<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000196123</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.99948"
                        y3="1.02869"
                        z3="0.30433"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.2178"
                        y3="-0.61255"
                        z3="-1.62942"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.10658"
                        y3="2.01914"
                        z3="1.62547"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.8518"
                        y3="-2.41035"
                        z3="1.49024"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.15224"
                        y3="-3.72917"
                        z3="0.29574"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.35127"
                        y3="-2.05757"
                        z3="-1.05804"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.78791"
                        y3="2.2181"
                        z3="-1.0158"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.08702"
                        y3="4.24152"
                        z3="-0.3275"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.45293"
                        y3="-0.44726"
                        z3="0.54917"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.03321"
                        y3="-0.01687"
                        z3="0.38993"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.43821"
                        y3="0.40842"
                        z3="-0.09533"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.56702"
                        y3="-1.14659"
                        z3="-0.48549"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.76751"
                        y3="1.89364"
                        z3="0.23851"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.58396"
                        y3="-1.98639"
                        z3="0.32585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.60975"
                        y3="2.77218"
                        z3="-0.12136"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.63775"
                        y3="2.28661"
                        z3="-0.08667"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.05829"
                        y3="-3.20165"
                        z3="-0.48241"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.8524"
                        y3="-1.6648"
                        z3="-0.01698"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.86892"
                        y3="3.06395"
                        z3="-0.4517"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.90625"
                        y3="-2.40387"
                        z3="0.75236"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.02436"
                        y3="-0.28735"
                        z3="1.47417"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.49075"
                        y3="0.27268"
                        z3="-1.21707"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.24449"
                        y3="-1.79398"
                        z3="-0.92153"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.71553"
                        y3="2.20545"
                        z3="-0.26472"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.45367"
                        y3="-1.37872"
                        z3="0.66777"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.8282"
                        y3="-0.10093"
                        z3="1.43434"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.83141"
                        y3="3.80453"
                        z3="-0.39051"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.2750"
                        y3="-3.97673"
                        z3="-0.56574"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.4108"
                        y3="-2.90396"
                        z3="-1.48747"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.83688"
                        y3="0.12662"
                        z3="-1.37239"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.30075"
                        y3="2.04454"
                        z3="2.18722"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.38024"
                        y3="-3.08896"
                        z3="1.97315"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.23801"
                        y3="-3.28675"
                        z3="0.17961"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.79789"
                        y3="-1.79548"
                        z3="0.9525"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.52665"
                        y3="-2.77431"
                        z3="1.71556"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.62619"
                        y3="-4.41396"
                        z3="-0.21384"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.62937"
                        y3="2.68798"
                        z3="-1.28176"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C 11 H 17 N 1 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.1195999999998</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/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,12-13,15-18H,3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,17,18,13,14,16,11,12,10,19,9,5,6,3,4,2,7,8,1/CRV:2.3,4.3,7.3,11.3,14.1,19.1/rA:37OOOOOO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s9s10;s2s10;s3s11;s4s12;s13;s1s15;s5s14;s6s9;s7s8s16;s18;s10;s11;s12;s13;s14;s9;s15;s17;s17;s2;s3;s4;s20;s20;s20;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23326.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=000196123.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000196123</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">10 16 12 30 13 31 14 32 17 36 18 19 37 19 11 18 26 11 12 21 13 22 14 23 15 24 17 25 16 27 19 28 29 20 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4721 1.366 1.4203 0.9978 1.4333 0.9826 1.4393 0.9864 1.4424 0.9763 1.2203 1.3705 0.9998 1.204 1.4755 1.4009 1.0219 1.5461 1.5501 1.1175 1.5575 1.1311 1.5485 1.126 1.4972 1.1177 1.5346 1.1147 1.3391 1.0896 1.5011 1.1051 1.1059 1.4996 1.1034 1.0978 1.0996</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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">10 12 13 14 17 19 11 11 18 1 1 1 11 11 12 9 9 9 10 10 13 2 2 2 10 10 14 3 3 3 11 11 15 4 4 4 12 12 17 13 13 16 1 1 15 5 5 5 14 14 28 6 6 9 7 7 8 18 18 18 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 3 4 5 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">16 30 31 32 36 37 18 26 26 11 12 21 12 21 21 10 13 22 13 22 22 10 14 23 14 23 23 11 15 24 15 24 24 12 17 25 17 25 25 16 27 27 15 19 19 14 28 29 28 29 29 9 20 20 8 16 16 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">119.0082 110.8141 111.1894 109.0379 110.0662 112.5688 121.5728 115.744 122.6761 115.0792 102.3076 102.8723 112.0304 112.2283 111.6216 109.1669 108.2991 109.3674 112.7789 108.6904 108.4927 110.992 108.9667 103.5635 110.7106 111.0177 111.3713 109.9336 111.3542 102.1575 110.1535 110.4179 112.5793 104.4518 110.4905 108.0174 110.8856 112.177 110.6151 120.09 117.2575 122.646 126.0152 109.2252 124.7496 103.8802 108.7683 110.303 112.0882 111.3467 110.2552 120.4908 124.5857 114.9233 121.6428 109.2968 129.0473 109.8364 113.0278 111.8905 107.088 106.7935 107.9024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">16 16 16 10 10 30 30 30 31 31 31 32 32 32 36 36 36 37 37 18 18 18 26 26 26 11 11 26 26 1 1 1 12 12 12 21 21 21 1 1 1 11 11 11 21 21 21 9 9 9 10 10 10 22 22 22 2 2 2 10 10 10 23 23 23 3 3 11 11 24 24 4 4 4 12 12 12 25 25 25 13 13 27 27 1 1 15 15 6 6 6 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">10 