<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069057</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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="-0.0001"
                        y3="-2.2340"
                        z3="0.0004"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0000"
                        y3="3.1106"
                        z3="-0.0023"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.9988"
                        y3="-0.3187"
                        z3="0.0004"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.9987"
                        y3="-0.3185"
                        z3="-0.0013"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.9037"
                        y3="-2.2213"
                        z3="-0.0009"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.9039"
                        y3="-2.2213"
                        z3="-0.0008"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.9246"
                        y3="-0.9668"
                        z3="-0.0002"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.9244"
                        y3="-0.9668"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.2731"
                        y3="-0.2599"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2730"
                        y3="-0.2599"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2731"
                        y3="1.1366"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2730"
                        y3="1.1366"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.0000"
                        y3="-1.0091"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0001"
                        y3="1.8859"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.4866"
                        y3="-0.9581"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4865"
                        y3="-0.9582"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.4865"
                        y3="1.8348"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.4867"
                        y3="1.8348"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.6936"
                        y3="-0.2583"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.6935"
                        y3="-0.2584"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.6935"
                        y3="1.1351"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.6937"
                        y3="1.1350"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.4753"
                        y3="-2.0454"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4752"
                        y3="-2.0456"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.5129"
                        y3="2.9212"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.5130"
                        y3="2.9212"
                        z3="0.0014"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.6154"
                        y3="1.7114"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.6155"
                        y3="1.7113"
                        z3="0.0005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
               </bondArray>
               <formula concise="C 14 H 6 N 2 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.1595999999998</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/C14H6N2O6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)12-6-8(16(21)22)2-4-10(12)13/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s10;s2s11s12;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/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-16264.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=000069057.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000069057</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">13 14 7 8 7 8 19 20 11 13 15 12 13 16 14 17 14 18 19 23 20 24 21 25 22 26 21 22 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2249 1.2247 1.2546 1.2548 1.2547 1.2547 1.4203 1.4202 1.3965 1.4772 1.4 1.3965 1.4771 1.4001 1.4773 1.3999 1.4771 1.4002 1.3952 1.0874 1.3952 1.0875 1.3951 1.0867 1.3952 1.0867 1.3934 1.3934 1.0872 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 5 4 4 6 11 11 13 12 12 13 9 9 14 10 10 14 1 1 9 2 2 11 9 9 19 10 10 20 11 11 21 12 12 22 7 7 15 8 8 16 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">5 19 19 6 20 20 13 15 15 13 16 16 14 17 17 14 18 18 9 10 10 11 12 12 19 23 23 20 24 24 21 25 25 22 26 26 15 21 21 16 22 22 19 27 27 20 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">122.0584 118.9735 118.968 122.0456 118.9696 118.9848 120.4762 119.9144 119.6094 120.4781 119.918 119.6039 120.4775 119.9165 119.606 120.4834 119.9103 119.6062 120.4715 120.4828 119.0457 120.4728 120.4881 119.039 119.9811 119.319 120.6999 119.9775 119.3226 120.6999 119.9826 121.3085 118.7089 119.9852 121.2971 118.7177 119.973 119.9266 120.1004 119.9745 119.9128 120.1127 120.1051 117.8886 122.0063 120.0963 117.8823 122.0214</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">3 3 5 5 4 4 6 6 13 13 15 15 11 11 15 15 11 11 13 13 13 13 16 16 12 12 16 16 12 12 13 13 9 9 17 17 9 9 14 14 10 10 18 18 10 10 14 14 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 7 7 15 15 8 8 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">19 19 19 19 20 20 20 20 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">15 21 15 21 16 22 16 22 14 17 14 17 1 10 1 10 19 23 19 23 14 18 14 18 1 9 1 9 20 24 20 24 2 12 2 12 21 25 21 25 2 11 2 11 22 26 22 26 7 21 7 21 8 22 8 22 19 27 19 27 20 28 20 28 17 27 17 27 18 28 18 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">179.9303 0.0057 -0.0973 179.9781 179.9773 -0.0093 -0.0264 179.987 0.0177 179.9993 -179.9722 0.0094 -179.9735 -0.0041 0.0163 179.9858 0.0143 -179.9929 -179.9756 0.0172 -0.0363 179.995 179.9403 -0.0283 179.983 0.0136 0.0063 -179.9631 0.0094 -179.9863 179.9862 -0.0095 179.8691 -0.0396 -0.1126 179.9787 -0.0143 179.9887 179.9675 -0.0295 -179.8595 0.0491 0.1092 -179.9821 0.0331 -179.9927 -179.9358 0.0384 -179.9578 -0.0334 0.0495 179.9739 -179.9817 0.0049 0.0139 -179.9995 -0.0047 179.9987 179.9924 -0.0042 -0.0189 179.9834 -179.9938 0.0086 179.953 -0.0505 0.0285 -179.975 179.9865 -0.0159 -0.0001 179.9975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">160</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 55758 LenC2= 8692 LenP2D= 28818.</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= 232 RedAO= T EigKep= 1.40D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 8 out of a maximum of 160</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.01068 0.01125 0.01422 0.01425 0.01427 0.01613 0.01637 0.01768 0.01797 0.01881 0.01918 0.01951 0.01957 0.02117 0.02118 0.02119 0.02120 0.02120 0.02121 0.02157 0.02159 0.02165 0.02165 0.04496 0.09686 0.12838 0.15647 0.16000 0.16000 0.16000 0.16008 0.18134 0.22153 0.22457 0.23530 0.23790 0.24609 0.24659 0.24967 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25006 0.25114 0.25477 0.33241 0.33879 0.34113 0.34896 0.35109 0.35122 0.35141 0.35149 0.35195 0.35209 0.35755 0.40156 0.41976 0.42004 0.42397 0.42710 0.45141 0.45317 0.46010 0.46020 0.46059 0.46558 0.46566 0.48480 0.60193 0.81446 0.81537 0.81559 0.89819 0.93258</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.30203874D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00032642 0.00000025</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">2.39490 2.39785 2.43655 2.43653 2.43299 2.43298 2.82166 2.82167 2.69539 2.83069 2.67196 2.69539 2.83069 2.67196 2.83014 2.67847 2.83014 2.67847 2.65404 2.06663 2.65404 2.06662 2.65533 2.06721 2.65533 2.06721 2.67310 2.67310 2.06522 2.06521 2.17590 2.05125 2.05604 2.17584 2.05128 2.05606 2.11819 2.09326 2.07174 2.11818 2.09326 2.07174 2.11386 2.09398 2.07534 2.11386 2.09398 2.07534 2.11714 2.11714 2.04890 2.11490 2.11490 2.05338 2.07036 2.09700 2.11582 2.07038 2.09699 2.11581 2.10249 2.06468 2.11601 2.10249 2.06468 2.11601 2.07393 2.07096 2.13829 2.07394 2.07097 2.13827 2.06798 2.13157 2.08364 2.06799 2.13156 2.08363 3.14123 -0.00037 0.00010 -3.14149 -3.14152 0.00009 -0.00018 3.14143 -0.00026 3.14143 3.14144 -0.00004 3.14108 0.00033 -0.00063 -3.14138 0.00004 3.14157 -3.14145 0.00008 0.00028 -3.14142 -3.14143 0.00006 -3.14108 -0.00034 0.00062 3.14137 -0.00005 -3.14158 3.14143 -0.00010 3.14125 0.00019 -0.00045 -3.14151 0.00004 3.14158 -3.14145 0.00009 -3.14126 -0.00020 0.00044 3.14150 -0.00004 -3.14158 3.14145 -0.00009 3.14157 -0.00002 0.00004 -3.14155 -3.14156 0.00002 -0.00003 3.14155 -0.00002 3.14157 -3.14156 0.00003 0.00000 -3.14158 3.14155 -0.00004 -3.14158 0.00002 0.00001 -3.14157 3.14159 -0.00001 0.00001 3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00008 0.00007 0.00003 0.00004 0.00000 0.00003 0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">-0.00004 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00010 -0.00011 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00011 0.00006 0.00005 -0.00009 0.00005 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00014 0.00014 -0.00015 -0.00015 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00003 0.00003 0.00001 0.00006 -0.00002 0.00008 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 -0.00006 0.00002 -0.00008 0.00001 0.00001 0.00000 0.00002 0.00001 0.00010 -0.00007 0.00012 -0.00005 -0.00001 0.00000 -0.00003 -0.00002 -0.00010 0.00007 -0.00012 0.00005 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">0.00012 0.00006 -0.00009 -0.00007 -0.00010 -0.00008 0.00044 0.00044 0.00009 0.00012 0.00003 0.00009 0.00012 0.00003 0.00016 0.00001 0.00016 0.00002 0.00002 0.00005 