<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270191</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.94373"
                        y3="0.40395"
                        z3="-0.07329"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.90585"
                        y3="-1.58405"
                        z3="-0.39349"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.97363"
                        y3="-0.89937"
                        z3="-0.94025"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.16344"
                        y3="1.12696"
                        z3="-0.20824"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.52362"
                        y3="0.10919"
                        z3="-0.42131"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57763"
                        y3="0.07959"
                        z3="0.74108"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.01145"
                        y3="0.06922"
                        z3="1.1895"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.01102"
                        y3="-1.05568"
                        z3="0.13767"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.2051"
                        y3="1.22622"
                        z3="0.95881"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1017"
                        y3="0.09866"
                        z3="-0.02007"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.32751"
                        y3="-1.0512"
                        z3="-0.24648"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.54629"
                        y3="1.23973"
                        z3="0.57978"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94425"
                        y3="-0.51116"
                        z3="0.1573"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.97046"
                        y3="0.02664"
                        z3="-1.03199"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.10144"
                        y3="-0.53659"
                        z3="2.12498"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.35664"
                        y3="1.09228"
                        z3="1.47488"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.62988"
                        y3="-1.94308"
                        z3="-0.04424"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.23063"
                        y3="2.11177"
                        z3="1.42199"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.78106"
                        y3="-1.92952"
                        z3="-0.72043"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.1693"
                        y3="2.12655"
                        z3="0.74286"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.51112"
                        y3="-0.15687"
                        z3="-2.00863"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.61952"
                        y3="0.90901"
                        z3="-1.04357"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.49535"
                        y3="-0.86494"
                        z3="-0.67525"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <formula concise="C9H9NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10059999999993</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/C9H9NO4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,2,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s5;s8s10;s9s10;s1s2s7;s1;s7;s7;s8;s9;s11;s12;s14;s14;s14;/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-845.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=000270191.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270191</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">13 14 13 5 5 10 7 8 9 13 15 16 11 17 12 18 11 12 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.3746 1.4545 1.2066 1.2202 1.2209 1.4775 1.5023 1.405 1.4053 1.5074 1.1181 1.1168 1.3926 1.0971 1.3938 1.0902 1.4046 1.4037 1.0963 1.096 1.0948 1.0954 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">13 3 3 4 7 7 8 6 6 6 13 13 15 6 6 11 6 6 12 5 5 11 8 8 10 9 9 10 1 1 2 1 1 1 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">14 4 10 10 8 9 9 13 15 16 15 16 16 11 17 17 12 18 18 11 12 12 10 19 19 10 20 20 2 7 7 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">116.8154 124.7472 117.6788 117.574 120.4979 119.4043 120.0807 112.8828 109.2853 111.4043 108.3293 109.6577 104.9309 120.2324 119.8229 119.9388 120.1158 120.396 119.488 119.5067 119.4097 121.0835 119.2074 120.9543 119.8383 119.2796 120.9559 119.7645 122.5826 107.9672 129.4352 109.5915 102.4892 109.574 111.9754 110.8229 112.0545</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">14 14 13 13 13 3 3 4 4 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 15 15 16 16 6 6 17 17 6 6 18 18 5 5 12 12 5 5 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">13 13 14 14 14 10 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">2 7 21 22 23 11 12 11 12 13 15 16 13 15 16 11 17 11 17 12 18 12 18 1 2 1 2 1 2 10 19 10 19 10 20 10 20 8 19 8 19 9 20 9 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">-0.3731 -179.0857 -60.1652 -179.2213 61.6393 -0.0716 -179.9801 179.9859 0.0775 -45.847 74.7713 -169.7389 135.6551 -103.7266 11.7633 -178.4425 2.4436 0.0452 -179.0687 178.3569 -1.8082 -0.1474 179.6876 -126.3409 55.0638 112.4966 -66.0988 -1.4927 179.912 0.1641 -179.85 179.2769 -0.7371 0.0372 179.985 -179.7992 0.1486 179.816 -0.1701 -0.2771 179.7368 -179.9166 0.1349 0.1764 -179.7721</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">115</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5253 NPrTT= 27349 LenC2= 4701 LenP2D= 16114.</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= 158 RedAO= T EigKep= 5.80D-04 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 115</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="63">0.00049 0.00168 0.00663 0.00960 0.01589 0.01650 0.02017 0.02032 0.02067 0.02082 0.02103 0.02112 0.02124 0.02129 0.03986 0.05253 0.06609 0.09835 0.09874 0.10185 0.10657 0.13302 0.14496 0.15871 0.15997 0.16001 0.16031 0.16050 0.16082 0.19078 0.21925 0.22162 0.23360 0.24264 0.24596 0.24999 0.25007 0.25526 0.26105 0.26878 0.29714 0.31537 0.31721 0.31928 0.33881 0.34111 0.34159 0.34192 0.34291 0.34447 0.34789 0.35725 0.38823 0.41504 0.42589 0.44993 0.45423 0.46176 0.47947 0.49264 0.68102 0.95122 1.00170</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.12448826D-08.</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">0.00072676 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000021 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="105">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="105">2.63113 2.80998 2.36521 2.44081 2.44146 2.80337 2.88462 2.68526 2.68039 2.88695 2.09156 2.07956 2.65933 2.06878 2.66264 2.07016 2.66930 2.66654 2.06559 2.06555 2.08351 2.07567 2.08364 2.01894 2.16382 2.05980 2.05957 2.10606 2.09600 2.08109 1.95839 1.90939 1.93487 1.86318 1.90528 1.89023 2.10560 2.08274 2.09472 2.11033 2.08812 2.08474 2.07811 2.07663 2.12844 2.07268 2.12599 2.08451 2.06820 2.12864 2.08635 2.15487 1.93231 2.19601 1.91972 1.82747 1.92244 1.94252 1.90765 1.94298 -0.00872 3.13109 -1.06350 3.13095 1.04028 -0.00434 3.13909 3.13707 -0.00270 -1.01971 1.04473 3.12816 2.13105 -2.08771 -0.00428 -3.12764 0.03096 0.00487 -3.11971 3.12687 -0.01575 -0.00569 3.13487 -1.99932 1.14044 2.19228 -0.95115 0.15271 -2.99072 -0.00005 -3.14148 3.12442 -0.01701 0.00164 -3.14110 -3.13892 0.00153 3.13932 -0.00243 -0.00416 3.13728 -3.14012 0.00260 0.00336 -3.13711</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="105">-0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="105">-0.00004 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00003 -0.00002 0.00007 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00008 0.00009 -0.00001 -0.00012 0.00002 0.00002 0.00000 0.00004 0.00006 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00003 0.00004 -0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00011 0.00008 0.00009 0.00009 -0.00009 -0.00007 -0.00006 -0.00004 0.00013 0.00006 0.00015 0.00009 0.00002 0.00011 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00070 0.00061 0.00075 0.00066 0.00067 0.00058 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="105">-0.00010 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00005 -0.00001 -0.00007 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00006 0.00001 -0.00007 -0.00003 -0.00008 -0.00005 0.00006 0.00004 0.00004 -0.00010 -0.00010 0.00031 0.00029 0.00031 -0.00010 -0.00012 -0.00011 -0.00013 -0.00023 -0.00024 -0.00015 -0.00021 -0.00023 -0.00013 -0.00004 -0.00004 -0.00006 -0.00005 0.00007 0.00006 0.00008 0.00007 0.00021 0.00020 0.00019 0.00018 0.00019 0.00018 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="105">-0.00013 0.00003 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00006 -0.00004 0.00007 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00008 0.00010 -0.00003 -0.00016 0.00006 0.00007 -0.00002 -0.00003 0.00009 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00004 0.00009 0.00005 -0.00015 -0.00003 -0.00006 -0.00004 0.00005 0.00005 0.00003 -0.00012 -0.00022 0.00039 0.00038 0.00040 -0.00020 -0.00020 -0.00017 -0.00017 -0.00010 -0.00019 0.00000 -0.00012 -0.00021 -0.00002 -0.00005 -0.00006 -0.00002 -0.00003 0.00007 0.00006 0.00005 0.00003 0.00090 0.00080 0.00094 0.00084 0.00086 0.00076 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="105">2.63100 2.81001 2.36525 2.44081 2.44146 2.80333 2.88458 2.68532 2.68035 2.88703 2.09153 2.07956 2.65931 2.06880 2.66267 2.07016 2.66932 2.66651 2.06559 2.06555 2.08350 2.07567 2.08364 2.01893 2.16386 2.05978 2.05955 2.10598 2.09611 2.08107 1.95823 1.90945 1.93493 1.86316 1.90525 1.89032 2.10562 2.08272 2.09473 2.11034 2.08814 2.08470 2.07811 2.07664 2.12843 2.07268 2.12598 2.08452 2.06821 2.12858 2.08639 2.15497 1.93236 2.19586 1.91968 1.82741 1.92239 1.94257 1.90770 1.94301 -0.00884 3.13087 -1.06311 3.13133 1.04069 -0.00453 3.13889 3.13690 -0.00287 -1.01981 1.04454 3.12816 2.13092 -2.08792 -0.00430 -3.12769 0.03091 0.00485 -3.11974 3.12695 -0.01570 -0.00564 3.13490 -1.99842 1.14124 2.19322 -0.95031 0.15357 -2.98996 -0.00006 -3.14149 3.12441 -0.01702 0.00161 -3.14114 -3.13894 0.00150 3.13935 -0.00241 -0.00413 3.13730 -3.14011 0.00260 0.00336 -3.13711</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">0.000044 0.000008 0.003078 0.000727</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.430680e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">13 14 13 5 5 10 7 8 9 13 15 16 11 17 12 18 11 12 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.3923 1.487 1.2516 1.2916 1.292 1.4835 1.5265 1.421 1.4184 1.5277 1.1068 1.1005 1.4073 1.0948 1.409 1.0955 1.4125 1.4111 1.0931 1.093 1.1025 1.0984 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">13 3 3 4 7 7 8 6 6 6 13 13 15 6 6 11 6 6 12 5 5 11 8 8 10 9 9 10 1 1 2 1 1 1 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">14 4 10 10 8 9 9 13 15 16 15 16 16 11 17 17 12 18 18 11 12 12 10 19 19 10 20 20 2 7 7 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">115.6767 123.9778 118.0177 118.0045 120.6681 120.092 119.2378 112.2074 109.4003 110.8597 106.7521 109.1642 108.302 120.642 119.3324 120.0184 120.9132 119.6402 119.4466 119.067 118.9823 121.9507 118.7561 121.8104 119.4336 118.4991 121.9619 119.5389 123.465 110.7131 125.8218 109.9917 104.7062 110.1474 111.2982 109.3001 111.3247</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">14 14 13 13 13 3 3 4 4 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 15 15 16 16 6 6 17 17 6 6 18 18 5 5 12 12 5 5 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">13 13 14 14 14 10 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">2 7 21 22 23 11 12 11 12 13 15 16 13 15 16 11 17 11 17 12 18 12 18 1 2 1 2 1 2 10 19 10 19 10 20 10 20 8 19 8 19 9 20 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-0.4995 179.3984 -60.9341 179.3903 59.6039 -0.2484 179.8565 179.7407 -0.1545 -58.4249 59.8585 179.2303 122.0999 -119.6167 -0.245 -179.2006 1.774 0.2791 -178.7463 179.1566 -0.9026 -0.3261 179.6147 -114.5526 65.3423 125.6084 -54.4967 8.7496 -171.3555 -0.0029 -179.9935 179.0158 -0.9747 0.0942 -179.9716 -179.8467 0.0875 179.87 -0.1392 -0.2381 179.7527 -179.9154 0.1488 0.1927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.943733"
                                 y3="0.403953"
                                 z3="-0.073285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.905845"
                                 y3="-1.584053"
                                 z3="-0.393491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.973632"
                                 y3="-0.899368"
                                 z3="-0.940252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.163436"
                                 y3="1.126956"
                                 z3="-0.208243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.523623"
                                 y3="0.109193"
                                 z3="-0.421306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.57763"
                                 y3="0.079588"
                                 z3="0.741077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.01145"
                                 y3="0.069222"
                                 z3="1.189496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.011018"
                                 y3="-1.055683"
                                 z3="0.137669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.2051"
                                 y3="1.226215"
                                 z3="0.958814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.101701"
                                 y3="0.098659"
                                 z3="-0.020068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.327512"
                                 y3="-1.051199"
                                 z3="-0.246484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.546294"
                                 y3="1.239734"
                                 z3="0.57978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.944249"
                                 y3="-0.511161"
                                 z3="0.157295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.97046"
                                 y3="0.026642"
                                 z3="-1.031995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.101442"
                                 y3="-0.536589"
                                 z3="2.124983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.356644"
                                 y3="1.092276"
                                 z3="1.474876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.629876"
                                 y3="-1.943082"
                                 z3="-0.044241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.230628"
                                 y3="2.111769"
                                 z3="1.421993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.781064"
                                 y3="-1.92952"
                                 z3="-0.720432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.169296"
                                 y3="2.126548"
                                 z3="0.742857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.511121"
                                 y3="-0.156873"
                                 z3="-2.008629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.619516"
                                 y3="0.909009"
                                 z3="-1.043567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.495345"
                                 y3="-0.864935"
                                 z3="-0.675246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H9NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10059999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9NO4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,2,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s5;s8s10;s9s10;s1s2s7;s1;s7;s7;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0770731 0.2790633 0.2612912</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.12160 -0.06265 -0.05604 -0.03927 0.04164 0.06823 0.07751 0.08587 0.09370 0.11844 0.11947 0.13776 0.13911 0.15248 0.15570 0.16601 0.16624 0.16832 0.17835 0.19638 0.20391 0.20911 0.23375 0.23600 0.25034 0.25819 0.26536 0.28221 0.28980 0.30209 0.30629 0.31125 0.31937 0.32930 0.33875 0.34652 0.35654 0.36816 0.37633 0.38336 0.39317 0.40764 0.42187 0.43369 0.43609 0.44821 0.46149 0.48271 0.49742 0.52369 0.53483 0.54889 0.56050 0.56570 0.61532 0.62315 0.63692 0.64962 0.65751 0.67716 0.68550 0.70819 0.73089 0.73860 0.75352 0.80491 0.81684 0.82735 0.84313 0.84930 0.87735 0.89148 0.91008 0.93883 0.94778 0.97484 1.00938 1.02012 1.04024 1.04433 1.06883 1.10532 1.11843 1.19317 1.25611 1.33020 1.34799 1.38695 1.45096 1.56763 1.62910 1.69113 1.80097 22.24899 22.42432 22.49321 22.52493 22.55186 22.60282 22.65063 22.70162 22.76842 31.33713 41.47081 41.48378 41.52328 41.59565</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">23  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="158">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</array>
