;s20;s21;s2;s3;s4;s5;s7;/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-27443.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=000096506-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">000096506</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000375 0.000067 0.050338 0.012099</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">-2.145079e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1696.4496785853</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.272735"
                                 y3="-0.560342"
                                 z3="-0.02845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.801066"
                                 y3="2.188391"
                                 z3="0.121954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.295419"
                                 y3="-2.862992"
                                 z3="-0.20564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.336406"
                                 y3="-0.177648"
                                 z3="-0.060261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.048256"
                                 y3="-2.648923"
                                 z3="-0.220015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.466124"
                                 y3="3.232443"
                                 z3="0.220675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.601542"
                                 y3="-0.869589"
                                 z3="0.034808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.734572"
                                 y3="0.853317"
                                 z3="0.049623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.125459"
                                 y3="-0.430772"
                                 z3="-0.033486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.080648"
                                 y3="0.579028"
                                 z3="0.060587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.152617"
                                 y3="0.965386"
                                 z3="0.042745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.908269"
                                 y3="2.054305"
                                 z3="0.14314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.898651"
                                 y3="-1.60475"
                                 z3="-0.123781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.523425"
                                 y3="1.847531"
                                 z3="0.144354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.511737"
                                 y3="0.234091"
                                 z3="0.053714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.933711"
                                 y3="-0.199816"
                                 z3="-0.047032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.309864"
                                 y3="-1.462393"
                                 z3="-0.128951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.513615"
                                 y3="1.241378"
                                 z3="0.119849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.922815"
                                 y3="-1.129744"
                                 z3="-0.018927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.878072"
                                 y3="0.905118"
                                 z3="0.115188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.282875"
                                 y3="-1.475117"
                                 z3="-0.023942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.26456"
                                 y3="-0.457888"
                                 z3="0.043532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.162068"
                                 y3="2.729024"
                                 z3="0.216283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.235676"
                                 y3="2.298304"
                                 z3="0.174431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.1606"
                                 y3="-1.911485"
                                 z3="-0.070766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.63684"
                                 y3="1.696175"
                                 z3="0.166355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.604944"
                                 y3="-2.518603"
                                 z3="-0.07933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.038131"
                                 y3="2.903241"