0.00002 0.00005 0.00011 0.00000 0.00011 0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00028 -0.00014 -0.00015 0.00031 -0.00015 -0.00016 0.00008 0.00002 -0.00009 0.00008 0.00002 -0.00010 0.00006 -0.00004 -0.00001 0.00006 -0.00004 -0.00001 0.00007 0.00007 -0.00013 0.00007 0.00007 -0.00013 0.00003 -0.00010 0.00007 0.00002 -0.00010 0.00008 0.00000 0.00012 -0.00012 0.00000 0.00012 -0.00012 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00003 -0.00018 0.00014 0.00002 -0.00017 0.00015 0.00011 0.00014 -0.00003 0.00000 -0.00091 -0.00094 0.00096 0.00093 0.00071 0.00043 0.00041 0.00013 0.00133 -0.00085 0.00163 -0.00056 -0.00011 0.00005 -0.00040 -0.00024 -0.00072 -0.00044 -0.00042 -0.00014 -0.00132 0.00086 -0.00162 0.00056 0.00012 -0.00005 0.00042 0.00024 0.00101 -0.00053 0.00129 -0.00025 -0.00009 0.00004 -0.00036 -0.00024 -0.00101 0.00053 -0.00129 0.00025 0.00009 -0.00004 0.00037 0.00024 0.00007 0.00004 -0.00008 -0.00012 -0.00009 -0.00006 0.00008 0.00011 0.00002 0.00005 -0.00011 -0.00008 -0.00003 -0.00004 0.00010 0.00009 -0.00003 -0.00006 0.00000 -0.00003 0.00005 0.00006 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">0.00008 0.00002 -0.00007 -0.00005 -0.00008 -0.00006 0.00033 0.00033 0.00006 0.00011 0.00002 0.00007 0.00011 0.00002 0.00013 -0.00001 0.00013 0.00000 0.00003 0.00003 0.00002 0.00004 0.00010 0.00000 0.00010 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00017 -0.00008 -0.00009 0.00022 -0.00010 -0.00011 0.00006 0.00002 -0.00008 0.00006 0.00002 -0.00008 0.00005 -0.00005 -0.00001 0.00005 -0.00004 -0.00001 0.00006 0.00006 -0.00011 0.00006 0.00006 -0.00012 0.00005 -0.00010 0.00005 0.00004 -0.00009 0.00005 0.00001 0.00012 -0.00013 0.00001 0.00012 -0.00013 0.00002 0.00005 -0.00007 0.00001 0.00004 -0.00005 0.00005 -0.00018 0.00014 0.00004 -0.00018 0.00014 0.00025 0.00028 -0.00018 -0.00015 -0.00091 -0.00094 0.00096 0.00093 0.00076 0.00046 0.00044 0.00014 0.00139 -0.00088 0.00171 -0.00056 -0.00012 0.00005 -0.00043 -0.00026 -0.00077 -0.00047 -0.00045 -0.00015 -0.00139 0.00088 -0.00170 0.00057 0.00013 -0.00005 0.00044 0.00026 0.00111 -0.00059 0.00141 -0.00029 -0.00009 0.00004 -0.00039 -0.00025 -0.00111 0.00060 -0.00141 0.00030 0.00010 -0.00004 0.00040 0.00026 0.00008 0.00005 -0.00009 -0.00012 -0.00010 -0.00007 0.00009 0.00012 0.00003 0.00006 -0.00012 -0.00009 -0.00003 -0.00004 0.00011 0.00010 -0.00004 -0.00006 0.00000 -0.00003 0.00005 0.00006 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">2.39497 2.39787 2.43648 2.43648 2.43292 2.43292 2.82199 2.82200 2.69546 2.83080 2.67198 2.69546 2.83080 2.67198 2.83027 2.67846 2.83027 2.67846 2.65407 2.06666 2.65407 2.06666 2.65543 2.06721 2.65543 2.06721 2.67308 2.67308 2.06523 2.06523 2.17607 2.05117 2.05595 2.17606 2.05118 2.05595 2.11825 2.09327 2.07166 2.11825 2.09327 2.07166 2.11391 2.09394 2.07534 2.11391 2.09394 2.07534 2.11720 2.11720 2.04879 2.11496 2.11496 2.05326 2.07041 2.09690 2.11587 2.07041 2.09690 2.11587 2.10250 2.06480 2.11589 2.10250 2.06480 2.11588 2.07396 2.07101 2.13822 2.07396 2.07101 2.13822 2.06803 2.13138 2.08378 2.06803 2.13138 2.08378 3.14147 -0.00010 -0.00007 3.14154 3.14075 -0.00086 0.00078 -3.14083 0.00050 -3.14129 -3.14130 0.00009 -3.14072 -0.00055 0.00108 3.14125 -0.00008 -3.14156 3.14131 -0.00017 -0.00049 3.14130 3.14131 -0.00009 3.14072 0.00055 -0.00108 -3.14125 0.00008 3.14155 -3.14131 0.00016 -3.14082 -0.00041 0.00097 3.14138 -0.00006 -3.14156 3.14134 -0.00017 3.14082 0.00040 -0.00097 -3.14138 0.00006 3.14157 -3.14134 0.00017 -3.14154 0.00003 -0.00005 3.14151 3.14152 -0.00005 0.00006 -3.14152 0.00001 -3.14156 3.14151 -0.00006 -0.00003 3.14156 -3.14153 0.00006 3.14157 -0.00004 0.00001 3.14158 -3.14155 0.00005 0.00002 -3.14157</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">0.000082 0.000018 0.001774 0.000326</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">-2.782480e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">13 14 7 8 7 8 19 20 11 13 15 12 13 16 14 17 14 18 19 23 20 24 21 25 22 26 21 22 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2673 1.2689 1.2894 1.2894 1.2875 1.2875 1.4932 1.4932 1.4263 1.4979 1.4139 1.4263 1.4979 1.4139 1.4976 1.4174 1.4976 1.4174 1.4045 1.0936 1.4045 1.0936 1.4051 1.0939 1.4051 1.0939 1.4145 1.4145 1.0929 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 5 4 4 6 11 11 13 12 12 13 9 9 14 10 10 14 1 1 9 2 2 11 9 9 19 10 10 20 11 11 21 12 12 22 7 7 15 8 8 16 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">5 19 19 6 20 20 13 15 15 13 16 16 14 17 17 14 18 18 9 10 10 11 12 12 19 23 23 20 24 24 21 25 25 22 26 26 15 21 21 16 22 22 19 27 27 20 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">124.6697 117.5279 117.8024 124.6665 117.5297 117.8038 121.3631 119.9348 118.7021 121.363 119.9348 118.7021 121.1152 119.9764 118.9084 121.1153 119.9762 118.9085 121.3032 121.3033 117.3935 121.175 121.1751 117.6499 118.6231 120.1493 121.2276 118.6238 120.1489 121.2273 120.4641 118.2973 121.2387 120.4641 118.2972 121.2387 118.8277 118.6572 122.5152 118.8282 118.6579 122.5139 118.4865 122.1298 119.3837 118.4872 122.1294 119.3834</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">3 3 5 5 4 4 6 6 13 13 15 15 11 11 15 15 11 11 13 13 13 13 16 16 12 12 16 16 12 12 13 13 9 9 17 17 9 9 14 14 10 10 18 18 10 10 14 14 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 7 7 15 15 8 8 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">19 19 19 19 20 20 20 20 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">15 21 15 21 16 22 16 22 14 17 14 17 1 10 1 10 19 23 19 23 14 18 14 18 1 9 1 9 20 24 20 24 2 12 2 12 21 25 21 25 2 11 2 11 22 26 22 26 7 21 7 21 8 22 8 22 19 27 19 27 20 28 20 28 17 27 17 27 18 28 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">179.979 -0.0212 0.006 180.0058 180.0044 0.005 -0.0102 -180.0096 -0.0151 -180.009 -180.0086 -0.0026 -180.0296 0.0188 -0.036 180.0124 0.0021 -180.0015 180.0084 0.0049 0.0161 180.0098 180.0095 0.0033 180.0292 -0.0193 0.0356 -180.0128 -0.0028 180.0007 -180.0091 -0.0056 -180.0196 0.0108 -0.0256 180.0048 0.002 -180.0009 180.0079 0.005 180.0191 -0.0112 0.0253 -180.0051 -0.002 180.0008 -180.0081 -0.0053 -180.0015 -0.0012 0.0022 180.0024 180.0016 0.001 -0.0019 -180.0026 -0.0011 -180.0015 180.002 0.0015 0.0002 180.0006 -180.0027 -0.0023 180.0009 0.0014 0.0007 180.0011 -180.0003 -0.0007 0.0003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.0001"
                                 y3="-2.2340"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.0000"
                                 y3="3.1106"
                                 z3="-0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.9988"
                                 y3="-0.3187"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.9987"
                                 y3="-0.3185"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.9037"
                                 y3="-2.2213"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.9039"
                                 y3="-2.2213"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.9246"
                                 y3="-0.9668"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.9244"
                                 y3="-0.9668"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.2731"
                                 y3="-0.2599"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2730"
                                 y3="-0.2599"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2731"
                                 y3="1.1366"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2730"
                                 y3="1.1366"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.0000"
                                 y3="-1.0091"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.0001"
                                 y3="1.8859"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.4866"
                                 y3="-0.9581"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.4865"
                                 y3="-0.9582"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.4865"
                                 y3="1.8348"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.4867"
                                 y3="1.8348"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.6936"
                                 y3="-0.2583"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.6935"
                                 y3="-0.2584"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.6935"
                                 y3="1.1351"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.6937"
                                 y3="1.1350"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.4753"
                                 y3="-2.0454"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.4752"
                                 y3="-2.0456"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.5129"
                                 y3="2.9212"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.5130"
                                 y3="2.9212"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.6154"
                                 y3="1.7114"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.6155"