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                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="158">1.13237 0.85929 0.95356 0.86982 1.06009 1.20427 1.17171 0.23267 0.39650 0.37304 1.13245 0.85923 0.97374 0.83421 1.22161 1.08291 1.10995 0.41526 0.23905 0.33933 1.13260 0.85894 0.98197 0.90663 1.29838 1.02620 1.02577 0.39345 0.24114 0.32088 1.13260 0.85894 0.98170 0.90672 1.23545 1.02054 1.09463 0.35725 0.23867 0.36220 1.15949 0.83052 0.90160 0.55745 1.03111 0.96871 0.98443 0.19565 0.07431 0.25808 1.17440 0.81396 0.76148 0.37475 0.89101 0.91171 0.78533 -0.10763 -0.21838 0.12592 1.17416 0.81413 0.72096 0.72500 0.88083 0.94499 0.89474 0.08888 0.25014 0.15820 1.17434 0.81400 0.75122 0.56602 0.92129 0.92506 0.78725 0.05760 0.15168 0.18071 1.17436 0.81402 0.75218 0.55349 0.91337 0.91654 0.80068 0.09966 0.16003 0.23230 1.17436 0.81397 0.76809 0.35983 0.78628 0.94661 0.85652 -0.02377 -0.17726 0.15793 1.17437 0.81401 0.75467 0.55831 0.92295 0.91764 0.78299 0.09524 0.13533 0.20986 1.17437 0.81403 0.75532 0.54926 0.93005 0.91986 0.77413 0.12174 0.12917 0.18604 1.17457 0.81395 0.80721 0.21608 0.82136 0.83014 0.82306 0.07417 0.07049 0.10956 1.17433 0.81433 0.75407 0.66595 0.81965 0.97533 0.85496 0.12757 0.18787 0.13367 0.49852 0.24596 0.50298 0.23828 0.50742 0.20743 0.51696 0.23415 0.50649 0.20941 0.50676 0.20968 0.51310 0.24260 0.51445 0.24950 0.51335 0.24525</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.0576 1.2140 1.6043</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.1512 -81.6128 -77.5111</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3786 5.2535 -0.2591</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.0595 1.4789 5.5806 -3.3786 5.2535 -0.2591</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-165.5798 19.7932 -8.4314 15.8529 4.4368 -2.6632 -3.0935 6.8468 5.0416 3.5107</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4193.2010 -464.3960 -305.5693 -148.7697 238.1784 -135.9635 -49.6318 15.0469 -67.0217 -843.5823 -715.6171 -128.4006 -60.1173 2.1102 -31.2851</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="-3.891731"
                                 y3="0.502072"
                                 z3="-0.063265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.022671"
                                 y3="-1.64529"
                                 z3="-0.309474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.009953"
                                 y3="-0.88008"
                                 z3="-1.007111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.092548"
                                 y3="1.323595"
                                 z3="-0.424307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.476351"
                                 y3="0.192445"
                                 z3="-0.524152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.591644"
                                 y3="-0.015303"
                                 z3="0.836536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.03094"
                                 y3="-0.085247"
                                 z3="1.34018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.041294"
                                 y3="-1.163731"
                                 z3="0.289101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.13329"
                                 y3="1.200873"
                                 z3="0.921663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.070521"
                                 y3="0.121356"
                                 z3="-0.055856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.373696"
                                 y3="-1.10294"
                                 z3="-0.159663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.468359"
                                 y3="1.280329"
                                 z3="0.478285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.004247"
                                 y3="-0.524696"
                                 z3="0.247726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.88328"
                                 y3="0.196131"
                                 z3="-1.128313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.100817"
                                 y3="-0.835908"
                                 z3="2.150514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.353398"
                                 y3="0.887404"
                                 z3="1.741397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.52334"
                                 y3="-2.097735"
                                 z3="0.203604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.350278"
                                 y3="2.091921"
                                 z3="1.336716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.879083"
                                 y3="-1.974346"
                                 z3="-0.583951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.043029"
                                 y3="2.208303"
                                 z3="0.536238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.363074"
                                 y3="-0.033987"
                                 z3="-2.072787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.48719"
                                 y3="1.109249"
                                 z3="-1.217684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.502814"
                                 y3="-0.667113"
                                 z3="-0.833794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H9NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10059999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9NO4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,2,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s5;s8s10;s9s10;s1s2s7;s1;s7;s7;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.329602 0.000000 8.076993 7.108450 0.000000 8.034548 7.710630 2.280936 0.000000 7.388974 6.757267 1.291623 1.291963 0.000000 3.459464 3.143261 5.032055 5.032299 4.294557 0.000000 2.403569 2.477624 6.529467 6.526512 5.820920 1.526474 0.000000 4.285762 3.158810 4.184600 4.807119 3.781562 1.420980 2.561650 0.000000 4.202286 4.424526 4.804066 4.183589 3.779334 1.418401 2.552088 2.449479 0.000000 5.974400 5.396848 2.380999 2.381119 1.483480 2.811079 4.337464 2.426562 2.423585 0.000000 5.505459 4.432226 2.778073 3.653802 2.496405 2.457219 3.857042 1.407259 2.831153 1.412531 0.000000 5.443301 5.417487 3.651503 2.775412 2.494074 2.459801 3.853927 2.836500 1.409009 1.411072 2.468990 0.000000 1.392335 1.251616 7.134418 7.364259 6.565687 2.535119 1.527709 3.112137 3.643613 5.124726 4.434717 4.828610 0.000000 1.486975 2.742844 8.958935 9.073714 8.381436 4.724772 3.782654 5.301860 5.511613 7.036413 6.463406 6.640780 2.437999 0.000000 3.146169 2.748900 6.878522 7.046342 6.270260 2.162760 1.106805 2.856741 3.263401 4.815027 4.180964 4.473681 2.129234 4.422432 0.000000 2.402448 3.326941 7.153358 6.814011 6.292984 2.176563 1.100456 3.471436 2.637014 4.836115 4.633219 4.044214 2.156080 3.887595 1.789128 0.000000 4.263365 2.591257 4.847604 5.779809 4.666056 2.177566 2.759488 1.094754 3.439126 3.423419 2.172630 3.931110 2.937907 5.103421 2.805548 3.824261 0.000000 4.126676 4.880407 5.773901 4.840478 4.659821 2.179181 2.750400 3.442397 1.095479 3.417990 3.926623 2.168646 3.882800 5.497135 3.506970 2.372154 4.343629 0.000000 6.301274 4.920448 2.432507 3.975089 2.692550 3.458342 4.749659 2.190156 3.923860 2.169677 1.093062 3.448180 5.161403 7.122981 4.961143 5.613443 2.531225 5.019316 0.000000 6.204193 6.420804 3.973515 2.430202 2.691193 3.460651 4.743830 3.929202 2.193301 2.169488 3.449147 1.093042 5.746957 7.402251 5.389301 4.746130 5.023829 2.526307 4.333157 0.000000 2.132535 2.739024 8.482872 8.721127 7.994131 4.763212 4.133983 5.123797 5.541561 6.744130 6.141110 6.499307 2.733494 1.102543 4.857690 4.408601 4.917781 5.678620 6.704189 7.271384 0.000000 2.060785 3.806072 9.705540 9.614925 9.036957 5.426860 4.462639 6.164493 6.014566 7.710044 7.285942 7.161371 3.313942 1.098398 5.157123 4.315789 6.078208 5.820522 8.010753 7.809505 1.817093 0.000000 2.134549 2.717140 9.516730 9.808240 9.025527 5.228236 4.137468 5.678439 6.191662 7.653907 6.923207 7.356041 2.726318 1.102613 4.528595 4.355107 5.283753 6.234743 7.500913 8.190529 1.798600 1.817437 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8524616 0.2769532 0.2627948</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= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5253 NPrTT= 27349 LenC2= 4701 LenP2D= 16061.</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= 158 RedAO= T EigKep= 6.57D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23.