                                 z3="0.180393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.009081"
                                 y3="-3.551709"
                                 z3="-0.260738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.642558"
                                 y3="0.764621"
                                 z3="0.002154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.018271"
                                 y3="-2.442337"
                                 z3="-0.216851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.218304"
                                 y3="-0.097045"
                                 z3="0.084485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.1562999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,14,15,22,12,10,8,11,16,17,13,9,7,6,2,4,5,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s8;s1;s2s8;s6s8;s3s9;s10s12;s10;s4s11;s5s13s16;s15;s15;s18;s19;s7s20s21;s14;s18;s19;s20;s21;s2;s3;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.916707 0.000000 2.791541 5.648190 0.000000 5.622271 2.826413 4.854048 0.000000 4.803106 4.855682 2.761185 2.791425 0.000000 4.179822 2.559638 6.112709 5.165920 6.438329 0.000000 6.336674 10.843113 8.148218 11.958362 10.800424 9.052538 0.000000 2.456381 2.461311 3.750862 3.748089 4.206129 2.400326 8.512310 0.000000 1.404194 3.747406 2.444221 4.218633 3.673926 3.687790 7.739753 1.423661 0.000000 1.399577 5.140520 4.190951 6.462642 6.066635 3.681343 5.707839 2.828572 2.428056 0.000000 3.750460 1.386543 4.262318 2.466996 3.732886 2.831160 9.925261 1.422483 2.462608 4.250897 0.000000 2.874125 2.895980 4.944830 4.963001 5.666723 1.305842 8.059662 1.460785 2.500795 2.477710 2.496582 0.000000 2.411388 4.250587 1.397771 3.722743 2.391727 4.868692 8.533399 2.469632 1.408618 3.698527 2.864570 3.800104 0.000000 2.427047 4.337961 5.061592 6.203292 6.422704 2.425306 6.658697 2.469005 2.817998 1.388025 3.781771 1.446549 4.225706 0.000000 2.377184 6.608739 4.914634 7.859763 7.170788 4.984112 4.236151 4.291223 3.698492 1.472088 5.711376 3.875257 4.781669 2.562184 0.000000 4.221909 2.397850 3.752099 1.402933 2.457879 4.235688 10.556839 2.440214 2.817766 5.075626 1.405654 3.777635 2.474106 4.908597 6.460822 0.000000 3.695783 3.692216 2.454699 2.400450 1.400489 5.055996 9.930468 2.806412 2.417639 4.845608 2.438917 4.267184 1.418384 5.071922 6.066503 1.410672 0.000000 3.710996 7.375730 6.330766 8.964873 8.510690 5.363982 3.741485 5.262983 4.933620 2.522211 6.672388 4.496048 6.119839 3.051108 1.422238 7.587329 7.343851 0.000000 2.710578 7.499363 4.564264 8.314020 7.137519 6.192646 3.688306 5.062458 4.108199 2.513922 6.426838 4.984139 4.845943 3.827257 1.426292 6.919357 6.242519 2.447554 0.000000 4.835011 8.773498 7.239722 10.273204 9.613683 6.758431 2.475155 6.613172 6.152161 3.811790 8.031242 5.899420 7.230527 4.455552 2.460406 8.882270 8.526840 1.405288 2.825187 0.000000 4.113157 8.876524 5.751224 9.706457 8.415700 7.434511 2.397151 6.452649 5.508251 3.805380 7.826049 6.279547 6.183691 5.020137 2.462591 8.314999 7.593476 2.826974 1.403236 2.457465 0.000000 4.993395 9.444285 6.991419 10.605177 9.570717 7.678023 1.398962 7.120895 6.390541 4.310523 8.536661 6.665197 7.256368 5.272901 2.838481 9.202336 8.634786 2.441134 2.437019 1.418553 1.415278 0.000000 3.416246 4.993384 6.122737 7.124281 7.500676 2.675975 6.524632 3.454935 3.908897 2.157163 4.664444 2.178736 5.316507 1.090903 2.841254 5.883401 6.138839 2.784271 4.248017 4.140717 5.241369 5.197758 0.000000 4.122140 7.037796 6.878536 8.925582 8.813984 4.793921 4.624294 5.177541 5.148843 2.759169 6.527197 4.151240 6.456321 2.749619 2.190807 7.595377 7.555063 1.094222 3.447721 2.154517 3.921056 3.424923 2.118283 0.000000 2.321941 7.237927 3.587147 7.694894 6.254277 6.300640 4.562747 4.778178 3.604453 2.717757 6.043140 5.019084 4.071169 4.105706 2.177680 6.330166 5.489175 3.436208 1.093059 3.918225 2.167178 3.429370 4.755396 4.351808 0.000000 5.822666 9.450837 8.305456 11.134392 10.622158 7.267404 2.744285 7.420361 7.091722 4.692344 8.820651 6.554941 8.231884 5.115702 3.452050 9.758881 9.492485 2.171886 3.922509 1.097323 3.453480 2.189444 4.592696 2.475523 5.015544 0.000000 4.754515 9.636250 5.911755 10.213269 8.655325 8.367939 2.592041 7.181639 6.099070 4.694205 8.504871 7.166345 6.567637 5.980966 3.460714 8.847963 7.985125 3.920220 2.182232 3.440102 1.093462 2.167195 6.283182 5.014168 2.518627 4.346208 0.000000 4.796025 1.047137 6.036183 3.851215 5.657491 1.606612 10.352716 2.432808 3.849636 4.730820 1.946108 2.293118 4.659712 3.714903 6.159663 3.237707 4.385008 6.759499 7.199832 8.164742 8.532813 8.958270 4.203964 6.302907 7.090238 8.758557 9.374457 0.000000 3.769472 6.025480 0.993318 4.742950 2.230452 6.822850 9.023522 4.424470 3.251566 5.168429 4.669467 5.727329 