                                 y3="1.7113"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 6 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.1595999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H6N2O6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)12-6-8(16(21)22)2-4-10(12)13/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s10;s2s11s12;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7481875 0.1366988 0.1155814</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="232">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="232">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="232">1.13248 0.85917 0.97594 0.85619 1.36043 1.08623 0.94238 0.42222 0.18333 0.32775 1.13248 0.85917 0.97609 0.85081 1.36329 1.08746 0.93913 0.42118 0.18550 0.32778 1.13269 0.85886 0.98752 0.92159 1.02657 1.25531 1.03420 0.24463 0.36603 0.35608 1.13269 0.85886 0.98753 0.92166 1.02649 1.25526 1.03420 0.24471 0.36606 0.35613 1.13269 0.85886 0.98825 0.92167 1.38506 0.89720 1.03245 0.43845 0.16923 0.35383 1.13269 0.85886 0.98825 0.92167 1.38506 0.89719 1.03243 0.43845 0.16922 0.35380 1.15951 0.83050 0.89739 0.58305 1.01122 0.97955 0.98448 0.13968 0.08125 0.30475 1.15951 0.83050 0.89739 0.58312 1.01122 0.97953 0.98447 0.13968 0.08121 0.30478 1.17428 0.81362 0.75262 0.47178 0.92717 0.93300 0.78181 -0.06250 -0.29109 0.22567 1.17428 0.81362 0.75262 0.47177 0.92719 0.93300 0.78179 -0.06259 -0.29118 0.22566 1.17431 0.81362 0.75788 0.46859 0.93221 0.93710 0.76299 -0.04369 -0.31189 0.21487 1.17431 0.81362 0.75788 0.46866 0.93221 0.93709 0.76299 -0.04363 -0.31197 0.21489 1.17445 0.81356 0.78869 0.33356 0.95118 0.88191 0.70513 0.27049 0.09501 0.17003 1.17445 0.81356 0.78962 0.33231 0.95306 0.88153 0.70188 0.29004 0.09393 0.17128 1.17433 0.81385 0.75498 0.60245 0.91581 0.99925 0.71563 0.14424 0.22579 0.17428 1.17433 0.81385 0.75497 0.60254 0.91580 0.99920 0.71563 0.14418 0.22573 0.17428 1.17435 0.81392 0.75535 0.56541 0.91721 0.98103 0.73086 0.02150 0.18816 0.20290 1.17435 0.81392 0.75535 0.56550 0.91714 0.98100 0.73078 0.02152 0.18813 0.20293 1.17429 0.81387 0.77037 0.31838 0.85095 0.93240 0.83832 -0.10302 -0.23235 0.21733 1.17429 0.81387 0.77038 0.31829 0.85099 0.93240 0.83833 -0.10305 -0.23235 0.21731 1.17436 0.81395 0.75645 0.57917 0.97701 0.92460 0.72519 0.17360 0.07030 0.20172 1.17436 0.81395 0.75646 0.57918 0.97703 0.92460 0.72518 0.17352 0.07035 0.20171 0.50273 0.15236 0.50268 0.15245 0.51120 0.18785 0.51120 0.18786 0.50869 0.18693 0.50872 0.18684</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0001 4.7735 0.0062</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7736</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.1037 -136.4836 -120.0219</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 0.0150 0.0120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-25.2339 4.3861 20.8478 0.0000 0.0150 0.0120</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0689 18.1107 -0.0083 0.0107 135.2609 0.0582 -0.0010 -6.5644 0.0703 0.0106</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11268.1513 -1853.3026 -115.5072 0.0401 0.6570 -0.0262 0.1678 -0.0258 -0.0104 -1833.1790 -1407.9895 -298.9087 -0.1224 0.0119 -0.0050</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.000015"
                                 y3="-2.316519"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.000009"
                                 y3="3.199575"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.084534"
                                 y3="-0.291991"
                                 z3="0.000336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.084555"
                                 y3="-0.292105"
                                 z3="0.000336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.954652"
                                 y3="-2.274932"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.954669"
                                 y3="-2.274987"
                                 z3="0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.999303"
                                 y3="-0.988221"
                                 z3="-0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.999303"
                                 y3="-0.988285"
                                 z3="0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.279886"
                                 y3="-0.270909"
                                 z3="-0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.279876"
                                 y3="-0.270921"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.28137"
                                 y3="1.155431"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.281371"
                                 y3="1.155418"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.000008"
                                 y3="-1.049194"
                                 z3="-0.000346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.000004"
                                 y3="1.930687"
                                 z3="0.000247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.504462"
                                 y3="-0.977759"
                                 z3="-0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.504446"
                                 y3="-0.977781"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.50989"
                                 y3="1.862341"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.509898"
                                 y3="1.862313"
                                 z3="0.000181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.70346"
                                 y3="-0.24639"
                                 z3="-0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.703462"
                                 y3="-0.246434"
                                 z3="0.000133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.731421"
                                 y3="1.167875"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.731421"
                                 y3="1.167834"
                                 z3="0.000207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.507419"
                                 y3="-2.071366"
                                 z3="-0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.507387"
                                 y3="-2.071387"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.478973"
                                 y3="2.955822"
                                 z3="0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.478992"
                                 y3="2.955796"
                                 z3="0.00028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.694107"
                                 y3="1.685168"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.694108"
                                 y3="1.685122"
                                 z3="0.000288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 6 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.1595999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H6N2O6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)12-6-8(16(21)22)2-4-10(12)13/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s10;s2s11s12;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.516094 0.000000 6.412494 7.015176 0.000000 6.412507 7.015236 12.169089 0.000000 4.954811 7.383691 2.282256 11.215868 0.000000 4.954859 7.383732 11.215894 2.282206 9.909321 0.000000 5.172741 6.521561 1.289365 11.105697 1.287485 10.036799 0.000000 5.172754 6.521588 11.105685 1.289356 10.036766 1.287477 9.998606 0.000000 2.413004 3.698972 4.804693 7.364472 4.185691 6.548741 3.787954 6.320035 0.000000 2.413005 3.698974 7.364440 4.804726 6.548695 4.185736 6.320017 3.787974 2.559762 0.000000 3.700852 2.412563 5.016513 7.506812 5.025971 7.117300 4.291651 6.636442 1.426341 2.931631 0.000000 3.700851 2.412565 7.506766 5.016563 7.117253 5.026012 6.636419 4.291675 2.931629 1.426340 2.562742 0.000000 1.267325 4.248770 6.131460 6.131484 5.104011 5.104057 4.999666 4.999682 1.497937 1.497937 2.549953 2.549951 0.000000 4.247206 1.268888 6.477800 6.477853 6.498911 6.498955 5.789050 5.789075 2.546595 2.546596 1.497646 1.497647 2.979882 0.000000 2.839812 4.870575 3.645160 8.616342 2.772380 7.571093 2.494863 7.503772 1.413938 3.849784 2.458953 4.345455 2.505472 3.838152 0.000000 2.839815 4.870576 8.616315 3.645180 7.571046 2.772425 7.503756 2.494879 3.849784 1.413938 4.345457 2.458953 2.505472 3.838153 5.008908 0.000000 4.874663 2.843904 4.173634 8.860369 4.805610 8.534467 3.784558 8.032063 2.462451 4.348923 1.417386 3.856605 3.844027 2.510824 2.840104 5.762799 0.000000 4.874659 2.843908 8.860320 4.173691 8.534419 4.805639 8.032038 3.784580 4.348920 2.462446 3.856604 1.417384 3.844022 2.510825 5.762795 2.840099 5.019788 0.000000 4.242751 5.058691 2.381510 9.788122 2.383373 8.892604 1.493159 8.734328 2.423697 4.983396 2.798503 5.178185 3.789465 4.295964 1.404456 6.250842 2.423087 6.561436 0.000000 4.242758 5.058710 9.788101 2.381532 8.892566 2.383390 8.734321 1.493166 4.983408 2.423709 5.178202 2.798520 3.789474 4.295982 6.250852 1.404459 6.561454 2.423100 7.406922 0.000000 5.105330 4.248691 2.769178 9.923958 3.653658 9.343526 2.501255 8.993029 2.842556 5.213754 2.450082 5.012808 4.340373 3.808597 2.471674 6.594686 1.405141 6.279833 1.414541 7.568207 0.000000 5.105324 4.248695 9.923913 2.769235 9.343474 3.653677 8.993004 2.501274 5.213750 2.842550 5.012807 2.450082 4.340367 3.808599 6.594680 2.471666 6.279834 1.405141 7.568189 1.414545 7.462843 0.000000 2.519359 5.836953 3.995238 8.774269 2.455685 7.464866 2.717111 7.584453 2.179101 4.193472 3.451871 4.976652 2.707756 4.722669 1.093612 5.129787 3.933708 6.375524 2.181984 6.473439 3.462783 7.029619 0.000000 2.519356 5.836950 8.774243 3.995245 7.464814 2.455737 7.584434 2.717123 4.193466 2.179096 4.976649 3.451867 2.707750 4.722666 5.129781 1.093611 6.375522 3.933701 6.473425 2.181982 7.029619 3.462776 5.014806 0.000000 5.826046 2.490937 4.852665 9.158769 5.787036 9.089577 4.680550 8.454619 3.442326 4.953869 2.162328 4.169130 4.710141 2.682578 3.933664 6.348834 1.093919 5.107308 3.428342 6.962539 2.182975 6.462654 5.027269 7.080722 0.000000 5.826043 2.490941 9.158716 4.852726 9.089531 5.787060 8.454594 4.680570 4.953866 3.442322 4.169129 2.162326 4.710137 2.682579 6.348832 3.933658 5.107307 1.093919 6.962521 3.428353 6.462653 2.182976 7.080724 5.027263 4.957965 0.000000 6.168305 4.932358 2.417115 10.958520 3.968662 10.429847 2.690754 10.055323 3.934862 6.286076 3.453605 5.998914 5.432430 4.700527 3.447567 7.675315 2.191390 7.206182 2.170783 8.616858 1.092865 8.441395 4.346626 8.122390 2.553699 7.284767 0.000000 6.168300 4.932356 10.958471 2.417183 10.429793 3.968672 10.055296 2.690771 6.286069 3.934855 5.998909 3.453601 5.432422 4.700523 7.675307 3.447560 7.206177 2.191386 8.616837 2.170781 8.441391 1.092864 8.122388 4.346620 7.284763 2.553693 9.388214 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7132805 0.1335978 0.1125223</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= 218 218 218 218 218 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 10440 NPrTT= 55758 LenC2= 8663 LenP2D= 28567.