</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">-702.685070207215</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.680566557142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004503650074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-700.167977339173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.512589217969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.788766240583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.620788901410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.995617370855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206851130272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.025209698447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029592327592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.038204141185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012994442738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.046249580205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008045439021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048081961820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001832381614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048163710868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081749048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048191197811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027486943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048212136840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020939029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048224814285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012677445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048227912844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003098559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048238596863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010684019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048238737082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048238687948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048238745312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048238769743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048238770598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048238770634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.048238770651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-703.048238771</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.008691954566e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.320019630302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.078538130083e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   402653184 MDV=   323662160</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662160 LenY=   323636755</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=  12561 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">-2.38322384e+00 4.77610000e-01 6.31178369e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001449327 0.016946755 0.007195219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007050312 -0.062685718 -0.029288072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033662612 -0.080850201 -0.040940444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048863389 0.081189685 0.017579879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066838392 0.000061916 0.019105714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004797362 0.001563917 0.003987594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003348127 0.007009750 0.019486528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004723856 -0.010123760 -0.002193497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001765890 0.002757030 0.001215061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010699456 -0.000317745 0.002745880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011146760 -0.008268134 -0.006520013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013131889 0.009896775 0.000259555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006356957 0.050366658 0.029405504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005409550 0.004986962 -0.001695821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007565 -0.000261546 -0.005588112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002439479 -0.008652100 -0.005353091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001308514 0.001958941 0.000854906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002095566 0.002268735 0.001435307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000381593 0.002046310 0.000763802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000182344 -0.001883256 -0.000824107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001024458 -0.002224831 -0.005841771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005201894 -0.001001005 -0.004251438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004448492 -0.004785137 -0.001538582</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081189685</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022097918</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">-703.067411407821</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067450814891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039407070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067450485838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000329052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067450955407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000469569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067451006747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067451150473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067451156917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067451157171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067451157208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067451157203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-703.067451157</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">6.999204315908e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.294854584299e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.066628753415e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   402653184 MDV=   323662160</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662160 LenY=   323636755</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=  12561 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="158">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-18.828202 -18.800612 -18.800490 -18.780199 -14.211340 -10.050027 -9.978517 -9.964865 -9.956630 -9.942720 -9.941970 -9.941132 -9.939184 -9.934044 -1.109571 -1.028160 -0.954158 -0.950335 -0.823242 -0.764582 -0.714019 -0.710345 -0.668994 -0.622733 -0.584395 -0.544795 -0.526014 -0.498846 -0.472474 -0.468774 -0.458754 -0.454340 -0.438504 -0.429275 -0.422075 -0.419899 -0.406848 -0.393835 -0.382042 -0.365850 -0.350560 -0.340087 -0.332484 -0.322951 -0.277312 -0.270143 -0.261546 -0.257455 -0.257028 -0.244635 -0.238588 -0.139063 -0.069754 -0.068320 -0.047952 0.025826 0.053572 0.068649 0.079631 0.094415 0.096879 0.109457 0.130928 0.134016 0.144008 0.149467 0.152305 0.155400 0.161073 0.164704 0.184432 0.189331 0.202090 0.206938 0.221066 0.232186 0.252231 0.256392 0.275185 0.284057 0.288836 0.296732 0.307252 0.312565 0.324836 0.326781 0.332224 0.352768 0.361367 0.369218 0.373035 0.378695 0.402382 0.412897 0.416807 0.425364 0.439627 0.452783 0.473431 0.495308 0.506013 0.523852 0.537089 0.541919 0.561514 0.593646 0.619429 0.625457 0.642186 0.657801 0.671773 0.677805 0.701293 0.731584 0.733764 0.752079 0.805018 0.813458 0.817348 0.838291 0.847032 0.871220 0.889688 0.911493 0.932962 0.954627 0.973330 1.005307 1.021455 1.031617 1.038952 1.063132 1.097530 1.119087 1.182482 1.233096 1.320888 1.334782 1.385777 1.436852 1.541233 1.625977 1.668295 1.738831 22.240732 22.410561 22.486351 22.514447 22.547103 22.594515 22.631601 22.683400 22.747100 31.341264 41.447691 41.475775 41.511039 41.552242</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">29.116134 29.116786 29.116931 29.117104 22.046871 15.957454 15.954735 15.958502 15.956069 15.954301 15.954690 15.954241 15.954750 15.954357 2.496920 2.494744 2.819395 2.825937 1.561204 1.687793 1.726076 1.635677 1.733524 1.933931 1.480572 1.782132 1.707459 2.066512 1.526996 1.705823 1.572299 1.563090 2.036639 1.423047 2.097690 1.349798 1.230502 1.330596 1.551242 1.464327 1.169367 1.625254 1.397973 2.159697 2.285069 2.256559 1.568974 1.612463 2.134601 2.245545 2.587865 2.443754 1.798424 1.819282 1.950718 1.995766 2.493388 1.738299 1.434011 1.556641 1.791155 1.627779 1.463637 1.296138 1.234484 1.942028 1.653640 1.757314 1.375241 1.349982 2.012214 1.415382 1.472448 2.169927 1.423797 1.458767 1.431108 1.657813 1.620499 1.493401 2.095484 2.178966 1.584326 1.561162 1.669894 1.605485 1.677084 1.714368 2.137314 2.011737 1.674843 1.872454 2.036211 2.081086 2.005438 2.282711 1.672285 1.929298 1.997803 2.804581 2.091025 2.236932 2.525693 2.190328 2.293296 3.493308 2.371941 2.556442 2.072672 2.174162 2.622123 2.539157 2.486444 2.446823 2.372437 2.537165 2.618532 2.709506 2.502465 2.438991 2.824634 2.653816 2.667948 2.848289 2.977448 2.790936 2.942494 2.962130 2.866710 2.649522 2.745763 2.777118 2.799977 2.657415 2.558401 2.693618 3.021846 2.862202 3.689109 2.984530 4.850267 5.071911 5.325102 5.362863 57.410752 57.401949 57.391159 57.410599 57.407100 57.401490 57.383900 57.397883 57.383096 80.066790 105.851879 105.849517 105.843375 105.838810</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.999204315908D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1829.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T08:47:51.