1.954892 5.977414 5.904994 3.871054 2.464680 7.322479 5.499817 8.212034 6.630009 7.910130 7.052045 7.868894 4.484714 9.283469 6.696682 6.551330 0.000000 6.061943 2.330787 5.665719 0.992721 3.774048 4.855975 12.352720 3.909281 4.672731 6.726021 2.498352 4.908834 4.432451 6.261969 8.171698 1.962834 3.227730 9.169332 8.772382 10.522175 10.175035 10.975494 7.085737 9.011376 8.249614 11.318992 10.760925 3.374686 5.648183 0.000000 5.618910 4.800002 3.746559 2.292280 0.991775 6.709121 11.728466 4.659938 4.385659 6.811933 3.893665 6.102581 3.231446 7.017395 7.996092 2.496800 1.971464 9.299258 8.051268 10.452431 9.353291 10.475803 8.070141 9.526511 7.199954 11.437024 9.624500 5.714364 3.207469 3.274489 0.000000 6.961920 11.253939 8.956457 12.555803 11.555958 9.301792 0.989792 9.003243 8.351268 6.174825 10.425282 8.406720 9.243128 6.971827 4.718302 11.153264 10.618477 3.939206 4.419093 2.545969 3.244624 1.987209 6.684462 4.648345 5.375562 2.392356 3.566571 10.686691 9.858931 12.889958 12.462944 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H10O7</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.344461"
                                 y3="-0.545906"
                                 z3="0.004693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.742622"
                                 y3="2.187161"
                                 z3="-0.005674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.21275"
                                 y3="-2.862754"
                                 z3="0.006931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.266725"
                                 y3="-0.193114"
                                 z3="-0.00235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.966723"
                                 y3="-2.663337"
                                 z3="0.004024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.412562"
                                 y3="3.246674"
                                 z3="-0.006273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.675202"
                                 y3="-0.819839"
                                 z3="-0.006336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.669675"
                                 y3="0.860166"
                                 z3="-0.000344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.0544"
                                 y3="-0.423672"
                                 z3="0.002372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.146973"
                                 y3="0.600736"
                                 z3="0.002596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.08831"
                                 y3="0.964719"
                                 z3="-0.002245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.849068"
                                 y3="2.068674"
                                 z3="-0.002512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.822015"
                                 y3="-1.60476"
                                 z3="0.003774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.583678"
                                 y3="1.869317"
                                 z3="-0.001236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.579791"
                                 y3="0.262984"
                                 z3="0.002547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.863869"
                                 y3="-0.207616"
                                 z3="-0.000855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.233967"
                                 y3="-1.469841"
                                 z3="0.002305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.57673"
                                 y3="1.27722"
                                 z3="0.016566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.997607"
                                 y3="-1.100651"
                                 z3="-0.012884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.942898"
                                 y3="0.947957"
                                 z3="0.01413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.359425"
                                 y3="-1.439052"
                                 z3="-0.015636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.336133"
                                 y3="-0.414902"
                                 z3="-0.002511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.218175"
                                 y3="2.756707"
                                 z3="-0.005738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.293547"
                                 y3="2.334069"