</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= 232 RedAO= T EigKep= 1.60D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 218 218 218 218 218 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.87634085788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.81512200114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.061218856741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.50264777731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.312474223829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.97369300932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.471045232003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.33252673364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.358833724324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.21392268099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.118604052650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.35140563529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137482954295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43754092179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086135286500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43851017600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000969254217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43908399800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000573821995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43909892339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014925389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43909848004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000443345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43904037940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058100645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43902774488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012634517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43904107260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013327722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43904160637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000533765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43904175573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43904180355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43904180737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43904180758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43904180777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43904180780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43904180778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1096.43904181</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.093342991421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.837151845834e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.010477001443e+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=371777784.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183326 IEndB=      183326 NGot=  4160749568 MDV=  3795296337</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3795296337 LenY=  3795242072</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=  27028 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">-2.98651020e-05 1.87805804e+00 2.43522022e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016319 -0.064574382 0.000007933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014834 0.065889710 -0.000052636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038145945 0.033360277 0.000047723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037974457 0.033275485 -0.000022413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008977595 -0.049018919 -0.000002907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009012248 -0.049011680 -0.000002790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007868763 -0.006670398 -0.000092980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008145666 -0.006634619 0.000009753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002871396 -0.003164554 0.000015614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002930841 -0.003186102 0.000003387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001949089 0.007725970 0.000047310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001636617 0.007756630 0.000058962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067992 0.033217202 -0.000039703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000128935 -0.036517384 -0.000032394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000866449 -0.013819167 -0.000031556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000880088 -0.013826575 0.000012978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006373183 0.004310229 -0.000013201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006230133 0.004193167 -0.000026039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030116352 0.011163512 0.000115620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030121300 0.011163162 -0.000001065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006846939 0.020525346 -0.000022194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006667140 0.020555525 0.000031919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329964 -0.004610317 -0.000001831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000326757 -0.004540371 -0.000001278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004717019 0.004369379 -0.000003902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004703146 0.004372059 -0.000002302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006594524 -0.003156314 0.000001131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006648391 -0.003146870 -0.000003139</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065889710</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017300803</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46383229408</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386345705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031162974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386324749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000209557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386366508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386377084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386379371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386379698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386379700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386379705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386379700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000054</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">-1096.46386380</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.091714216492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.780990890613e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.983553871007e+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=371777784.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183326 IEndB=      183326 NGot=  4160749568 MDV=  3795296337</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3795296337 LenY=  3795242072</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="232">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-18.827652 -18.827648 -18.827461 -18.827458 -18.807142 -18.803746 -14.237913 -14.237912 -10.042913 -10.040448 -10.013627 -10.013615 -9.984160 -9.984148 -9.983300 -9.983294 -9.975504 -9.975497 -9.973626 -9.973619 -9.969384 -9.969378 -1.137751 -1.137740 -1.001482 -0.998449 -0.983119 -0.983117 -0.862120 -0.855442 -0.801341 -0.775797 -0.755156 -0.748178 -0.707507 -0.678904 -0.662954 -0.614908 -0.612455 -0.585665 -0.568365 -0.538496 -0.529367 -0.507033 -0.502928 -0.496094 -0.495924 -0.492777 -0.480678 -0.462550 -0.458853 -0.443301 -0.442189 -0.439829 -0.438990 -0.435387 -0.413418 -0.406214 -0.400090 -0.392692 -0.390821 -0.372388 -0.362559 -0.360181 -0.298395 -0.297554 -0.296112 -0.295771 -0.290068 -0.287323 -0.282542 -0.282229 -0.264942 -0.264687 -0.261183 -0.252864 -0.188404 -0.165477 -0.160390 -0.126633 -0.098118 -0.082368 -0.039168 -0.028086 0.025764 0.032353 0.045252 0.076822 0.083802 0.095196 0.100635 0.108451 0.109377 0.117870 0.121319 0.124398 0.127359 0.137212 0.145864 0.158577 0.170467 0.171488 0.198543 0.201480 0.203416 0.207283 0.215376 0.215652 0.227733 0.230394 0.243315 0.256104 0.256555 0.257443 0.260758 0.266068 0.281256 0.284167 0.287475 0.294611 0.300458 0.311454 0.315412 0.318687 0.322556 0.328889 0.331541 0.334043 0.347322 0.353102 0.366558 0.367974 0.375373 0.379039 0.380783 0.408680 0.421167 0.421177 0.440008 0.443299 0.443398 0.446216 0.463414 0.474842 0.495881 0.502335 0.504252 0.508366 0.514434 0.520525 0.528836 0.537942 0.539480 0.555155 0.564360 0.573479 0.578583 0.602956 0.603090 0.635190 0.644350 0.648637 0.655564 0.659163 0.670233 0.708231 0.711707 0.712714 0.738774 0.741095 0.742937 0.757842 0.792198 0.792438 0.793923 0.813067 0.845824 0.860935 0.866667 0.885072 0.890514 0.910684 0.919593 0.964811 0.967925 0.988473 0.998617 1.027364 1.032321 1.037817 1.086309 1.089076 1.102138 1.131675 1.162188 1.182292 1.188172 1.224599 1.282981 1.317696 1.348313 1.358224 1.399800 1.423079 1.524507 1.527919 1.604233 1.683279 1.730034 1.741016 22.171559 22.387136 22.440127 22.518912 22.522156 22.540125 22.561013 22.622358 22.656497 22.663734 22.684315 22.685351 22.736346 22.736507 31.313888 31.317910 41.422683 41.422720 41.487276 41.517872 41.531257 41.535677</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