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.253339 -0.207740 -0.185944 -0.188691 0.038641 0.487431 -0.652041 -0.329165 -0.416614 0.337434 -0.365383 -0.353965 0.259415 -0.507748 0.255518 0.258743 0.285148 0.248891 0.284100 0.283564 0.244295 0.236051 0.241398</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-10.05003 -9.97852 -9.96487 -9.95663 -9.94272 -9.94197 -9.94113 -9.93918 -9.93404 -1.10957 -1.02816 -0.95416 -0.95034 -0.82324 -0.76458 -0.71402 -0.71034 -0.66899 -0.62273 -0.58440 -0.54480 -0.52601 -0.49885 -0.47247 -0.46877 -0.45875 -0.45434 -0.43850 -0.42928 -0.42208 -0.41990 -0.40685 -0.39384 -0.38204 -0.36585 -0.35056 -0.34009 -0.33248 -0.32295 -0.27731 -0.27014 -0.26155 -0.25746 -0.25703 -0.24464 -0.23859</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.13906 -0.06975 -0.06832 -0.04795 0.02583 0.05357 0.06865 0.07963 0.09442 0.09688 0.10946 0.13093 0.13402 0.14401 0.14947 0.15231 0.15540 0.16107 0.16470 0.18443 0.18933 0.20209 0.20694 0.22107 0.23219 0.25223 0.25639 0.27518 0.28406 0.28884 0.29673 0.30725 0.31256 0.32484 0.32678 0.33222 0.35277 0.36137 0.36922 0.37304 0.37869 0.40238 0.41290 0.41681 0.42536 0.43963 0.45278 0.47343 0.49531 0.50601 0.52385 0.53709 0.54192 0.56151 0.59365 0.61943 0.62546 0.64219 0.65780 0.67177 0.67780 0.70129 0.73158 0.73376 0.75208 0.80502 0.81346 0.81735 0.83829 0.84703 0.87122 0.88969 0.91149 0.93296 0.95463 0.97333 1.00531 1.02146 1.03162 1.03895 1.06313 1.09753 1.11909 1.18248 1.23310 1.32089 1.33478 1.38578 1.43685 1.54123 1.62598 1.66830 1.73883 22.24073 22.41056 22.48635 22.51445 22.54710 22.59451 22.63160 22.68340 22.74710 31.34126 41.44769 41.47578 41.51104 41.55224</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="158">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="158">-18.82820 -18.80061 -18.80049 -18.78020 -14.21134 -10.05003 -9.97852 -9.96487 -9.95663 -9.94272 -9.94197 -9.94113 -9.93918 -9.93404 -1.10957 -1.02816 -0.95416 -0.95034 -0.82324 -0.76458 -0.71402 -0.71034 -0.66899 -0.62273 -0.58440 -0.54480 -0.52601 -0.49885 -0.47247 -0.46877 -0.45875 -0.45434 -0.43850 -0.42928 -0.42208 -0.41990 -0.40685 -0.39384 -0.38204 -0.36585 -0.35056 -0.34009 -0.33248 -0.32295 -0.27731 -0.27014 -0.26155 -0.25746 -0.25703 -0.24464 -0.23859 -0.13906 -0.06975 -0.06832 -0.04795 0.02583 0.05357 0.06865 0.07963 0.09442 0.09688 0.10946 0.13093 0.13402 0.14401 0.14947 0.15231 0.15540 0.16107 0.16470 0.18443 0.18933 0.20209 0.20694 0.22107 0.23219 0.25223 0.25639 0.27518 0.28406 0.28884 0.29673 0.30725 0.31256 0.32484 0.32678 0.33222 0.35277 0.36137 0.36922 0.37304 0.37869 0.40238 0.41290 0.41681 0.42536 0.43963 0.45278 0.47343 0.49531 0.50601 0.52385 0.53709 0.54192 0.56151 0.59365 0.61943 0.62546 0.64219 0.65780 0.67177 0.67780 0.70129 0.73158 0.73376 0.75208 0.80502 0.81346 0.81735 0.83829 0.84703 0.87122 0.88969 0.91149 0.93296 0.95463 0.97333 1.00531 1.02146 1.03162 1.03895 1.06313 1.09753 1.11909 1.18248 1.23310 1.32089 1.33478 1.38578 1.43685 1.54123 1.62598 1.66830 1.73883 22.24073 22.41056 22.48635 22.51445 22.54710 22.59451 22.63160 22.68340 22.74710 31.34126 41.44769 41.47578 41.51104 41.55224</array>
                        <matrix cols="158"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.257989 -0.238356 -0.207763 -0.209813 0.026300 0.462182 -0.638569 -0.321860 -0.394771 0.371831 -0.351974 -0.347467 0.278834 -0.504147 0.255273 0.250116 0.276834 0.246252 0.287023 0.286901 0.247843 0.237738 0.245580</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">-2.43112407e+00 4.61126503e-01 6.80390741e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.1793 1.1721 1.7294</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5229</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.5955 -81.9026 -77.6871</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4664 6.9039 -0.6082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.8671 1.8258 6.0413 -5.4664 6.9039 -0.6082</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-164.6501 17.3377 -9.0206 18.6102 8.1304 -1.6170 -7.2645 5.5065 5.4723 6.7730</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4168.5754 -504.4860 -340.0123 -192.2920 321.6278 -150.6312 -24.4412 54.0087 -40.6177 -858.6397 -712.3685 -142.3022 -48.2339 16.4249 -34.9429</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">-703.0674512</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.227E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.626E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.8489739,1.3574259,4.491548,-4.0641623,5.132912,-0.4521781</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H9N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.4311241 0.4611265 0.6803907</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="-3.89173133"
                        y3="0.50207218"
                        z3="-0.06326485">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000027189 -0.000028581 0.000020426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013694 -0.000030490 -0.000009259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009815 0.000005654 0.000008948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010809 0.000002870 0.000011382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018369 0.000002443 -0.000005646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022464 0.000027516 0.000009817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000035574 -0.000008107 0.000019768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000017542 -0.000013822 -0.000011627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017732 -0.000019664 0.000004735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006790 0.000017156 0.000010173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002754 -0.000004069 -0.000001451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000026426 -0.000009101 -0.000005959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000052388 0.000061724 -0.000028665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006775 -0.000003319 -0.000023217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004712 -0.000006097 -0.000008691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008646 -0.000004043 -0.000003679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002636 -0.000000373 -0.000003765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000771 0.000000703 0.000006258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000089 0.000001436 -0.000001340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006452 0.000003169 0.000009228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005717 0.000002155 0.000000386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004946 0.000002852 0.000002662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001657 -0.000000011 -0.000000483</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.0226715"
                        y3="-1.64528993"
                        z3="-0.30947369"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.00995349"
                        y3="-0.88008014"
                        z3="-1.00711093"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.09254796"
                        y3="1.32359545"
                        z3="-0.424307"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.47635148"
                        y3="0.19244494"
                        z3="-0.52415199"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59164424"
                        y3="-0.01530307"
                        z3="0.83653613"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.03094049"
                        y3="-0.08524676"
                        z3="1.34017967"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.04129444"
                        y3="-1.16373068"
                        z3="0.28910058"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.13329037"
                        y3="1.20087274"
                        z3="0.92166283"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.07052144"
                        y3="0.12135563"
                        z3="-0.05585586"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.37369556"
                        y3="-1.10294045"
                        z3="-0.15966257"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.46835873"
                        y3="1.2803289"
                        z3="0.47828462"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.00424675"
                        y3="-0.52469567"
                        z3="0.24772605"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.88327995"
                        y3="0.19613148"
                        z3="-1.12831265"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.10081711"
                        y3="-0.83590833"
                        z3="2.15051358"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.35339754"
                        y3="0.88740416"
                        z3="1.74139667"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.52333972"
                        y3="-2.09773505"
                        z3="0.20360351"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.35027778"
                        y3="2.09192093"
                        z3="1.33671582"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.87908301"