                                 z3="0.030702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.239218"
                                 y3="-1.887747"
                                 z3="-0.023075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.697781"
                                 y3="1.744285"
                                 z3="0.025584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.686651"
                                 y3="-2.482335"
                                 z3="-0.027545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.983067"
                                 y3="2.907974"
                                 z3="-0.006603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.923144"
                                 y3="-3.557032"
                                 z3="0.006871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.577394"
                                 y3="0.749742"
                                 z3="-0.004143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.937776"
                                 y3="-2.46166"
                                 z3="0.003699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.288176"
                                 y3="-0.042761"
                                 z3="0.003707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.1562999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,14,15,22,12,10,8,11,16,17,13,9,7,6,2,4,5,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s8;s1;s2s8;s6s8;s3s9;s10s12;s10;s4s11;s5s13s16;s15;s15;s18;s19;s7s20s21;s14;s18;s19;s20;s21;s2;s3;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6242963 0.1395252 0.1140394</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= 11628 NPrTT= 61218 LenC2= 9652 LenP2D= 31234.</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= 240 RedAO= T EigKep= 8.62D-05 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 230 230 230 230 230 MxSgAt= 32 MxSgA2= 32.</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">-1102.51908391317</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.60559253399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086508620821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.64197638397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036383849981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.14461331444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.497363069535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.80823401046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.663620696023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.83364727583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025413265372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84039557534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006748299510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84088516522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000489589876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84093054577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045380553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84094160579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011060024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84094311712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001511322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090726219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035854925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090745377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090735650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000097270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090760914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090763614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090763648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090763660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1102.84090763664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1102.84090764</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">1.097928917870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.974365230932e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.077145726839e+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=425390986.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194686 IEndB=      194686 NGot=   939524096 MDV=   521131751</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131751 LenY=   521073710</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=  28920 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523532 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=425206031.</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= 28920 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 1.24D+03 2.