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               </property>
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                     </list>
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                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.31242473e-05 1.79209374e+00 -3.14109991e-04</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">-0.0001 4.5550 -0.0008</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5550</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.9863 -137.4087 -121.2782</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0006 0.0006 0.0032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.0952 3.4823 19.6129 0.0006 0.0006 0.0032</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0074 14.6727 -0.0213 -0.0023 132.3713 -0.0379 0.0000 -6.8449 -0.0056 0.0052</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11427.7388 -1947.9557 -117.9022 0.0549 -0.0766 0.0311 -0.0029 -0.0915 -0.0227 -1877.5527 -1451.6652 -313.5525 0.0288 -0.0413 0.0088</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">-1096.4638638</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.566E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.32E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-17.1707353,2.5890359,14.5816994,0.0004101,0.0004746,0.0023661</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H6N2O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000531 1.7920937 -0.0003141</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="-0.0000153"
                        y3="-2.31651883"
                        z3="0.00010516">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000108 -0.000041032 -0.000040517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000290 -0.000005297 0.000026102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006498 -0.000005163 -0.000021881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004191 0.000011843 -0.000011537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001667 0.000001145 -0.000020798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014183 -0.000009402 -0.000011622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000078128 -0.000038838 0.000061369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000080956 -0.000041325 0.000033694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028558 0.000011256 -0.000041119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000029307 0.000011210 -0.000041712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000027008 -0.000004557 0.000029305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000026579 -0.000004354 0.000029489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000105 -0.000047795 0.000124072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000086 0.000090487 -0.000084486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026323 0.000013961 -0.000010277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000022138 0.000012115 -0.000008599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000069315 0.000019411 0.000007899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000068622 0.000018625 0.000007288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011526 0.000038194 -0.000011373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000015357 0.000040364 -0.000004844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000028902 -0.000048587 -0.000005271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000032700 -0.000051177 -0.000004511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008156 -0.000006330 0.000000258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008170 -0.000007716 0.000000261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000018814 0.000001530 0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000019180 0.000001624 -0.000000046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010217 0.000019495 -0.000000675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008732 0.000020313 -0.000000480</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.00000902"
                        y3="3.19957548"
                        z3="-0.00001568"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.08453353"
                        y3="-0.29199053"
                        z3="0.00033583"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.08455549"
                        y3="-0.29210545"
                        z3="0.00033625"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.95465177"
                        y3="-2.27493237"
                        z3="-0.00010958"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.95466936"
                        y3="-2.27498736"
                        z3="0.00027406"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.99930297"
                        y3="-0.98822146"
                        z3="-0.00013216"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.99930254"
                        y3="-0.98828458"
                        z3="0.00015202"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.2798863"
                        y3="-0.27090927"
                        z3="-0.00009798"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.27987614"
                        y3="-0.27092095"
                        z3="-0.00002547"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.28137048"
                        y3="1.15543052"
                        z3="0.0000245"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.28137117"
                        y3="1.15541783"
                        z3="0.00008679"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.00000845"
                        y3="-1.04919425"
                        z3="-0.00034632"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.00000356"
                        y3="1.93068749"
                        z3="0.00024689"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.504462"
                        y3="-0.97775871"
                        z3="-0.00012332"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.50444604"
                        y3="-0.97778054"
                        z3="0.00002818"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.50989029"
                        y3="1.86234059"
                        z3="0.00006563"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.50989756"
                        y3="1.86231347"
                        z3="0.00018072"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.7034597"
                        y3="-0.24638996"
                        z3="-0.00007203"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.7034618"
                        y3="-0.24643447"
                        z3="0.00013268"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.73142124"
                        y3="1.16787513"
                        z3="0.00002948"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.73142129"
                        y3="1.16783411"
                        z3="0.00020675"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.50741869"
                        y3="-2.07136648"
                        z3="-0.00024109"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.50738689"
                        y3="-2.07138714"
                        z3="-0.00006936"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.47897313"
                        y3="2.95582247"
                        z3="0.00017589"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.47899184"
                        y3="2.95579555"
                        z3="0.00027958"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.69410655"
                        y3="1.68516787"
                        z3="0.0000847"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.69410765"
                        y3="1.68512189"
                        z3="0.00028788"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.1595999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H6N2O6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)12-6-8(16(21)22)2-4-10(12)13/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s10;s2s11s12;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069057</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H6N2O6)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="-0.00002"