10 10 16 16 12 12 12 13 13 13 14 14 14 17 17 17 19 19 11 11 11 11 11 11 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">11 12 21 15 19 10 14 23 11 15 24 12 17 25 14 28 29 8 16 10 13 22 10 13 22 6 20 6 20 9 13 22 9 13 22 9 13 22 2 14 23 2 14 23 2 14 23 3 15 24 3 15 24 3 15 24 4 17 25 4 17 25 4 17 25 16 27 16 27 16 27 5 28 29 5 28 29 5 28 29 1 19 1 19 7 8 7 8 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-4.7967 -126.5314 117.5736 -16.1097 165.0026 -49.0132 73.1548 -168.2056 -80.1841 42.1801 162.5746 -169.504 -50.2077 70.91 170.007 -70.4507 50.586 -0.9821 -179.7801 88.2198 -148.6407 -30.5828 -90.8396 32.2999 150.3578 -1.0043 179.1599 177.9891 -1.8466 155.8369 35.4069 -84.9395 -87.8514 151.7186 31.3722 38.6453 -81.7848 157.8689 38.7192 -82.4284 153.3346 -85.0807 153.7716 29.5346 148.0946 26.9469 -97.2901 -44.0395 -167.1119 67.9255 76.8867 -46.1858 -171.1484 -162.6536 74.274 -50.6886 -176.7256 64.2454 -59.9831 -54.3877 -173.4167 62.3549 69.6471 -49.3819 -173.6104 -93.1658 85.9254 29.0715 -151.8373 152.7879 -28.121 74.5444 -42.7106 -166.749 -170.1307 72.6143 -51.4241 -45.0174 -162.2725 73.6892 2.5494 -178.7289 -176.4911 2.2307 -34.2201 147.0976 146.8749 -31.8075 6.4801 126.0018 -111.9419 -173.6918 -54.1701 67.8862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11935 NPrTT= 61197 LenC2= 10611 LenP2D= 33967.</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= 234 RedAO= T EigKep= 1.28D-03 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 25 out of a maximum of 204</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="105">0.00025 0.00160 0.00225 0.00252 0.00281 0.00365 0.00525 0.00645 0.00712 0.01026 0.01085 0.01180 0.01425 0.01576 0.01712 0.01825 0.02082 0.02213 0.03792 0.03966 0.04036 0.04265 0.04441 0.04584 0.04912 0.05041 0.05334 0.05473 0.05745 0.05951 0.06049 0.06091 0.06397 0.07010 0.07365 0.07484 0.08030 0.08138 0.08329 0.10875 0.12501 0.13335 0.14036 0.15623 0.15796 0.15931 0.16021 0.16064 0.16149 0.16266 0.16352 0.16489 0.16907 0.17127 0.17739 0.18140 0.18873 0.19861 0.20605 0.21378 0.22248 0.23275 0.23436 0.24054 0.24934 0.25071 0.25403 0.26660 0.27615 0.28107 0.29766 0.30520 0.30744 0.31084 0.31543 0.31625 0.31901 0.31977 0.32214 0.32402 0.32815 0.33127 0.33385 0.33416 0.33764 0.33978 0.34860 0.35151 0.35956 0.39300 0.39937 0.40249 0.43674 0.44145 0.46089 0.47758 0.48213 0.49274 0.50188 0.50632 0.50820 0.52098 0.55079 0.88831 1.00450</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.25027410D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00140364 0.00000208 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000177 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="194">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="194">2.84670 2.62116 2.76821 1.88118 2.83827 1.87340 2.78221 1.87980 2.79740 1.86701 2.39771 2.63373 1.88199 2.36816 2.76842 2.62243 1.93683 2.92793 2.92030 2.09256 2.93497 2.09072 2.91424 2.08333 2.83719 2.08412 2.89455 2.10050 2.58560 2.06492 2.82855 2.09712 2.08904 2.88256 2.08570 2.08479 2.08566 2.04946 1.86129 1.89374 1.84759 1.92294 1.89860 2.15800 2.00310 2.11520 1.94876 1.80384 1.87267 1.99316 1.92642 1.91213 1.92437 1.88472 1.88765 1.93461 1.90573 1.92617 1.93712 1.93000 1.84251 1.94131 1.89901 1.91096 1.90764 1.93480 1.80707 1.95993 1.90451 1.94354 1.86103 1.91315 1.91454 1.95038 1.92011 1.90419 2.11810 2.09638 2.06870 2.17982 1.99949 2.10382 1.82174 1.92976 1.95184 1.91954 1.92463 1.91463 2.13498 2.13786 2.01035 2.14473 1.96487 2.17352 1.90106 1.98180 1.90423 1.90280 1.86993 1.90079 -0.61894 -2.76917 1.49402 0.13839 -3.01402 -0.79946 1.36369 -2.85422 -1.71801 0.45149 2.53734 -2.85092 -0.73681 1.35363 -3.06464 -1.00118 1.13790 -0.00305 -3.13237 1.78968 -2.37747 -0.29293 -1.47672 0.63931 2.72385 -0.07475 3.06830 -3.08382 0.05923 3.01025 0.92421 -1.20134 -1.23441 2.96274 0.83718 0.92884 -1.15719 3.00044 0.76786 -1.38882 2.78792 -1.35271 2.77379 0.66735 2.75957 0.60288 -1.50356 -0.72004 -2.87475 1.24478 1.38962 -0.76509 -2.92875 -2.78004 1.34844 -0.81522 3.13184 1.04164 -1.07634 -0.99060 -3.08080 1.08440 1.10878 -0.98141 -3.09939 -1.83250 1.31367 0.30693 -2.83008 2.44872 -0.68829 0.94231 -1.12811 3.04129 3.00157 0.93114 -1.18264 -1.15445 3.05831 0.94453 0.02581 -3.10436 -3.12029 0.03272 -0.09952 3.05457 3.03176 -0.09733 1.01326 3.13709 -1.02254 -2.12979 -0.00596 2.11760</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="194">0.00000 0.00004 -0.00005 0.00000 0.00005 0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="194">-0.00003 0.00007 -0.00010 -0.00001 0.00009 0.00003 -0.00009 0.00000 -0.00008 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00002 -0.00007 0.00000 0.00000 -0.00002 0.00004 0.00008 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00011 0.00009 0.00003 0.00000 0.00001 0.00003 -0.00011 -0.00014 0.00007 0.00001 -0.00007 0.00017 -0.00004 0.00015 -0.00004 0.00003 0.00011 -0.00016 -0.00009 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00004 0.00018 -0.00011 -0.00014 0.00011 -0.00010 0.00005 0.00008 0.00003 -0.00002 -0.00013 -0.00008 0.00012 0.00004 -0.00015 0.00011 -0.00007 0.00001 0.00006 0.00003 0.00000 0.00008 -0.00005 -0.00002 -0.00003 0.00006 -0.00014 0.00008 0.00000 0.00001 -0.00001 -0.00019 0.00010 0.00001 -0.00001 0.00001 0.00008 -0.00073 -0.00060 -0.00059 0.00065 0.00067 -0.00027 -0.00026 -0.00027 0.00140 0.00160 0.00152 0.00078 0.00069 0.00084 -0.00007 -0.00012 -0.00011 0.00004 0.00007 0.00019 0.00039 0.00028 -0.00049 -0.00029 -0.00040 -0.00023 -0.00034 0.00048 0.00037 0.00022 0.00011 0.00025 0.00016 0.00004 0.00019 0.00018 0.00007 0.00021 0.00002 -0.00003 0.00005 0.00019 0.00015 0.00023 0.00005 0.00000 0.00008 0.00042 0.00036 0.00029 0.00065 0.00059 0.00052 0.00046 0.00040 0.00033 0.00010 0.00009 0.00008 0.00015 0.00013 0.00012 0.00007 0.00005 0.00005 -0.00105 -0.00115 -0.00082 -0.00092 -0.00083 -0.00093 -0.00082 -0.00081 -0.00073 -0.00078 -0.00077 -0.00068 -0.00088 -0.00087 -0.00079 0.00019 0.00016 0.00029 0.00026 -0.00001 0.00002 0.00001 0.00005 -0.00040 -0.00049 -0.00031 -0.00029 -0.00039 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="194">-0.00006 0.00006 -0.00001 0.00000 0.00005 0.00001 -0.00002 0.00000 -0.00006 -0.00002 -0.00005 -0.00002 -0.00001 0.00001 -0.00006 0.00012 -0.00002 -0.00005 -0.00008 0.00002 -0.00004 0.00000 0.00005 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00005 0.00004 0.00000 -0.00014 0.00007 -0.00003 0.00007 0.00010 0.00000 -0.00014 0.00015 -0.00009 -0.00014 0.00001 0.00006 0.00003 0.00006 -0.00003 -0.00002 0.00026 -0.00018 -0.00012 0.00002 0.00005 0.00004 0.00001 0.00013 -0.00001 -0.00004 -0.00012 -0.00003 -0.00002 0.00000 -0.00002 0.00005 0.00002 0.00000 0.00002 0.00000 -0.00006 -0.00004 0.00008 0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00004 0.00000 -0.00003 0.00007 0.00002 -0.00002 -0.00004 -0.00005 0.00014 -0.00010 0.00001 0.00003 -0.00004 -0.00001 -0.00025 0.00023 -0.00003 0.00023 -0.00013 -0.00090 -0.00088 -0.00087 0.00064 0.00061 0.00050 0.00052 0.00045 -0.00017 -0.00023 -0.00022 0.00079 0.00073 0.00083 -0.00249 -0.00248 -0.00250 -0.00003 0.00000 0.00184 0.00184 0.00194 0.00104 0.00104 0.00114 0.00005 0.00014 0.00088 0.00098 0.00086 0.00063 0.00063 0.00079 0.00056 0.00057 0.00083 0.00060 0.00061 -0.00004 -0.00007 0.00011 0.00010 0.00008 0.00026 0.00002 -0.00001 0.00017 -0.00018 -0.00012 -0.00017 -0.00012 -0.00005 -0.00010 -0.00014 -0.00008 -0.00013 -0.00033 -0.00032 -0.00035 -0.00029 -0.00027 -0.00031 -0.00042 -0.00041 -0.00044 -0.00018 -0.00013 -0.00024 -0.00020 -0.00017 -0.00013 -0.00049 -0.00046 -0.00042 -0.00052 -0.00049 -0.00044 -0.00055 -0.00052 -0.00047 -0.00004 0.00000 -0.00008 -0.00004 0.00047 0.00049 0.00044 0.00046 -0.00524 -0.00546 -0.00564 -0.00533 -0.00556 -0.00573</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="194">-0.00010 0.00014 -0.00011 -0.00001 0.00013 0.00004 -0.00011 0.00000 -0.00015 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00010 0.00005 0.00000 -0.00012 -0.00008 0.00002 -0.00006 0.00004 0.00013 0.00002 0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00006 -0.00002 0.00004 -0.00003 -0.00016 0.00005 -0.00014 0.00016 0.00013 -0.00001 -0.00014 0.00018 -0.00020 -0.00028 0.00008 0.00007 -0.00004 0.00024 -0.00007 0.00013 0.00021 -0.00015 -0.00001 -0.00014 -0.00004 0.00007 0.00004 0.00016 -0.00004 -0.00006 -0.00016 0.00015 -0.00014 -0.00014 0.00009 -0.00005 0.00007 0.00008 0.00005 -0.00002 -0.00019 -0.00011 0.00019 0.00005 -0.00017 0.00012 -0.00012 0.00003 0.00009 0.00003 -0.00003 0.00015 -0.00003 -0.00004 -0.00007 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00005 -0.00021 -0.00016 0.00024 -0.00005 0.00024 -0.00005 -0.00163 -0.00148 -0.00146 0.00129 0.00128 0.00023 0.00026 0.00018 0.00124 0.00137 0.00130 0.00157 0.00142 0.00167 -0.00256 -0.00260 -0.00261 0.00001 0.00006 0.00203 0.00223 0.00222 0.00055 0.00075 0.00074 -0.00018 -0.00020 0.00136 0.00134 0.00108 0.00073 0.00088 0.00095 0.00061 0.00076 0.00101 0.00067 0.00082 -0.00003 -0.00010 0.00017 0.00029 0.00022 0.00049 0.00007 -0.00001 0.00026 0.00024 0.00024 0.00013 0.00053 0.00054 0.00042 0.00032 0.00032 0.00021 -0.00023 -0.00023 -0.00027 -0.00014 -0.00014 -0.00018 -0.00035 -0.00035 -0.00039 -0.00123 -0.00128 -0.00106 -0.00112 -0.00101 -0.00107 -0.00131 -0.00127 -0.00114 -0.00130 -0.00126 -0.00113 -0.00143 -0.00139 -0.00126 0.00015 0.00016 0.00021 0.00022 0.00046 0.00051 0.00045 0.00050 -0.00564 -0.00596 -0.00595 -0.00563 -0.00595 -0.00594</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="194">2.84660 2.62130 2.76810 1.88117 2.83841 1.87344 2.78210 1.87980 2.79725 1.86699 2.39771 2.63371 1.88198 2.36817 2.76831 2.62248 1.93682 2.92781 2.92022 2.09258 2.93491 2.09076 2.91437 2.08335 2.83721 2.08413 2.89458 2.10049 2.58558 2.06492 2.82852 2.09715 2.08905 2.88262 2.08568 2.08483 2.08562 2.04930 1.86134 1.89360 1.84774 1.92307 1.89859 2.15787 2.00327 2.11499 1.94848 1.80392 1.87274 1.99312 1.92666 1.91206 1.92450 1.88494 1.88750 1.93460 1.90559 1.92613 1.93719 1.93004 1.84267 1.94127 1.89894 1.91080 1.90779 1.93466 1.80693 1.96002 1.90446 1.94362 1.86111 1.91320 1.91451 1.95020 1.91999 1.90438 2.11815 2.09621 2.06881 2.17970 1.99952 2.10392 1.82177 1.92972 1.95199 1.91951 1.92459 1.91456 2.13499 2.13786 2.01033 2.14474 1.96490 2.17347 1.90085 1.98164 1.90448 1.90275 1.87018 1.90074 -0.62058 -2.77065 1.49256 0.13968 -3.01274 -0.79923 1.36395 -2.85403 -1.71678 0.45286 2.53864 -2.84936 -0.73539 1.35530 -3.06720 -1.00379 1.13529 -0.00304 -3.13231 1.79170 -2.37525 -0.29071 -1.47617 0.64006 2.72459 -0.07493 3.06810 -3.08246 0.06057 3.01133 0.92495 -1.20046 -1.23346 2.96334 0.83794 0.92986 -1.15652 3.00125 0.76784 -1.38892 2.78809 -1.35242 2.77401 0.66784 2.75964 0.60288 -1.50330 -0.71980 -2.87450 1.24490 1.39015 -0.76455 -2.92833 -2.77971 1.34877 -0.81501 3.13161 1.04141 -1.07661 -0.99074 -3.08095 1.08422 1.10844 -0.98177 -3.09979 -1.83373 1.31239 0.30587 -2.83120 2.44771 -0.68936 0.94100 -1.12939 3.04015 3.00028 0.92989 -1.18376 -1.15588 3.05692 0.94327 0.02596 -3.10420 -3.12009 0.03294 -0.09906 3.05509 3.03221 -0.09682 1.00762 3.13113 -1.02849 -2.13541 -0.01190 2.11166</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">0.000050 0.000012 0.006475 0.001404</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">-1.273909e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">10 16 12 30 13 31 14 32 17 36 18 19 37 19 11 18 26 11 12 21 13 22 14 23 15 24 17 25 16 27 19 28 29 20 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.5064 1.3871 1.4649 0.9955 1.502 0.9914 1.4723 0.9947 1.4803 0.988 1.2688 1.3937 0.9959 1.2532 1.465 1.3877 1.0249 1.5494 1.5454 1.1073 1.5531 1.1064 1.5422 1.1025 1.5014 1.1029 1.5317 1.1115 1.3682 1.0927 1.4968 1.1097 1.1055 1.5254 1.1037 1.1032 1.1037</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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">10 12 13 14 17 19 11 11 18 1 1 1 11 11 12 9 9 9 10 10 13 2 2 2 10 10 14 3 3 3 11 11 15 4 4 4 12 12 17 13 13 16 1 1 15 5 5 5 14 14 28 6 6 9 7 7 8 18 18 18 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 3 4 5 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">16 30 31 32 36 37 18 26 26 11 12 21 12 21 21 10 13 22 13 22 22 10 14 23 14 23 23 11 15 24 15 24 24 12 17 25 17 25 25 16 27 27 15 19 19 14 28 29 28 29 29 9 20 20 8 16 16 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">117.4252 106.6441 108.5034 105.8589 110.1764 108.7816 123.6445 114.7689 121.192 111.656 103.3524 107.2958 114.1995 110.3756 109.5569 110.2582 107.9866 108.1546 110.845 109.1902 110.3615 110.9887 110.5808 105.5679 111.2287 108.8051 109.4901 109.2998 110.8558 103.5374 112.2957 109.1204 111.3569 106.6292 109.6157 109.6949 111.7488 110.014 109.1018 121.358 120.1138 118.5277 124.8944 114.5625 120.5403 104.3782 110.5669 111.8324 109.9817 110.2733 109.7004 122.3252 122.4902 115.1845 122.8841 112.5785 124.5333 108.9224 113.5489 109.1044 109.0225 107.1394 108.9073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">16 16 16 10 10 30 30 30 31 31 31 32 32 32 36 36 36 37 37 18 18 18 26 26 26 11 11 26 26 1 1 1 12 12 12 21 21 21 1 1 1 11 11 11 21 21 21 9 9 9 10 10 10 22 22 22 2 2 2 10 10 10 23 23 23 3 3 11 11 24 24 4 4 4 12 12 12 25 25 25 13 13 27 27 1 1 15 15 6 6 6 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">10 10 10 16 16 12 12 12 13 13 13 14 14 14 17 17 17 19 19 11 11 11 11 11 11 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">11 12 21 15 19 10 14 23 11 15 24 12 17 25 14 28 29 8 16 10 13 22 10 13 22 6 20 6 20 9 13 22 9 13 22 9 13 22 2 14 23 2 14 23 2 14 23 3 15 24 3 15 24 3 15 24 4 17 25 4 17 25 4 17 25 16 27 16 27 16 27 5 28 29 5 28 29 5 28 29 1 19 1 19 7 8 7 8 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-35.4628 -158.6615 85.6012 7.9292 -172.6907 -45.8056 78.1338 -163.5345 -98.435 25.8686 145.3787 -163.3458 -42.2159 77.5572 -175.591 -57.3637 65.1969 -0.1745 -179.4718 102.541 -136.2193 -16.7838 -84.6101 36.6296 156.0652 -4.2829 175.8004 -176.6899 3.3934 172.4745 52.9536 -68.8318 -70.7266 169.7524 47.967 53.2189 -66.3021 171.9125 43.9954 -79.5737 159.7362 -77.5045 158.9264 38.2363 158.1117 34.5426 -86.1474 -41.2553 -164.7109 71.3205 79.6191 -43.8364 -167.8051 -159.2843 77.2601 -46.7085 179.4412 59.6815 -61.6698 -56.7574 -176.5171 62.1316 63.5287 -56.2309 -177.5822 -104.9945 75.268 17.5858 -162.1516 140.3011 -39.4364 53.9906 -64.6361 174.2532 171.9774 53.3507 -67.76 -66.1449 175.2284 54.1178 1.4788 -177.8665 -178.7797 1.875 -5.7024 175.014 173.7073 -5.5764 58.0558 179.7422 -58.5873 -122.0277 -0.3413</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.999475"
                                 y3="1.028691"
                                 z3="0.304327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.217796"
                                 y3="-0.612549"
                                 z3="-1.629423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.106579"
                                 y3="2.019137"
                                 z3="1.625466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.851804"
                                 y3="-2.410347"
                                 z3="1.490242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.152244"
                                 y3="-3.729174"
                                 z3="0.295739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.351266"
                                 y3="-2.057573"
                                 z3="-1.05804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.787906"
                                 y3="2.218098"
                                 z3="-1.015799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.08702"