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 2.56D+02 2.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 1.33D+00 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 1.46D-03 3.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 2.64D-07 3.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 2.81D-11 4.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 8.44D-15 9.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 501 with 99 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 224.09 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">378.850 9.187 221.888 -0.121 0.262 71.539</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">716.339 74.801 582.097 -0.363 0.574 106.548</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">PT2535.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T07:52:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.84629 -18.81923 -18.81535 -18.81129 -18.80102 -18.78200 -18.75358 -10.00786 -9.99415 -9.99265 -9.99232 -9.99059 -9.98274 -9.98082 -9.98046 -9.93968 -9.93534 -9.93432 -9.93228 -9.92598 -9.92270 -9.92253 -1.03336 -1.00793 -0.99407 -0.98842 -0.97397 -0.96574 -0.93208 -0.80847 -0.79769 -0.75517 -0.72551 -0.70341 -0.69248 -0.68608 -0.62760 -0.61711 -0.58994 -0.57980 -0.55971 -0.54916 -0.52725 -0.51427 -0.50952 -0.48444 -0.47974 -0.46924 -0.45445 -0.44040 -0.43186 -0.43040 -0.41796 -0.40002 -0.39921 -0.38837 -0.38026 -0.37822 -0.36833 -0.36249 -0.34814 -0.34762 -0.34392 -0.34068 -0.33495 -0.33290 -0.32489 -0.31662 -0.31467 -0.30729 -0.30582 -0.27185 -0.25045 -0.24407 -0.21854 -0.21278 -0.20488 -0.18146</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.10627 -0.06723 -0.05657 -0.02643 -0.01216 -0.01074 0.01447 0.03208 0.03799 0.05650 0.06881 0.08254 0.09192 0.09580 0.10874 0.11627 0.12942 0.13078 0.13375 0.14189 0.15407 0.16227 0.17134 0.17476 0.19400 0.20039 0.20429 0.21155 0.22123 0.23331 0.24443 0.24550 0.24813 0.25349 0.25525 0.26378 0.27666 0.27692 0.29195 0.29567 0.30123 0.30468 0.30543 0.32158 0.32854 0.33917 0.34365 0.34503 0.34971 0.35462 0.36577 0.37095 0.37243 0.37580 0.38095 0.38322 0.38655 0.39941 0.40039 0.41281 0.41356 0.42221 0.42258 0.42988 0.44561 0.44758 0.46676 0.47027 0.47152 0.48837 0.49466 0.49844 0.49899 0.52186 0.54065 0.55016 0.55755 0.57964 0.58309 0.58948 0.59741 0.62343 0.62866 0.64196 0.65643 0.67091 0.67772 0.68838 0.68955 0.71281 0.71885 0.74139 0.74524 0.75964 0.76550 0.79188 0.80183 0.81450 0.82318 0.82958 0.84951 0.86001 0.87159 0.87853 0.89599 0.89864 0.90587 0.94691 0.95468 0.97111 0.97917 0.98602 1.00533 1.02025 1.03680 1.04321 1.05370 1.05849 1.06411 1.08109 1.09504 1.10244 1.12925 1.14215 1.16646 1.18210 1.21560 1.23906 1.24581 1.30172 1.31896 1.42802 1.48176 1.62662 1.68969 1.70464 1.73459 1.73786 1.79898 1.81960 22.19782 22.37696 22.46126 22.49673 22.54042 22.55008 22.56607 22.57670 22.66039 22.68408 22.68508 22.69013 22.73618 22.76704 22.78707 41.47637 41.49573 41.50068 41.51069 41.53446 41.55871 41.56001</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.262677 -0.446109 -0.405684 -0.465326 -0.460510 -0.348503 -0.417396 0.254511 0.088303 0.260617 0.013516 0.238687 -0.074624 -0.436365 0.339918 -0.002280 0.047529 -0.349355 -0.332116 -0.398371 -0.344604 0.286743 0.250048 0.229950 0.290567 0.227327 0.259266 0.396068 0.389831 0.404937 0.405077 0.361022</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O 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="22">-0.262677 -0.050041 -0.015853 -0.060390 -0.055433 -0.348503 -0.056373 0.254511 0.088303 0.260617 0.013516 0.238687 -0.074624 -0.186317 0.339918 -0.002280 0.047529 -0.119405 -0.041549 -0.171043 -0.085338 0.286743</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">-1.04438906e+00 -2.96153103e-01 8.00011777e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.78849693e+02 9.18692480e+00 2.21887791e+02 -1.21417598e-01 2.61599271e-01 7.15393693e+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">-0.0011 -0.0008 -0.0006 2.3547 6.6957 6.8191 30.6067 38.4939 77.3701</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">30.4231 38.4590 77.3687 95.5642 105.6161 148.5737 170.4000 184.8397 212.3912 219.8720 220.5068 244.3947 268.4612 315.8053 325.8129 333.8195 347.9769 387.0554 388.7913 389.8503 409.6209 422.4872 429.1156 441.1499 455.6867 457.5452 479.2987 502.3902 520.4778 553.0035 567.8791 606.2637 633.3591 634.2372 643.0177 654.0228 705.4161 733.7237 735.6521 804.2350 805.6142 808.7276 844.9571 856.5488 856.9202 894.5482 942.1877 942.5594 958.6926 991.1944 998.1483 1018.2802 1046.4829 1098.4940 1113.3554 1146.1736 1174.9418 1187.6496 1225.9274 1237.8677 1248.3408 1259.6021 1262.6381 1293.4112 1318.2410 1326.4242 1374.9772 1389.4977 1408.6691 1434.2923 1448.6313 1464.0115 