                        y3="-2.31652"
                        z3="0.00011"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.00001"
                        y3="3.19958"
                        z3="-0.00002"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.08453"
                        y3="-0.29199"
                        z3="0.00034"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.08455"
                        y3="-0.29211"
                        z3="0.00034"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.95465"
                        y3="-2.27493"
                        z3="-0.00011"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.95467"
                        y3="-2.27499"
                        z3="0.00027"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.9993"
                        y3="-0.98822"
                        z3="-0.00013"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.9993"
                        y3="-0.98829"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.27989"
                        y3="-0.27091"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.27988"
                        y3="-0.27092"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.28137"
                        y3="1.15543"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.28137"
                        y3="1.15542"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.00001"
                        y3="-1.04919"
                        z3="-0.00035"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0000"
                        y3="1.93069"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.50446"
                        y3="-0.97776"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.50445"
                        y3="-0.97778"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.50989"
                        y3="1.86234"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.5099"
                        y3="1.86231"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.70346"
                        y3="-0.24639"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.70346"
                        y3="-0.24643"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.73142"
                        y3="1.16787"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.73142"
                        y3="1.16783"
                        z3="0.00021"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.50742"
                        y3="-2.07137"
                        z3="-0.00024"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.50739"
                        y3="-2.07139"
                        z3="-0.00007"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.47897"
                        y3="2.95582"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.47899"
                        y3="2.9558"
                        z3="0.00028"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.69411"
                        y3="1.68517"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.69411"
                        y3="1.68512"
                        z3="0.00029"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
               </bondArray>
               <formula concise="C 14 H 6 N 2 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.1595999999998</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/C14H6N2O6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)12-6-8(16(21)22)2-4-10(12)13/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s10;s2s11s12;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/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-29900.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=000069057-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">000069057</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000124 0.000033 0.000786 0.000264</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.667929e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                  </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="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">1609.2589744395</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.000015"
                                 y3="-2.316519"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.000009"
                                 y3="3.199575"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.084534"
                                 y3="-0.291991"
                                 z3="0.000336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.084555"
                                 y3="-0.292105"
                                 z3="0.000336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.954652"
                                 y3="-2.274932"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.954669"
                                 y3="-2.274987"
                                 z3="0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.999303"
                                 y3="-0.988221"
                                 z3="-0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.999303"
                                 y3="-0.988285"
                                 z3="0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.279886"
                                 y3="-0.270909"
                                 z3="-0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.279876"
                                 y3="-0.270921"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.28137"
                                 y3="1.155431"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.281371"
                                 y3="1.155418"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.000008"
                                 y3="-1.049194"
                                 z3="-0.000346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.000004"
                                 y3="1.930687"
                                 z3="0.000247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.504462"
                                 y3="-0.977759"
                                 z3="-0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.504446"
                                 y3="-0.977781"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.50989"
                                 y3="1.862341"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.509898"
                                 y3="1.862313"
                                 z3="0.000181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.70346"
                                 y3="-0.24639"
                                 z3="-0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.703462"
                                 y3="-0.246434"
                                 z3="0.000133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.731421"
                                 y3="1.167875"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.731421"
                                 y3="1.167834"
                                 z3="0.000207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.507419"
                                 y3="-2.071366"
                                 z3="-0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.507387"
                                 y3="-2.071387"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.478973"
                                 y3="2.955822"
                                 z3="0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.478992"
                                 y3="2.955796"
                                 z3="0.00028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.694107"
                                 y3="1.685168"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.694108"
                                 y3="1.685122"
                                 z3="0.000288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 6 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.1595999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H6N2O6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)12-6-8(16(21)22)2-4-10(12)13/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s10;s2s11s12;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.516094 0.000000 6.412494 7.015176 0.000000 6.412507 7.015236 12.169089 0.000000 4.954812 7.383691 2.282255 11.215868 0.000000 4.954858 7.383731 11.215894 2.282206 9.909321 0.000000 5.172742 6.521561 1.289365 11.105696 1.287485 10.036799 0.000000 5.172754 6.521588 11.105686 1.289356 10.036766 1.287476 9.998606 0.000000 2.413004 3.698972 4.804694 7.364472 4.185692 6.548741 3.787955 6.320035 0.000000 2.413005 3.698973 7.364440 4.804726 6.548694 4.185736 6.320016 3.787974 2.559762 0.000000 3.700852 2.412562 5.016514 7.506811 5.025972 7.117299 4.291651 6.636443 1.426341 2.931631 0.000000 3.700851 2.412564 7.506767 5.016563 7.117253 5.026012 6.636419 4.291676 2.931629 1.426340 2.562741 0.000000 1.267325 4.248769 6.131461 6.131484 5.104011 5.104057 4.999667 4.999682 1.497937 1.497936 2.549953 2.549950 0.000000 4.247206 1.268888 6.477801 6.477852 6.498911 6.498954 5.789050 5.789075 2.546594 2.546596 1.497645 1.497646 2.979881 0.000000 2.839812 4.870574 3.645160 8.616341 2.772380 7.571092 2.494863 7.503772 1.413939 3.849784 2.458954 4.345455 2.505473 3.838152 0.000000 2.839814 4.870576 8.616315 3.645179 7.571046 2.772424 7.503756 2.494879 3.849784 1.413939 4.345457 2.458953 2.505472 3.838153 5.008908 0.000000 4.874663 2.843904 4.173635 8.860368 4.805610 8.534467 