                                 y3="4.241521"
                                 z3="-0.327497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.452925"
                                 y3="-0.447259"
                                 z3="0.549174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.033207"
                                 y3="-0.016874"
                                 z3="0.389933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.438207"
                                 y3="0.408423"
                                 z3="-0.09533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.567021"
                                 y3="-1.146592"
                                 z3="-0.485494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.767506"
                                 y3="1.893636"
                                 z3="0.238512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.583958"
                                 y3="-1.986392"
                                 z3="0.325847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.609753"
                                 y3="2.772177"
                                 z3="-0.121358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.637749"
                                 y3="2.286605"
                                 z3="-0.086666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.058289"
                                 y3="-3.201652"
                                 z3="-0.482414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.852399"
                                 y3="-1.664799"
                                 z3="-0.016983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.868915"
                                 y3="3.063947"
                                 z3="-0.451698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.90625"
                                 y3="-2.403873"
                                 z3="0.752363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.024359"
                                 y3="-0.287348"
                                 z3="1.474169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.490747"
                                 y3="0.272678"
                                 z3="-1.217066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.244487"
                                 y3="-1.793982"
                                 z3="-0.921527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.71553"
                                 y3="2.20545"
                                 z3="-0.26472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.453668"
                                 y3="-1.378724"
                                 z3="0.667771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.828198"
                                 y3="-0.100932"
                                 z3="1.434343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.831414"
                                 y3="3.804525"
                                 z3="-0.390508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.274997"
                                 y3="-3.976727"
                                 z3="-0.565737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.410798"
                                 y3="-2.903964"
                                 z3="-1.487474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.83688"
                                 y3="0.126615"
                                 z3="-1.372389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.300746"
                                 y3="2.044535"
                                 z3="2.187218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.380241"
                                 y3="-3.088964"
                                 z3="1.973152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.238009"
                                 y3="-3.286753"
                                 z3="0.179613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.79789"
                                 y3="-1.795483"
                                 z3="0.952498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.526647"
                                 y3="-2.77431"
                                 z3="1.715558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.626191"
                                 y3="-4.413958"
                                 z3="-0.21384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.629366"
                                 y3="2.687984"
                                 z3="-1.281761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 17 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.1195999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,12-13,15-18H,3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,17,18,13,14,16,11,12,10,19,9,5,6,3,4,2,7,8,1/CRV:2.3,4.3,7.3,11.3,14.1,19.1/rA:37OOOOOO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s9s10;s2s10;s3s11;s4s12;s13;s1s15;s5s14;s6s9;s7s8s16;s18;s10;s11;s12;s13;s14;s9;s15;s17;s17;s2;s3;s4;s20;s20;s20;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.545726 0.000000 3.517664 5.345236 0.000000 3.640767 3.619163 5.328287 0.000000 5.222238 4.142667 7.903573 2.908293 0.000000 4.754843 3.892657 4.886782 4.108266 5.908942 0.000000 2.521092 3.294593 5.565236 5.608140 6.101059 6.685375 0.000000 3.450251 5.100251 5.132185 7.005518 8.065674 7.740198 2.249276 0.000000 3.762638 4.271744 2.713203 3.957342 6.500240 2.277407 6.084372 6.585158 0.000000 1.472062 2.449007 3.157650 2.778963 4.892560 3.410935 3.863918 4.810821 2.462849 0.000000 2.546910 3.232673 2.449951 3.962784 6.192325 2.800290 4.688520 5.212846 1.475544 1.546086 0.000000 2.354292 1.420311 4.650390 2.362564 3.736768 3.110321 4.066287 5.600636 3.267978 1.550132 2.567341 0.000000 2.899766 4.322288 1.433305 5.191520 7.471493 4.199271 4.736069 4.548659 2.458882 2.584719 1.557481 3.900921 0.000000 3.071288 2.417561 5.599405 1.439306 2.344721 4.172074 4.574630 6.282263 4.326110 2.549182 3.878919 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </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="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.9935 -117.1596 -118.8194</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9282 10.5475 -6.0751</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6640 -4.5021 -6.1619 4.9282 10.5475 -6.0751</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.1122 -111.6318 18.4599 -26.7380 -13.8549 -26.8640 -13.0665 16.8726 -20.6790 -25.2962</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2747.8901 -3863.8609 -573.5822 1.8830 -38.5981 496.8003 77.2744 -196.2189 39.1516 -985.8155 -609.6516 -704.4594 -43.6184 26.3322 28.3347</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.055118"
                                 y3="0.980167"
                                 z3="-0.254292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.897739"
                                 y3="-1.113894"
                                 z3="-1.857782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.033174"
                                 y3="1.760037"
                                 z3="1.808286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.245714"
                                 y3="-2.179696"
                                 z3="1.695445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.125099"
                                 y3="-3.850905"
                                 z3="0.672991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="2.752609"
                                 y3="-1.82652"
                                 z3="-1.443541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="-0.925467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 z3="-0.454098">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.358285"