                        y3="-1.97434618"
                        z3="-0.58395072"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.04302919"
                        y3="2.20830263"
                        z3="0.53623771"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.36307352"
                        y3="-0.03398705"
                        z3="-2.07278742"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.4871903"
                        y3="1.10924872"
                        z3="-1.21768422"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.50281445"
                        y3="-0.66711346"
                        z3="-0.83379427"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10059999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9NO4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,2,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s5;s8s10;s9s10;s1s2s7;s1;s7;s7;s8;s9;s11;s12;s14;s14;s14;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270191</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H9NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.89173"
                        y3="0.50207"
                        z3="-0.06327"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.02267"
                        y3="-1.64529"
                        z3="-0.30947"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.00995"
                        y3="-0.88008"
                        z3="-1.00711"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.09255"
                        y3="1.3236"
                        z3="-0.42431"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.47635"
                        y3="0.19245"
                        z3="-0.52415"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59164"
                        y3="-0.0153"
                        z3="0.83654"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.03094"
                        y3="-0.08525"
                        z3="1.34018"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.04129"
                        y3="-1.16373"
                        z3="0.2891"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.13329"
                        y3="1.20087"
                        z3="0.92166"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.07052"
                        y3="0.12136"
                        z3="-0.05586"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3737"
                        y3="-1.10294"
                        z3="-0.15966"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.46836"
                        y3="1.28033"
                        z3="0.47829"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.00425"
                        y3="-0.5247"
                        z3="0.24773"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.88328"
                        y3="0.19613"
                        z3="-1.12831"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.10082"
                        y3="-0.83591"
                        z3="2.15051"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.3534"
                        y3="0.8874"
                        z3="1.7414"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.52334"
                        y3="-2.09774"
                        z3="0.2036"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.35028"
                        y3="2.09192"
                        z3="1.33672"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.87908"
                        y3="-1.97435"
                        z3="-0.58395"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.04303"
                        y3="2.2083"
                        z3="0.53624"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.36307"
                        y3="-0.03399"
                        z3="-2.07279"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.48719"
                        y3="1.10925"
                        z3="-1.21768"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.50281"
                        y3="-0.66711"
                        z3="-0.83379"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C9H9NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10059999999993</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/C9H9NO4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,2,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s5;s8s10;s9s10;s1s2s7;s1;s7;s7;s8;s9;s11;s12;s14;s14;s14;/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-1617.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=000270191-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=3GB</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">000270191</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000109 0.000026 0.100988 0.034484</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.769330e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">825.2379649444</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="-3.891731"
                                 y3="0.502072"
                                 z3="-0.063265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.022671"
                                 y3="-1.64529"
                                 z3="-0.309474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.009953"
                                 y3="-0.88008"
                                 z3="-1.007111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.092548"
                                 y3="1.323595"
                                 z3="-0.424307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.476351"
                                 y3="0.192445"
                                 z3="-0.524152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.591644"
                                 y3="-0.015303"
                                 z3="0.836536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.03094"
                                 y3="-0.085247"
                                 z3="1.34018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.041294"
                                 y3="-1.163731"
                                 z3="0.289101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.13329"
                                 y3="1.200873"
                                 z3="0.921663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.070521"
                                 y3="0.121356"
                                 z3="-0.055856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.373696"
                                 y3="-1.10294"
                                 z3="-0.159663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.468359"
                                 y3="1.280329"
                                 z3="0.478285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.004247"
                                 y3="-0.524696"
                                 z3="0.247726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.88328"
                                 y3="0.196131"
                                 z3="-1.128313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.100817"
                                 y3="-0.835908"
                                 z3="2.150514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.353398"
                                 y3="0.887404"
                                 z3="1.741397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.52334"
                                 y3="-2.097735"
                                 z3="0.203604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.350278"
                                 y3="2.091921"
                                 z3="1.336716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.879083"
                                 y3="-1.974346"
                                 z3="-0.583951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.043029"
                                 y3="2.208303"
                                 z3="0.536238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.363074"
                                 y3="-0.033987"
                                 z3="-2.072787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.48719"
                                 y3="1.109249"
                                 z3="-1.217684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.502814"
                                 y3="-0.667113"