3.784558 8.032064 2.462451 4.348923 1.417386 3.856605 3.844027 2.510824 2.840105 5.762800 0.000000 4.874659 2.843908 8.860321 4.173690 8.534419 4.805638 8.032039 3.784580 4.348919 2.462446 3.856604 1.417385 3.844022 2.510825 5.762796 2.840099 5.019788 0.000000 4.242751 5.058691 2.381511 9.788122 2.383372 8.892604 1.493159 8.734328 2.423698 4.983396 2.798504 5.178186 3.789466 4.295964 1.404456 6.250842 2.423088 6.561436 0.000000 4.242758 5.058710 9.788102 2.381531 8.892567 2.383390 8.734321 1.493167 4.983408 2.423710 5.178202 2.798520 3.789474 4.295981 6.250852 1.404460 6.561454 2.423099 7.406922 0.000000 5.105330 4.248691 2.769179 9.923957 3.653658 9.343525 2.501255 8.993029 2.842556 5.213754 2.450083 5.012807 4.340373 3.808597 2.471674 6.594686 1.405141 6.279833 1.414541 7.568207 0.000000 5.105324 4.248695 9.923914 2.769235 9.343474 3.653677 8.993004 2.501274 5.213749 2.842550 5.012806 2.450081 4.340366 3.808598 6.594680 2.471666 6.279833 1.405140 7.568189 1.414544 7.462842 0.000000 2.519360 5.836952 3.995238 8.774268 2.455685 7.464866 2.717110 7.584454 2.179101 4.193472 3.451871 4.976652 2.707757 4.722669 1.093611 5.129787 3.933708 6.375524 2.181983 6.473440 3.462783 7.029619 0.000000 2.519356 5.836950 8.774244 3.995244 7.464815 2.455737 7.584434 2.717123 4.193466 2.179096 4.976649 3.451867 2.707750 4.722665 5.129781 1.093610 6.375522 3.933701 6.473425 2.181983 7.029619 3.462775 5.014806 0.000000 5.826046 2.490937 4.852665 9.158769 5.787035 9.089576 4.680549 8.454620 3.442325 4.953869 2.162328 4.169130 4.710140 2.682579 3.933664 6.348834 1.093918 5.107308 3.428342 6.962539 2.182975 6.462654 5.027268 7.080721 0.000000 5.826043 2.490941 9.158717 4.852726 9.089531 5.787060 8.454594 4.680571 4.953866 3.442322 4.169129 2.162327 4.710137 2.682579 6.348832 3.933659 5.107307 1.093920 6.962522 3.428353 6.462654 2.182977 7.080724 5.027263 4.957965 0.000000 6.168306 4.932358 2.417115 10.958520 3.968662 10.429847 2.690753 10.055324 3.934862 6.286076 3.453606 5.998914 5.432431 4.700527 3.447568 7.675315 2.191391 7.206183 2.170783 8.616859 1.092866 8.441395 4.346625 8.122390 2.553699 7.284768 0.000000 6.168300 4.932356 10.958472 2.417182 10.429794 3.968672 10.055296 2.690771 6.286069 3.934855 5.998909 3.453601 5.432422 4.700523 7.675308 3.447560 7.206177 2.191385 8.616837 2.170781 8.441391 1.092865 8.122388 4.346620 7.284763 2.553694 9.388215 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H6N2O6</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="-0.000003"
                                 y3="-2.282776"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.000018"
                                 y3="3.233318"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.084533"
                                 y3="-0.258297"
                                 z3="-0.00027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.084556"
                                 y3="-0.258312"
                                 z3="-0.00027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.954635"
                                 y3="-2.241229"
                                 z3="0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.954686"
                                 y3="-2.241204"
                                 z3="-0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.999296"
                                 y3="-0.954518"
                                 z3="0.000198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.99931"
                                 y3="-0.954501"
                                 z3="-0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.279885"
                                 y3="-0.237176"
                                 z3="0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.279877"
                                 y3="-0.237167"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.28138"
                                 y3="1.189164"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.281361"
                                 y3="1.189172"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.000001"
                                 y3="-1.015451"
                                 z3="0.000412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.000013"
                                 y3="1.96443"
                                 z3="-0.000181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.504455"
                                 y3="-0.944036"
                                 z3="0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.504453"
                                 y3="-0.944017"
                                 z3="0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.509906"
                                 y3="1.896064"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.509882"
                                 y3="1.896077"
                                 z3="-0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.703459"
                                 y3="-0.212677"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.703463"
                                 y3="-0.212661"
                                 z3="-0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.731432"
                                 y3="1.201588"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.73141"
                                 y3="1.201608"
                                 z3="-0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.507403"
                                 y3="-2.037643"
                                 z3="0.000307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.507403"
                                 y3="-2.037623"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.478998"
                                 y3="2.989545"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.478967"
                                 y3="2.989559"
                                 z3="-0.000214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.694122"
                                 y3="1.718873"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.694093"
                                 y3="1.718903"
                                 z3="-0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 6 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.1595999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H6N2O6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)12-6-8(16(21)22)2-4-10(12)13/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s10;s2s11s12;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7132806 0.1335978 0.1125223</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= 10440 NPrTT= 55758 LenC2= 8663 LenP2D= 28567.</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= 232 RedAO= T EigKep= 1.60D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 218 218 218 218 218 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.86047417754</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.79482668606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.065647491484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.40280642418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.392020261882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.91029736029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.507490936106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.31984249209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.409545131808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.62309284527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.696749646825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.37878879903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.755695953763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.43622015251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057431353481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46106723308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024847080568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46361065605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002543422970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46383927427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228618224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386418999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024915716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386462431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000434324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46384102750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023596815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46366573966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000175287834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46384923402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183494358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386090386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011669843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386360534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002701474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386372108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386379195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386379321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386379649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386379691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386379694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1096.46386379696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1096.46386380</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.091714219345e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.780990959474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.983553901893e+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=371777696.