                                 y3="-0.545774"
                                 z3="0.45986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="1.396557"
                                 y3="0.369591"
                                 z3="-0.159299">
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.710431"
                                 y3="-1.97113"
                                 z3="0.314086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="0.584083"
                                 y3="2.761607"
                                 z3="0.072601">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
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                                 z3="-0.212419">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-2.140599"
                                 y3="-3.310681"
                                 z3="-0.291512">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.561387"
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                                 id="a19"
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
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                                 y3="-0.128055"
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                              </property>
                           </atom>
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                                 id="a22"
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                                 y3="2.152172"
                                 z3="-0.118703">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-2.577475"
                                 y3="-1.27561"
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                              </property>
                           </atom>
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                                 x3="2.611888"
                                 y3="-0.313483"
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                              </property>
                           </atom>
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                                 id="a27"
                                 x3="0.762241"
                                 y3="3.839417"
                                 z3="0.097059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.26516"
                                 y3="-3.987523"
                                 z3="-0.375376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.587266"
                                 y3="-3.153627"
                                 z3="-1.290458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.453575"
                                 y3="-0.288187"
                                 z3="-1.872978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.220985"
                                 y3="2.012676"
                                 z3="2.317519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.889774"
                                 y3="-2.817268"
                                 z3="2.105581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.020213"
                                 y3="-2.261091"
                                 z3="0.073242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.147216"
                                 y3="-1.97899"
                                 z3="1.618335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.764423"
                                 y3="-3.403657"
                                 z3="0.594564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.4096"
                                 y3="-4.75633"
                                 z3="0.398463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.63598"
                                 y3="3.340954"
                                 z3="-1.126476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 17 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.1195999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,12-13,15-18H,3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,17,18,13,14,16,11,12,10,19,9,5,6,3,4,2,7,8,1/CRV:2.3,4.3,7.3,11.3,14.1,19.1/rA:37OOOOOO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s9s10;s2s10;s3s11;s4s12;s13;s1s15;s5s14;s6s9;s7s8s16;s18;s10;s11;s12;s13;s14;s9;s15;s17;s17;s2;s3;s4;s20;s20;s20;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.642166 0.000000 3.794730 5.503616 0.000000 3.717867 3.725915 5.126923 0.000000 5.337034 4.342484 7.705799 2.714855 0.000000 4.877560 3.742255 4.894421 5.095542 6.566984 0.000000 2.611699 4.385207 5.752472 5.751288 6.694668 7.266669 0.000000 3.605780 5.864658 5.143782 7.056526 8.579895 7.802492 2.325825 0.000000 3.806552 4.036821 2.690858 4.145502 6.405998 2.327818 6.347678 6.539806 0.000000 1.506407 2.481063 3.182907 2.864073 4.917601 3.713392 4.114398 4.891545 2.473592 0.000000 2.528347 3.217043 2.491990 4.113458 6.241047 2.882890 4.966632 5.172568 1.464982 1.549394 0.000000 2.394289 1.464876 4.622613 2.417717 3.778920 3.461344 4.693304 5.983883 3.135849 1.545357 2.598409 0.000000 2.946723 4.490473 1.501950 5.143032 7.448804 4.179600 4.901964 4.408808 2.442040 2.554485 1.553121 3.950095 0.000000 3.076141 2.472313 5.492615 1.472282 2.379843 4.798842 4.940305 6.544902 4.313623 2.547982 3.918730 1.542150 5.095540 0.000000 2.442819 4.576208 2.472976 5.513461 7.605512 5.296423 3.673830 2.908128 3.773133 2.876657 2.536855 4.290311 1.501374 5.265160 0.000000 1.387058 3.808775 3.425738 4.914989 6.692048 5.515690 2.405157 2.436713 4.224224 2.473454 2.843195 3.672310 2.502836 4.439353 1.368238 0.000000 4.426176 2.970483 6.895050 2.455187 1.480320 5.241506 6.046465 7.855154 5.333782 3.913478 5.106207 2.544593 6.434752 1.531728 6.665519 5.812558 0.000000 4.791135 4.253777 4.016100 4.707962 6.606739 1.268814 7.326403 7.678315 1.387730 3.442583 2.514893 3.551109 3.652922 4.765500 4.964491 5.346626 5.436373 0.000000 2.427016 4.676588 4.718469 5.919589 7.357779 6.887785 1.393712 1.253179 5.719031 3.815604 4.321544 4.793867 3.883006 5.320179 2.488743 1.496805 6.606993 6.812361 0.000000 6.137955 5.642551 4.724525 5.406775 7.326482 2.452741 8.717195 8.986515 2.460519 4.706744 3.855476 4.792775 4.758904 5.770454 6.180525 6.672362 6.319708 1.525384 8.162238 0.000000 2.118328 3.400728 2.933486 2.354519 4.804298 4.351481 4.529036 5.203406 2.687425 1.107333 2.195797 2.181733 2.856804 2.609014 3.229960 2.925236 4.078715 3.798449 4.197840 4.799697 0.000000 2.844519 2.870001 3.429649 4.750502 6.528344 2.472714 5.056131 5.347321 2.092899 2.179811 1.106359 2.755203 2.198172 4.255726 2.942525 3.152898 5.238754 2.600626 4.498442 4.089939 3.098483 0.000000 3.341182 2.056236 4.780057 2.682937 4.042517 2.634582 5.742910 6.878730 2.719606 2.168386 2.683282 1.102452 4.195892 2.174423 4.862985 4.493254 2.756564 2.755802 5.735171 3.893187 2.681576 2.771354 0.000000 3.888533 5.126286 2.060986 6.101938 8.367600 4.194723 5.679332 4.937499 2.774673 3.494533 2.179595 4.741218 1.102869 6.016912 2.162514 3.332445 7.267978 3.732228 4.585232 4.750436 3.888436 2.442596 4.834330 0.000000 2.779615 2.748380 5.719572 2.122774 2.657572 5.638580 4.130576 5.924954 4.991632 2.814305 4.326812 2.187942 5.279942 1.111539 5.133386 4.095331 2.167034 5.617111 4.702763 6.709541 2.859878 4.665807 3.096091 6.265973 0.000000 4.235765 4.872082 2.186555 4.293809 6.781772 3.246490 6.725113 6.728124 1.024925 2.938343 2.110634 3.807333 2.545100 4.760795 3.924046 4.517038 5.875116 2.109389 5.998144 2.617387 2.776661 2.961983 3.467135 2.909477 5.394051 0.000000 3.406105 5.577834 2.977817 6.543428 8.636212 6.199827 4.030434 2.582611 4.680693 3.965997 3.536633 5.374084 2.257065 6.318517 1.092709 2.119940 7.726666 5.857526 