                                 z3="-0.833794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H9NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10059999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9NO4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,2,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s5;s8s10;s9s10;s1s2s7;s1;s7;s7;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.329602 0.000000 8.076992 7.108449 0.000000 8.034548 7.710629 2.280935 0.000000 7.388973 6.757266 1.291623 1.291963 0.000000 3.459464 3.143261 5.032054 5.032298 4.294556 0.000000 2.403569 2.477624 6.529466 6.526512 5.820919 1.526474 0.000000 4.285761 3.158809 4.184600 4.807120 3.781562 1.420979 2.561650 0.000000 4.202285 4.424526 4.804066 4.183589 3.779334 1.418400 2.552088 2.449480 0.000000 5.974399 5.396848 2.380999 2.381119 1.483480 2.811078 4.337463 2.426563 2.423585 0.000000 5.505459 4.432226 2.778072 3.653801 2.496404 2.457220 3.857042 1.407260 2.831153 1.412530 0.000000 5.443301 5.417487 3.651502 2.775412 2.494074 2.459800 3.853927 2.836500 1.409009 1.411072 2.468990 0.000000 1.392335 1.251616 7.134418 7.364259 6.565686 2.535120 1.527710 3.112137 3.643613 5.124726 4.434717 4.828610 0.000000 1.486976 2.742844 8.958935 9.073714 8.381435 4.724773 3.782654 5.301860 5.511613 7.036413 6.463406 6.640780 2.437999 0.000000 3.146169 2.748901 6.878521 7.046341 6.270259 2.162761 1.106804 2.856740 3.263401 4.815027 4.180965 4.473682 2.129235 4.422433 0.000000 2.402448 3.326941 7.153358 6.814012 6.292984 2.176564 1.100456 3.471436 2.637014 4.836115 4.633220 4.044214 2.156081 3.887595 1.789128 0.000000 4.263364 2.591257 4.847604 5.779809 4.666056 2.177565 2.759487 1.094753 3.439126 3.423419 2.172631 3.931111 2.937907 5.103421 2.805548 3.824261 0.000000 4.126676 4.880407 5.773901 4.840478 4.659821 2.179181 2.750399 3.442397 1.095479 3.417989 3.926624 2.168646 3.882800 5.497135 3.506970 2.372155 4.343629 0.000000 6.301274 4.920448 2.432507 3.975088 2.692550 3.458341 4.749658 2.190156 3.923861 2.169677 1.093062 3.448181 5.161403 7.122981 4.961143 5.613444 2.531226 5.019317 0.000000 6.204192 6.420804 3.973516 2.430202 2.691193 3.460651 4.743829 3.929203 2.193301 2.169488 3.449147 1.093042 5.746957 7.402251 5.389301 4.746130 5.023829 2.526307 4.333158 0.000000 2.132534 2.739024 8.482872 8.721127 7.994131 4.763213 4.133984 5.123797 5.541561 6.744130 6.141110 6.499308 2.733494 1.102542 4.857690 4.408601 4.917781 5.678620 6.704189 7.271384 0.000000 2.060785 3.806072 9.705539 9.614924 9.036957 5.426860 4.462640 6.164493 6.014565 7.710044 7.285942 7.161371 3.313942 1.098398 5.157123 4.315788 6.078208 5.820521 8.010752 7.809504 1.817093 0.000000 2.134548 2.717140 9.516729 9.808240 9.025526 5.228236 4.137468 5.678438 6.191661 7.653906 6.923206 7.356041 2.726317 1.102612 4.528595 4.355107 5.283752 6.234742 7.500912 8.190528 1.798599 1.817437 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H9NO4</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="-3.695969"
                                 y3="-0.662321"
                                 z3="0.433801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.954865"
                                 y3="1.470668"
                                 z3="-0.139063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.129079"
                                 y3="1.339284"
                                 z3="0.435836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.331025"
                                 y3="-0.92088"
                                 z3="0.667231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.649078"
                                 y3="0.141016"
                                 z3="0.390653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.462075"
                                 y3="-0.343025"
                                 z3="-0.752738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.91707"
                                 y3="-0.525518"
                                 z3="-1.176774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.114212"
                                 y3="0.953761"
                                 z3="-0.679103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.334055"
                                 y3="-1.47386"
                                 z3="-0.437699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.228434"
                                 y3="-0.02623"
                                 z3="-0.002427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.46039"
                                 y3="1.120171"
                                 z3="-0.304282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.683894"
                                 y3="-1.32666"
                                 z3="-0.061435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.883334"
                                 y3="0.227345"
                                 z3="-0.26385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.672958"
                                 y3="-0.044679"
                                 z3="1.369273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.057052"
                                 y3="-0.116851"
                                 z3="-2.1958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.190222"
                                 y3="-1.591435"
                                 z3="-1.191385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.504492"
                                 y3="1.829014"
                                 z3="-0.901865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.105291"
                                 y3="-2.476208"
                                 z3="-0.486149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.922993"
                                 y3="2.108513"
                                 z3="-0.241333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.313043"
                                 y3="-2.1860"
                                 z3="0.184424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.14058"
                                 y3="0.53113"
                                 z3="2.144268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.216221"
                                 y3="-0.89372"
                                 z3="1.805705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.353175"
                                 y3="0.626605"
                                 z3="0.819331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H9NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10059999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9NO4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,2,3,4,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s5;s8s10;s9s10;s1s2s7;s1;s7;s7;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8524615 0.2769532 0.2627948</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= 5253 NPrTT= 27349 LenC2= 4701 LenP2D= 16061.</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= 158 RedAO= T EigKep= 6.57D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23.</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">-702.682324843352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.672579078735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009745764617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-700.163543434363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.509035644371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.770685293100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.607141858736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.990760127772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220074834672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.656920688181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.333839439591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.976646529774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319725841593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.951150793215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025495736558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.060722608979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109571815764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.066409650118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005687041139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067368108009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000958457890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067415199592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047091583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067416845624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001646032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067459478569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042632945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067454100655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005377914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067460298865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006198210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067460527435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067460508349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067460548699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067460556619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067460556851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067460556866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.067460556865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-703.067460557</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">6.999203425056e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.294854421205e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.066628653198e+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=81001045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95644 IEndB=       95644 NGot=   402653184 MDV=   323661900</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323661900 LenY=   323636495</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=  12561 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652792 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=80912363.