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183238 IEndB=      183238 NGot=   939524096 MDV=   574070953</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574070953 LenY=   574016688</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523580 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=371603086.</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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.36D-14 1.15D-09 XBig12= 1.05D+03 2.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.36D-14 1.15D-09 XBig12= 1.05D+03 6.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.36D-14 1.15D-09 XBig12= 2.46D+00 1.71D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.36D-14 1.15D-09 XBig12= 7.46D-03 1.06D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.36D-14 1.15D-09 XBig12= 1.60D-06 1.44D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 1.36D-14 1.15D-09 XBig12= 1.77D-10 1.84D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.36D-14 1.15D-09 XBig12= 1.23D-13 3.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.36D-14 1.15D-09 XBig12= 8.04D-16 4.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 454 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 206.08 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">335.077 0.000 216.634 0.004 -0.005 66.526</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">626.361 0.002 693.090 0.001 -0.010 101.179</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">PT2216.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 15:16:05 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.82765 -18.82765 -18.82746 -18.82746 -18.80714 -18.80375 -14.23791 -14.23791 -10.04291 -10.04045 -10.01363 -10.01362 -9.98416 -9.98415 -9.98330 -9.98329 -9.97550 -9.97550 -9.97363 -9.97362 -9.96938 -9.96938 -1.13775 -1.13774 -1.00148 -0.99845 -0.98312 -0.98312 -0.86212 -0.85544 -0.80134 -0.77580 -0.75516 -0.74818 -0.70751 -0.67890 -0.66295 -0.61491 -0.61245 -0.58567 -0.56836 -0.53850 -0.52937 -0.50703 -0.50293 -0.49609 -0.49592 -0.49278 -0.48068 -0.46255 -0.45885 -0.44330 -0.44219 -0.43983 -0.43899 -0.43539 -0.41342 -0.40621 -0.40009 -0.39269 -0.39082 -0.37239 -0.36256 -0.36018 -0.29839 -0.29755 -0.29611 -0.29577 -0.29007 -0.28732 -0.28254 -0.28223 -0.26494 -0.26469 -0.26118 -0.25286</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.18840 -0.16548 -0.16039 -0.12663 -0.09812 -0.08237 -0.03917 -0.02809 0.02576 0.03235 0.04525 0.07682 0.08380 0.09520 0.10063 0.10845 0.10938 0.11787 0.12132 0.12440 0.12736 0.13721 0.14586 0.15858 0.17047 0.17149 0.19854 0.20148 0.20342 0.20728 0.21538 0.21565 0.22773 0.23039 0.24331 0.25610 0.25656 0.25744 0.26076 0.26607 0.28126 0.28417 0.28747 0.29461 0.30046 0.31145 0.31541 0.31869 0.32256 0.32889 0.33154 0.33404 0.34732 0.35310 0.36656 0.36797 0.37537 0.37904 0.38078 0.40868 0.42117 0.42118 0.44001 0.44330 0.44340 0.44622 0.46341 0.47484 0.49588 0.50234 0.50425 0.50837 0.51443 0.52052 0.52884 0.53794 0.53948 0.55515 0.56436 0.57348 0.57858 0.60296 0.60309 0.63519 0.64435 0.64864 0.65556 0.65916 0.67023 0.70823 0.71171 0.71271 0.73877 0.74109 0.74294 0.75784 0.79220 0.79244 0.79392 0.81307 0.84582 0.86094 0.86667 0.88507 0.89051 0.91068 0.91959 0.96481 0.96792 0.98847 0.99862 1.02736 1.03232 1.03782 1.08631 1.08908 1.10214 1.13168 1.16219 1.18229 1.18817 1.22460 1.28298 1.31770 1.34831 1.35822 1.39980 1.42308 1.52451 1.52792 1.60423 1.68328 1.73003 1.74102 22.17156 22.38714 22.44013 22.51891 22.52216 22.54013 22.56101 22.62236 22.65650 22.66373 22.68432 22.68535 22.73635 22.73651 31.31389 31.31791 41.42268 41.42272 41.48728 41.51787 41.53126 41.53568</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O O N N C C C C C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.163194 -0.166279 -0.188467 -0.188466 -0.179451 -0.179450 0.025508 0.025505 0.281700 0.281700 0.285611 0.285618 -0.190381 -0.196208 -0.495120 -0.495130 -0.345112 -0.345112 0.406268 0.406280 -0.376980 -0.376986 0.341347 0.341346 0.300875 0.300875 0.301854 0.301852</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 N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.163194 -0.166279 -0.188467 -0.188466 -0.179451 -0.179450 0.025508 0.025505 0.281700 0.281700 0.285611 0.285618 -0.190381 -0.196208 -0.153773 -0.153784 -0.044236 -0.044237 0.406268 0.406280 -0.075126 -0.075134</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">5.99758158e-05 1.79209413e+00 3.13190580e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.35077363e+02 1.37980921e-04 2.16634004e+02 3.95066679e-03 -5.23195127e-03 6.65262075e+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">-7.6029 -5.6403 -0.0012 -0.0005 0.0007 3.5280 30.8213 44.7141 51.4278</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        <array dataType="xsd:double" id="a1.50" size="3">0.000008204 -0.000006816 0.000000292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000008161 -0.000008102 0.000000215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000018831 0.000002110 0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000019237 0.000001011 -0.000000058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000010629 0.000019297 -0.000000724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000009137 0.000020118 -0.000000468</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.000009"
                        y3="3.199575"
                        z3="-0.000016"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.084534"
                        y3="-0.291991"
                        z3="0.000336"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.084555"
                        y3="-0.292105"
                        z3="0.000336"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.954652"
                        y3="-2.274932"
                        z3="-0.00011"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.954669"
                        y3="-2.274987"
                        z3="0.000274"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.999303"
                        y3="-0.988221"
                        z3="-0.000132"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.999303"
                        y3="-0.988285"
                        z3="0.000152"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.279886"
                        y3="-0.270909"
                        z3="-0.000098"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.279876"
                        y3="-0.270921"
                        z3="-0.000025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.28137"
                        y3="1.155431"
                        z3="0.000024"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.281371"
                        y3="1.155418"
                        z3="0.000087"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.000008"
                        y3="-1.049194"
                        z3="-0.000346"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.000004"
                        y3="1.930687"
                        z3="0.000247"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.504462"
                        y3="-0.977759"
                        z3="-0.000123"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.504446"
                        y3="-0.977781"
                        z3="0.000028"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.50989"
                        y3="1.862341"
                        z3="0.000066"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.509898"
                        y3="1.862313"
                        z3="0.000181"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.70346"
                        y3="-0.24639"
                        z3="-0.000072"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.703462"
                        y3="-0.246434"
                        z3="0.000133"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.731421"
                        y3="1.167875"
                        z3="0.000029"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.731421"
                        y3="1.167834"
                        z3="0.000207"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.507419"
                        y3="-2.071366"
                        z3="-0.000241"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.507387"
                        y3="-2.071387"
                        z3="-0.000069"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.478973"
                        y3="2.955822"
                        z3="0.000176"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.478992"
                        y3="2.955796"
                        z3="0.00028"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.694107"
                        y3="1.685168"
                        z3="0.000085"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.694108"
                        y3="1.685122"
                        z3="0.000288"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.1595999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H6N2O6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)12-6-8(16(21)22)2-4-10(12)13/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s10;s2s11s12;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