1501.3768 1511.9954 1552.2853 1585.4680 1593.4516 1627.7797 1628.4097 1675.9527 2638.3739 3121.9850 3159.3465 3166.1249 3185.1871 3194.2609 3531.2894 3544.2793 3558.6556 3577.0805</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">3.7642 8.5734 7.2850 7.7692 8.1268 8.9588 9.2237 6.5427 6.7339 8.6479 7.2626 5.4591 5.5742 6.7526 6.0958 7.7102 8.0753 1.1602 6.3926 8.6140 2.7417 5.9306 1.1061 1.1425 8.3520 1.1009 9.6094 2.8688 10.7792 9.6372 7.5043 6.4991 5.4144 6.8860 8.5731 7.8973 3.5103 5.6159 4.0914 6.4097 1.8767 3.1108 1.6719 5.7553 1.6383 6.9051 5.3890 1.4493 1.0605 1.3442 3.5350 2.9744 5.1044 3.4875 1.5940 1.3073 1.7610 1.1416 2.2673 1.8629 2.0289 1.8576 2.3943 3.2611 2.6382 1.5948 2.7299 3.9770 6.9871 4.2733 5.1550 6.1186 2.8773 4.8074 5.0837 5.8973 5.8731 5.9148 6.4580 6.3069 1.0716 1.0895 1.0948 1.0888 1.0974 1.0915 1.0653 1.0653 1.0656 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0021 0.0075 0.0257 0.0418 0.0534 0.1165 0.1578 0.1317 0.1790 0.2463 0.2081 0.1921 0.2367 0.3968 0.3813 0.5062 0.5761 0.1024 0.5693 0.7713 0.2710 0.6237 0.1200 0.1310 1.0218 0.1358 1.3006 0.4266 1.7204 1.7364 1.4258 1.4074 1.2797 1.6320 2.0885 1.9903 1.0292 1.7813 1.3046 2.4426 0.7176 1.1987 0.7033 2.4879 0.7088 3.2556 2.8186 0.7586 0.5743 0.7781 2.0751 1.8171 3.2935 2.4794 1.1642 1.0119 1.4324 0.9488 2.0077 1.6818 1.8628 1.7364 2.2489 3.2143 2.7012 1.6532 3.0408 4.5240 8.1689 5.1795 6.3737 7.7266 3.8214 6.4753 7.2173 8.7340 8.7861 9.2339 10.0896 10.4373 4.3951 6.2565 6.4383 6.4306 6.5596 6.5618 7.8272 7.8848 7.9510 8.0373</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">1.4903 0.8249 0.5473 0.5943 0.8813 0.0969 0.1525 1.2389 6.0557 2.0915 9.6496 2.3205 10.5543 1.0936 19.2551 12.5290 5.5311 136.6807 3.1916 0.1729 6.6964 14.4926 231.9138 213.7979 17.5813 42.0509 4.0122 26.7228 3.4176 36.3524 2.0136 3.1976 7.7009 3.7490 13.0618 3.1854 0.6733 60.5523 0.8760 41.9329 17.2427 4.0614 82.2667 20.0345 11.4854 78.6173 136.9409 9.2074 142.5671 0.3719 44.3852 50.0627 119.2709 4.7926 113.3518 358.3156 0.5410 83.1661 68.4412 327.3512 115.2486 333.7287 35.2628 79.0727 186.5662 59.7360 431.9592 33.7598 502.0160 38.8496 8.4652 137.8583 158.4303 129.4748 6.2088 21.2539 438.7046 35.2923 85.8217 127.9723 430.7382 19.5214 7.3317 1.8823 4.1416 3.0374 86.9894 106.3744 165.6677 89.4475</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.24 0.00 0.00 0.23 0.00 0.00 -0.24 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.01 -0.44 0.00 0.00 0.40 0.00 0.00 -0.43 0.00 -0.01 0.41 0.00 0.00 0.07 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 0.00 -0.24 0.00 0.00 0.17 0.00 0.00 -0.22 0.00 0.00 0.30 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.33 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 0.00 -0.20 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.16 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 0.35 0.00 0.00 0.19 0.00 0.00 0.39 0.02 -0.15 0.00 -0.09 0.05 0.00 0.20 -0.10 -0.01 0.04 0.15 0.00 0.17 0.07 0.00 -0.10 -0.07 0.00 -0.12 0.28 -0.01 -0.02 -0.07 0.00 0.03 -0.09 0.00 0.00 -0.16 0.00 -0.02 0.01 0.00 -0.05 -0.10 0.00 0.11 -0.05 0.00 -0.04 -0.15 0.00 -0.02 -0.10 0.00 0.04 0.06 0.00 0.10 0.03 0.00 0.07 -0.02 0.00 -0.14 -0.06 0.01 0.04 0.11 0.00 -0.17 0.06 0.01 -0.08 0.15 0.00 -0.06 -0.16 0.00 0.15 -0.04 0.00 -0.20 -0.13 0.01 0.11 0.18 -0.01 -0.26 0.09 0.01 -0.14 0.01 0.00 0.26 -0.04 -0.01 -0.02 0.17 0.01 0.16 0.13 0.00 -0.04 0.35 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.01 0.00 0.25 0.00 0.00 -0.25 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.30 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 -0.23 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.21 0.00 0.00 -0.25 0.00 0.00 -0.09 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 -0.24 -0.01 0.00 -0.30 0.00 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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000049969 0.000018412 -0.000010042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000030174 -0.000023541 0.000003829</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-3.801066"
                        y3="2.188391"
                        z3="0.121954"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.295419"
                        y3="-2.862992"
                        z3="-0.20564"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.336406"
                        y3="-0.177648"
                        z3="-0.060261"/>
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                        x3="-4.048256"
                        y3="-2.648923"
                        z3="-0.220015"/>
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                        id="a6"
                        x3="-1.466124"
                        y3="3.232443"