2.671292 7.008824 4.249572 3.856106 5.946773 2.541140 6.112544 4.736261 0.000000 4.973603 3.254269 6.977237 2.748985 2.139418 4.685442 6.867862 8.525644 5.066814 4.171147 5.110369 2.741930 6.551941 2.177032 7.012213 6.331060 1.109749 4.914535 7.288986 5.640090 4.355477 5.196519 2.490095 7.286362 3.090063 5.636731 8.099046 0.000000 4.528728 2.708665 7.422586 3.415248 2.151881 5.504445 5.824157 7.782241 5.858582 4.287701 5.437227 2.860743 6.762176 2.177545 6.848750 5.891227 1.105473 5.911822 6.531736 6.936745 4.672612 5.373223 3.197372 7.546828 2.468486 6.517155 7.876996 1.811277 0.000000 2.094669 0.995478 5.468487 4.044089 4.687100 4.499207 3.428722 5.025654 4.476467 2.525685 3.390076 1.993037 4.393138 2.771556 4.151936 3.183093 3.479727 4.920779 3.829760 6.357110 3.442170 3.095857 2.857606 5.086556 2.647687 5.235235 5.082126 3.995422 3.136133 0.000000 3.586214 5.630060 0.991361 4.903831 7.481610 5.588459 5.321210 4.726463 3.360062 3.203760 2.977446 4.697370 2.045418 5.336445 2.450755 3.177118 6.815087 4.737680 4.320647 5.467031 2.737128 3.970899 5.029904 2.827902 5.409722 2.853343 2.911679 7.031002 7.362809 5.477911 0.000000 4.548204 4.426495 6.035696 0.994747 2.155631 5.927019 6.338566 7.782093 5.090588 3.830918 5.107418 3.253383 6.118787 1.989363 6.432481 5.759709 2.460167 5.567623 6.643420 6.144170 3.296648 5.719827 3.483133 7.088956 2.463381 5.195825 7.441693 2.813323 3.483204 4.734495 5.748921 0.000000 6.893670 6.329856 5.301156 6.473022 8.320656 2.762520 9.413529 9.542897 3.190242 5.537325 4.483910 5.650975 5.250592 6.741191 6.701249 7.312508 7.246511 2.153343 8.789821 1.103705 5.733953 4.541183 4.749187 5.013096 7.665039 3.379562 7.439563 6.533586 7.780106 7.042021 6.142963 7.224102 0.000000 6.271174 6.187354 4.299486 5.397215 7.568639 3.367976 8.845601 8.967860 2.568354 4.832636 4.030129 5.157419 4.678931 6.001096 6.128496 6.712361 6.705038 2.211016 8.206500 1.103223 4.694660 4.516858 4.379427 4.724948 6.886504 2.273408 6.901174 6.107610 7.429273 6.812998 4.998508 6.114357 1.796947 0.000000 6.570118 5.743933 5.579792 5.273661 6.904469 2.768573 9.165712 9.669300 3.187924 5.099937 4.518019 4.877416 5.605513 5.666112 6.956830 7.284948 5.971856 2.155672 8.754358 1.103682 5.158954 4.716876 3.862357 5.711189 6.695399 3.401138 7.856382 5.155423 6.630217 6.559147 6.226903 5.881919 1.776019 1.795638 0.000000 6.235149 4.966631 8.606651 3.606052 0.987979 7.067502 7.535579 9.485584 7.141502 5.792690 7.048781 4.543686 8.323078 3.263685 8.519100 7.604619 2.043608 7.194764 8.254703 7.837372 5.730504 7.260382 4.677112 9.204072 3.579861 7.553260 9.559392 2.405933 2.469280 5.380500 8.422858 2.997347 8.797371 8.142922 7.303067 0.000000 3.604839 5.280004 6.576582 6.644861 7.431145 8.222979 0.995907 2.397263 7.318083 5.107238 5.923754 5.662562 5.752696 5.831054 4.425196 3.262681 6.868593 8.304091 1.956537 9.700090 5.485032 5.983363 6.719284 6.476397 4.949845 7.674806 4.592368 7.738961 6.580750 4.300096 6.100454 7.170713 10.380362 9.819059 10.159612 8.242736 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3363698 0.2635146 0.1724443</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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11935 NPrTT= 61197 LenC2= 10514 LenP2D= 33463.</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= 234 RedAO= T EigKep= 1.22D-03 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 225 226 226 226 226 MxSgAt= 37 MxSgA2= 37.</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">-1084.12069608567</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.23628274542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115586659754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.33668024251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100397497087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.69683580181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.639844440698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.22326144252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.526425640713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.47254684067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249285398145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.50548186376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032935023094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.55002733149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044545467731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.57505062054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025023289046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.57579544425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000744823706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.57584868274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053238490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.57587555378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026871047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.57582832107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000047232716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.57582852862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.57582867705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.57582878707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.57582883376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.57582883478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.57582883484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.57582883485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1084.57582883</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.080746218862e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.033713341386e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.124134724495e+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=384675780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185700 IEndB=      185700 NGot=   939524096 MDV=   561337137</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337137 LenY=   561281940</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=  27495 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">-3.64154450e-01 -4.21262363e-01 5.95219844e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005508033 -0.001543717 0.003601478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010024408 0.013748780 -0.027314993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015504338 0.002329517 0.031767216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010783271 -0.008738816 0.020070517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015154556 -0.004797489 0.017548625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022605474 -0.027803635 -0.059861691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022315757 -0.022335150 -0.014288563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003338774 0.071963025 0.010072582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001790422 -0.002478005 -0.008126864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003577313 -0.007923064 0.012355213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008898531 0.000401629 -0.011950589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003228712 -0.020345388 0.006809295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003210700 -0.007303747 -0.022664977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009389912 -0.000781909 -0.012789838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023431177 0.014440502 -0.004513741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025503221 0.009170621 -0.001543777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068259 0.010079643 -0.005337779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014297337 0.035798980 0.050621548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017465785 -0.045182634 -0.003252214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012308838 -0.014097883 0.003537951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006037947 -0.004473462 -0.009754330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000336659 0.000234149 0.015228498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008631871 0.006556561 0.012754564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010233600 -0.004360834 -0.001064187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000932666 -0.000344795 -0.009043630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001293273 0.000832118 0.001233743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005473871 0.002126499 -0.001518520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007832190 0.004000282 -0.001761041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003867392 0.003720519 -0.001515709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001489725 -0.001607389 0.001727258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006318248 0.001661150 0.003402076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002356934 -0.002092868 0.001876715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002134246 0.001600962 -0.001162953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002047767 0.004946377 0.001426711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002693809 0.000682308 0.003733443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006060206 -0.008606537 -0.003071149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006143488 0.000523701 0.002769110</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071963025</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015427152</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60368476505</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60380650289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121737844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60364995127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000156551622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60364473529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005215979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60365093497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006199674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60365100481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60365106174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60365106540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60365106596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60365106604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60365106609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1084.60365107</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.079817659586e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.960487860148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.087897802811e+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=384675780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185700 IEndB=      185700 NGot=   939524096 MDV=   561337137</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337137 LenY=   561281940</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=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="234">-18.830247 -18.823611 -18.787017 -18.785539 -18.776832 -18.759273 -18.756823 -18.729159 -14.028629 -10.061322 -10.004717 -10.002239 -9.983494 -9.975515 -9.958120 -9.958071 -9.952294 -9.950521 -9.934128 -9.901844 -1.039459 -1.002045 -0.956524 -0.951793 -0.947777 -0.942672 -0.930918 -0.917242 -0.850299 -0.754846 -0.742025 -0.699075 -0.674228 -0.656359 -0.631356 -0.599659 -0.576249 -0.547590 -0.537885 -0.514796 -0.505512 -0.482151 -0.476740 -0.461007 -0.454238 -0.444188 -0.436676 -0.429834 -0.421961 -0.419858 -0.416110 -0.412423 -0.397375 -0.390419 -0.381630 -0.365039 -0.364042 -0.357607 -0.354080 -0.341972 -0.337702 -0.332370 -0.324044 -0.312120 -0.305185 -0.301562 -0.294076 -0.286522 -0.279015 -0.255242 -0.254930 -0.237118 -0.232558 -0.226714 -0.220026 -0.214554 -0.200393 -0.110872 -0.023465 -0.000728 0.006443 0.019188 0.028938 0.038265 0.064227 0.078050 0.087161 0.089281 0.094818 0.101812 0.107088 0.114971 0.121654 0.128606 0.129752 0.132448 0.136772 0.143835 0.148484 0.152487 0.155763 0.164658 0.165697 0.171175 0.176119 0.185004 0.198658 0.203970 0.206103 0.222386 0.229632 0.232532 0.247686 0.254596 0.262579 0.267101 0.271969 0.276200 0.295075 0.296285 0.306109 0.307875 0.323209 0.333761 0.342558 0.355527 0.368192 0.371387 0.377780 0.385126 0.387601 0.396179 0.402109 0.415770 0.427272 0.433415 0.437341 0.452841 0.457928 0.459907 0.474906 0.490684 0.506975 0.510673 0.537398 0.545996 0.552288 0.575089 0.577861 0.592921 0.613512 0.615814 0.627657 0.636035 0.649261 0.651625 0.673603 0.690542 0.709146 0.715343 0.742148 0.746390 0.757001 0.763626 0.777588 0.782665 0.799236 0.805854 0.816608 0.828353 0.846305 0.852705 0.855387 0.876237 0.881018 0.901845 0.911748 0.915861 0.930578 0.944661 0.950053 0.959919 0.970114 0.977549 1.010954 1.016587 1.035410 1.057655 1.062408 1.071188 1.086010 1.107772 1.127827 1.136111 1.140387 1.168210 1.179884 1.202323 1.229436 1.235164 1.252323 1.285243 1.370352 1.388715 1.494861 1.521405 1.588624 1.624408 1.662649 1.689380 1.695997 1.704997 1.746371 1.808808 22.301190 22.405673 22.455868 22.495041 22.545008 22.577887 22.607299 22.609831 22.628581 22.663626 22.683687 31.496824 41.442509 41.460099 41.470821 41.503575 41.514423 41.521559 41.551266 41.567798</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="234">29.115929 29.115820 29.118633 29.117132 29.119397 29.118206 29.118665 29.117584 22.044998 15.956599 15.955498 15.958766 15.959059 15.957458 15.957452 15.957146 15.958252 15.958600 15.954186 15.955212 2.486956 2.502461 2.839114 2.454731 2.429710 2.493334 2.544712 2.647895 2.125999 1.802958 1.747805 1.750087 1.535948 1.723963 1.678617 1.683791 1.894736 1.498728 1.597667 1.686160 1.602281 1.472840 1.515152 1.627334 1.554801 1.612316 1.480535 2.195040 1.754489 1.520908 1.548473 1.620344 1.160975 1.498755 1.384403 1.605497 1.640466 2.255852 1.372940 1.605026 2.144063 1.959486 1.742687 2.098493 2.015106 1.892740 2.385699 2.125890 2.094608 2.245409 2.438513 2.206652 1.996007 2.247051 2.148434 2.137012 2.362590 2.032214 2.141415 2.159160 2.088706 1.726397 1.812219 1.612604 1.774572 1.452262 1.567128 1.684633 2.127430 1.695809 1.439570 1.807273 1.559492 1.880845 1.646701 1.900802 1.707823 1.687039 1.925649 1.294042 1.616458 1.490501 1.718198 1.240221 1.569652 1.817900 1.852804 1.810831 1.728097 1.885365 1.575407 1.916751 2.099628 1.451243 1.599496 1.799187 1.650971 1.595371 1.591830 1.889008 1.630748 1.968121 1.815916 1.771110 2.095249 1.879319 2.484757 1.841526 2.083337 2.067118 2.015711 2.725607 2.149288 2.073597 2.222138 2.282901 1.887980 2.054853 2.084257 2.320248 1.923192 2.062298 3.169829 2.278158 2.401295 2.562013 2.013569 2.065383 2.591827 2.157847 2.524853 2.496277 2.371444 2.439640 2.296301 2.365788 2.374359 2.317682 2.481287 2.784669 2.712487 2.602045 2.630714 2.673905 2.627792 2.695985 2.662601 2.559060 2.564903 2.665287 3.032498 3.024539 3.019796 2.938034 2.858681 2.900008 2.747186 3.031072 2.822089 2.907976 2.897555 3.085524 3.036899 2.855803 2.843229 2.793204 2.747904 2.799649 2.584189 2.812701 2.709894 2.834300 2.738089 2.900761 2.676150 2.936072 2.847128 2.716324 2.993792 3.074752 2.919631 3.101132 3.304886 3.300447 3.655702 3.608186 4.771871 4.601071 4.876506 5.103383 4.952822 4.792866 4.914630 5.352126 57.408769 57.405773 57.416229 57.400333 57.410725 57.400369 57.392855 57.387747 57.394870 57.379329 57.384614 80.073524 105.853418 105.852394 105.849372 105.845239 105.848632 105.847346 105.840850 