</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= 12561 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 3.96D+02 1.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 5.36D+02 6.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.27D+00 1.26D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 1.15D-03 4.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.35D-07 4.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.28D-11 6.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 4.29D-15 9.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 345 with 72 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 121.69 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">175.564 3.906 119.672 11.798 -3.430 69.824</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">300.511 7.113 326.399 42.104 -17.534 111.555</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">PT845.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T08:52:06.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.82820 -18.80061 -18.80049 -18.78020 -14.21134 -10.05002 -9.97852 -9.96487 -9.95664 -9.94272 -9.94197 -9.94114 -9.93919 -9.93405 -1.10957 -1.02816 -0.95416 -0.95034 -0.82325 -0.76458 -0.71402 -0.71035 -0.66900 -0.62273 -0.58440 -0.54480 -0.52602 -0.49885 -0.47247 -0.46877 -0.45876 -0.45434 -0.43850 -0.42928 -0.42208 -0.41990 -0.40685 -0.39384 -0.38204 -0.36585 -0.35057 -0.34009 -0.33249 -0.32295 -0.27731 -0.27014 -0.26155 -0.25745 -0.25703 -0.24464 -0.23859</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.13906 -0.06976 -0.06832 -0.04795 0.02583 0.05355 0.06865 0.07963 0.09441 0.09687 0.10946 0.13091 0.13401 0.14400 0.14946 0.15230 0.15539 0.16106 0.16471 0.18443 0.18933 0.20210 0.20693 0.22107 0.23219 0.25211 0.25639 0.27516 0.28406 0.28883 0.29671 0.30726 0.31256 0.32480 0.32675 0.33222 0.35277 0.36140 0.36919 0.37302 0.37859 0.40241 0.41293 0.41681 0.42538 0.43961 0.45277 0.47344 0.49531 0.50602 0.52384 0.53709 0.54194 0.56152 0.59365 0.61945 0.62549 0.64225 0.65783 0.67178 0.67782 0.70130 0.73159 0.73379 0.75208 0.80505 0.81347 0.81734 0.83830 0.84704 0.87122 0.88968 0.91147 0.93296 0.95462 0.97331 1.00526 1.02146 1.03164 1.03896 1.06311 1.09750 1.11909 1.18245 1.23305 1.32084 1.33475 1.38577 1.43685 1.54120 1.62597 1.66830 1.73882 22.24073 22.41056 22.48635 22.51444 22.54710 22.59451 22.63160 22.68339 22.74709 31.34127 41.44769 41.47578 41.51104 41.55224</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O N C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.258011 -0.238402 -0.207755 -0.209803 0.026314 0.462188 -0.638532 -0.321925 -0.394668 0.371831 -0.351951 -0.347605 0.278927 -0.504164 0.255256 0.250078 0.276844 0.246218 0.287022 0.286955 0.247849 0.237751 0.245582</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.258011 -0.238402 -0.207755 -0.209803 0.026314 0.462188 -0.133198 -0.045081 -0.148451 0.371831 -0.064929 -0.060650 0.278927 0.227018</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">-2.41680927e+00 -7.88115656e-01 -3.52086638e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.75563526e+02 3.90588318e+00 1.19672451e+02 1.17983468e+01 -3.43041094e+00 6.98236365e+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">-4.2839 -0.0014 -0.0012 -0.0010 3.8765 10.1816 16.7818 27.6677 62.9309</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">15.7851 27.1038 62.9192 70.3574 89.4153 121.5887 186.4017 195.3887 252.1600 283.6744 321.0586 352.8993 399.9278 409.7861 478.0461 506.0590 559.1385 622.5793 635.4453 665.8007 699.7450 731.7173 770.5455 809.4017 822.1799 852.6529 878.7267 933.7804 969.2826 988.2827 997.2022 1007.5869 1092.8008 1099.9307 1113.5854 1121.2372 1149.7416 1183.6287 1204.8203 1219.4612 1227.9673 1289.8049 1313.1439 1367.0758 1402.2727 1419.8039 1424.1092 1451.9485 1452.8105 1462.4778 1482.2642 1598.0519 1607.3158 1642.9790 3008.3200 3009.1566 3102.6328 3113.3355 3143.5023 3156.0462 3156.8822 3183.2407 3185.6990</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">4.7449 5.4450 6.6486 6.1073 1.1280 5.5276 4.8838 6.7490 3.9012 5.3706 4.4815 5.5294 3.1538 2.8897 3.5642 7.2631 5.1864 6.4579 5.6565 5.1443 4.9580 4.7359 6.4810 4.0894 3.5078 1.2704 2.1545 2.4887 3.7485 1.4252 1.3722 3.1285 3.0919 1.7000 1.2700 1.4625 1.4350 1.3530 2.7977 2.7598 2.3014 1.4969 1.5050 7.2721 7.8734 1.7129 1.7040 1.1208 1.0533 1.0514 2.3653 7.7620 6.2192 9.0350 1.0628 1.0306 1.0973 1.1049 1.0908 1.1052 1.0906 1.0946 1.0959</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0007 0.0024 0.0155 0.0178 0.0053 0.0481 0.1000 0.1518 0.1462 0.2546 0.2722 0.4057 0.2972 0.2859 0.4799 1.0959 0.9553 1.4748 1.3457 1.3436 1.4303 1.4940 2.2672 1.5785 1.3971 0.5442 0.9802 1.2785 2.0750 0.8201 0.8039 1.8713 2.1755 1.2118 0.9279 1.0833 1.1177 1.1168 2.3927 2.4180 2.0446 1.4672 1.5290 8.0075 9.1218 2.0345 2.0361 1.3921 1.3098 1.3250 3.0619 11.6789 9.4664 14.3695 5.6670 5.4981 6.2237 6.3097 6.3506 6.4857 6.4037 6.5352 6.5530</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">1.4823 0.8256 1.0956 0.2889 0.6744 1.6571 5.8945 5.4624 9.0835 6.6956 2.2214 11.1893 1.8581 0.0456 8.7286 0.7505 11.7318 1.2903 3.7624 18.4385 19.4946 9.2940 23.9338 12.0461 17.6033 0.6745 37.2175 7.2167 26.6200 8.8183 1.0548 7.4520 8.4987 113.3999 0.3057 133.9436 8.2510 54.8939 2.0531 350.7578 54.7012 48.8251 46.0774 103.2166 1.1468 43.8983 24.5123 25.0592 10.5884 13.5388 11.1839 3.6761 60.1247 153.8574 5.9660 27.6004 5.0616 23.5780 8.7840 13.7206 0.4298 0.2426 3.1461</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.20 -0.02 0.10 -0.11 0.02 -0.14 -0.04 -0.03 0.07 -0.09 -0.03 0.11 -0.06 -0.02 0.06 -0.02 0.04 -0.10 -0.01 0.07 -0.13 0.00 0.03 -0.10 -0.05 0.03 -0.05 -0.04 0.00 0.00 -0.01 0.01 -0.05 -0.07 0.01 0.00 0.01 0.02 -0.07 0.27 -0.07 0.21 -0.01 0.14 -0.10 -0.02 0.07 -0.20 0.03 0.03 -0.14 -0.07 0.03 -0.05 0.01 0.00 -0.05 -0.09 0.00 0.04 0.32 0.06 0.07 0.45 -0.11 0.37 0.09 -0.21 0.26 -0.04 -0.06 -0.10 0.08 -0.01 0.25 0.07 -0.04 -0.17 -0.09 -0.01 0.20 -0.01 -0.01 0.01 0.00 0.07 -0.05 0.00 0.11 -0.05 0.07 0.05 -0.18 -0.07 0.06 0.10 0.00 0.01 -0.01 0.07 0.02 -0.17 -0.07 0.04 0.12 0.02 0.01 0.06 -0.03 -0.17 -0.03 -0.03 0.21 0.00 0.00 0.11 -0.15 0.12 0.05 -0.29 -0.12 0.08 0.20 0.12 0.00 -0.27 -0.12 0.03 0.24 -0.02 -0.36 0.11 -0.11 -0.21 -0.21 0.04 -0.01 0.07 -0.05 0.05 0.00 0.26 -0.02 0.15 -0.18 0.08 0.31 0.00 0.06 -0.06 -0.07 0.05 0.06 0.00 -0.08 -0.13 -0.03 -0.09 -0.01 -0.01 -0.08 -0.22 0.01 -0.06 -0.07 -0.03 -0.01 -0.07 -0.03 -0.04 -0.18 0.00 -0.02 -0.05 0.08 -0.03 0.06 0.07 0.13 0.07 -0.12 -0.14 -0.01 -0.06 -0.09 0.07 -0.01 -0.09 -0.28 0.02 -0.07 -0.01 -0.04 -0.03 -0.21 0.00 0.00 0.01 0.18 -0.13 0.18 -0.16 0.19 -0.09 0.25 0.39 0.15 -0.02 0.03 0.02 0.11 -0.01 0.04 0.01 0.02 -0.21 -0.10 0.06 0.35 -0.03 0.02 0.03 0.00 -0.05 -0.06 -0.02 -0.06 0.01 -0.07 -0.03 0.11 0.07 -0.05 -0.26 -0.01 -0.01 -0.04 -0.07 -0.01 0.10 0.07 -0.03 -0.24 0.03 -0.02 0.02 0.03 0.09 0.04 -0.06 -0.10 0.00 -0.03 -0.06 0.05 -0.12 -0.03 0.26 0.13 -0.07 -0.41 -0.12 0.01 0.23 0.11 -0.03 -0.35 0.10 -0.03 0.09 -0.08 0.13 -0.02 0.13 0.22 0.07 -0.02 0.00 0.00 0.03 0.00 0.05 0.00 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 0.02 -0.03 0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.08 0.49 -0.34 0.34 -0.02 0.39 -0.38 -0.44 -0.14 0.05 -0.01 0.20 -0.22 0.01 -0.06 0.06 -0.03 0.14 -0.02 -0.04 0.12 0.04 -0.02 0.03 0.03 0.04 -0.02 -0.01 0.01 0.14 0.08 0.03 -0.12 0.05 0.04 -0.10 0.09 0.01 -0.15 0.10 0.01 -0.18 0.07 0.01 -0.16 -0.04 0.01 0.11 -0.21 -0.03 -0.05 -0.11 -0.07 0.12 0.03 -0.01 0.22 0.09 0.04 -0.12 0.04 0.04 -0.06 0.12 0.01 -0.21 0.06 0.01 -0.16 -0.42 -0.09 0.14 -0.36 -0.03 -0.25 -0.02 0.02 -0.21 0.27 0.03 0.17 0.05 0.08 0.04 -0.16 0.05 -0.09 0.05 0.07 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.05 0.01 0.09 -0.06 0.00 -0.06 0.00 -0.04 -0.07 -0.02 -0.06 -0.08 0.07 -0.04 -0.07 0.07 -0.05 -0.09 0.05 0.12 0.08 0.07 -0.09 -0.05 -0.17 0.01 0.24 0.00 -0.09 0.12 -0.18 0.01 -0.05 -0.02 -0.06 -0.06 -0.05 -0.02 -0.08 0.10 -0.06 -0.09 0.06 -0.43 0.04 -0.01 -0.16 -0.09 -0.33 0.02 -0.14 -0.44 -0.12 0.09 -0.15 -0.15 0.15 0.01 -0.16 0.10 0.00 0.22 0.15 0.10 0.05 0.01 -0.01 0.00 -0.07 0.08 -0.02 0.13 0.02 0.07 -0.10 0.03 -0.01 -0.10 0.02 0.09 -0.17 -0.08 0.10 -0.17 -0.06 0.04 -0.16 -0.06 -0.09 0.16 -0.04 0.02 -0.11 0.12 0.12 0.19 0.03 -0.15 0.16 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</module>