                        z3="0.220675"/>
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                        id="a7"
                        x3="6.601542"
                        y3="-0.869589"
                        z3="0.034808"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.734572"
                        y3="0.853317"
                        z3="0.049623"/>
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                        x3="-1.125459"
                        y3="-0.430772"
                        z3="-0.033486"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.080648"
                        y3="0.579028"
                        z3="0.060587"/>
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                        z3="0.042745"/>
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                        x3="-0.908269"
                        y3="2.054305"
                        z3="0.14314"/>
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                        id="a13"
                        x3="-1.898651"
                        y3="-1.60475"
                        z3="-0.123781"/>
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                        x3="0.523425"
                        y3="1.847531"
                        z3="0.144354"/>
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                        id="a15"
                        x3="2.511737"
                        y3="0.234091"
                        z3="0.053714"/>
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                        id="a16"
                        x3="-3.933711"
                        y3="-0.199816"
                        z3="-0.047032"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.309864"
                        y3="-1.462393"
                        z3="-0.128951"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.513615"
                        y3="1.241378"
                        z3="0.119849"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.922815"
                        y3="-1.129744"
                        z3="-0.018927"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.878072"
                        y3="0.905118"
                        z3="0.115188"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.282875"
                        y3="-1.475117"
                        z3="-0.023942"/>
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                        id="a22"
                        x3="5.26456"
                        y3="-0.457888"
                        z3="0.043532"/>
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                        id="a23"
                        x3="1.162068"
                        y3="2.729024"
                        z3="0.216283"/>
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                        id="a24"
                        x3="3.235676"
                        y3="2.298304"
                        z3="0.174431"/>
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                        id="a25"
                        x3="2.1606"
                        y3="-1.911485"
                        z3="-0.070766"/>
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                        id="a26"
                        x3="5.63684"
                        y3="1.696175"
                        z3="0.166355"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.604944"
                        y3="-2.518603"
                        z3="-0.07933"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.038131"
                        y3="2.903241"
                        z3="0.180393"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.009081"
                        y3="-3.551709"
                        z3="-0.260738"/>
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                        id="a30"
                        x3="-5.642558"
                        y3="0.764621"
                        z3="0.002154"/>
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                        id="a31"
                        x3="-5.018271"
                        y3="-2.442337"
                        z3="-0.216851"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.218304"
                        y3="-0.097045"
                        z3="0.084485"/>
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.1562999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,14,15,22,12,10,8,11,16,17,13,9,7,6,2,4,5,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s8;s1;s2s8;s6s8;s3s9;s10s12;s10;s4s11;s5s13s16;s15;s15;s18;s19;s7s20s21;s14;s18;s19;s20;s21;s2;s3;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