105.845272</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.079817659586D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8519S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 00:31:28 2017</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.276187 -0.440511 -0.431943 -0.468480 -0.458201 -0.252480 -0.427436 -0.183646 -0.381128 -0.111681 -0.128730 -0.187247 -0.226910 -0.082595 -0.323161 0.240240 -0.410829 0.260625 0.088389 -0.810830 0.275923 0.301898 0.301774 0.265259 0.230521 0.322930 0.267130 0.216284 0.232231 0.385058 0.357256 0.365657 0.257548 0.237722 0.246778 0.352208 0.396562</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="72">-18.75927 -18.75682 -18.72916 -14.02863 -10.06132 -10.00472 -10.00224 -9.98349 -9.97551 -9.95812 -9.95807 -9.95229 -9.95052 -9.93413 -9.90184 -1.03946 -1.00204 -0.95652 -0.95179 -0.94778 -0.94267 -0.93092 -0.91724 -0.85030 -0.75485 -0.74203 -0.69907 -0.67423 -0.65636 -0.63136 -0.59966 -0.57625 -0.54759 -0.53788 -0.51480 -0.50551 -0.48215 -0.47674 -0.46101 -0.45424 -0.44419 -0.43668 -0.42983 -0.42196 -0.41986 -0.41611 -0.41242 -0.39738 -0.39042 -0.38163 -0.36504 -0.36404 -0.35761 -0.35408 -0.34197 -0.33770 -0.33237 -0.32404 -0.31212 -0.30518 -0.30156 -0.29408 -0.28652 -0.27901 -0.25524 -0.25493 -0.23712 -0.23256 -0.22671 -0.22003 -0.21455 -0.20039</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.11087 -0.02347 -0.00073 0.00644 0.01919 0.02894 0.03826 0.06423 0.07805 0.08716 0.08928 0.09482 0.10181 0.10709 0.11497 0.12165 0.12861 0.12975 0.13245 0.13677 0.14384 0.14848 0.15249 0.15576 0.16466 0.16570 0.17117 0.17612 0.18500 0.19866 0.20397 0.20610 0.22239 0.22963 0.23253 0.24769 0.25460 0.26258 0.26710 0.27197 0.27620 0.29507 0.29629 0.30611 0.30787 0.32321 0.33376 0.34256 0.35553 0.36819 0.37139 0.37778 0.38513 0.38760 0.39618 0.40211 0.41577 0.42727 0.43342 0.43734 0.45284 0.45793 0.45991 0.47491 0.49068 0.50698 0.51067 0.53740 0.54600 0.55229 0.57509 0.57786 0.59292 0.61351 0.61581 0.62766 0.63603 0.64926 0.65163 0.67360 0.69054 0.70915 0.71534 0.74215 0.74639 0.75700 0.76363 0.77759 0.78266 0.79924 0.80585 0.81661 0.82835 0.84631 0.85270 0.85539 0.87624 0.88102 0.90185 0.91175 0.91586 0.93058 0.94466 0.95005 0.95992 0.97011 0.97755 1.01095 1.01659 1.03541 1.05765 1.06241 1.07119 1.08601 1.10777 1.12783 1.13611 1.14039 1.16821 1.17988 1.20232 1.22944 1.23516 1.25232 1.28524 1.37035 1.38871 1.49486 1.52141 1.58862 1.62441 1.66265 1.68938 1.69600 1.70500 1.74637 1.80881 22.30119 22.40567 22.45587 22.49504 22.54501 22.57789 22.60730 22.60983 22.62858 22.66363 22.68369 31.49682 41.44251 41.46010 41.47082 41.50358 41.51442 41.52156 41.55127 41.56780</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.289440 -0.433097 -0.460318 -0.488260 -0.485321 -0.265551 -0.402594 -0.226953 -0.380104 -0.097952 -0.125420 -0.163245 -0.180430 -0.063461 -0.332320 0.230173 -0.375663 0.225243 0.103169 -0.773808 0.278036 0.320968 0.267866 0.264825 0.229778 0.332637 0.280647 0.210028 0.231159 0.364103 0.356754 0.373539 0.252523 0.218358 0.252092 0.360891 0.391151</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.21191247e-01 -3.39619218e-01 9.25592684e-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">-1.8331 -0.8632 2.3526</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1049</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.3469 -110.4403 -123.9886</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7594 11.0702 -6.8035</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.2451 3.1516 -10.3967 4.7594 11.0702 -6.8035</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-36.0982 -144.7736 28.8748 -56.2701 4.3957 -7.6052 -25.6489 32.4432 6.0018 -19.4435</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2944.0394 -3890.6674 -675.4223 -40.7126 7.2352 499.9458 84.2906 -96.4213 48.5467 -919.4359 -680.7251 -793.8508 -81.5201 29.8404 41.7047</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">-1084.6036511</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.113E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.426E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.3865216,2.3431417,-7.7296633,3.5385197,8.2304231,-5.0582473</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H17N1O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7211912 -0.3396192 0.9255927</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.05511837"
                        y3="0.98016738"
                        z3="-0.25429156">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000021612 -0.000029562 -0.000003931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021318 0.000003429 0.000044077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000036393 0.000007746 0.000044185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000052793 0.000015353 -0.000027424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000040434 0.000008603 -0.000007900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013847 -0.000003393 -0.000053851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003748 0.000004093 -0.000010234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012207 0.000006655 -0.000004525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000039942 0.000001383 -0.000019812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014205 0.000002975 0.000018455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004106 0.000003532 0.000023364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003923 0.000010252 -0.000096693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000020166 -0.000018162 -0.000074456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013969 -0.000018806 0.000072378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000017084 -0.000000448 -0.000007155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013923 0.000054315 -0.000007603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000046685 -0.000003966 0.000030571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000039271 0.000002388 0.000062062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002740 -0.000004499 0.000000323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007851 -0.000084314 -0.000009140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010640 -0.000006234 -0.000003450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006928 -0.000006220 -0.000013282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002096 -0.000003918 0.000014142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009293 -0.000013247 -0.000012019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000012920 0.000019056 -0.000001239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000018372 -0.000012915 0.000004797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000021282 -0.000004683 0.000011379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006056 0.000007456 0.000002661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001441 0.000005680 0.000000014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008930 -0.000006163 0.000001114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003905 0.000003897 -0.000005824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000013445 -0.000005294 0.000013455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006329 0.000017938 0.000001282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003263 0.000017058 0.000000806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000008362 0.000016354 0.000009878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000020354 0.000011764 0.000005945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000009912 0.000001898 -0.000002350</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.89773943"
                        y3="-1.11389445"
                        z3="-1.85778161"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.03317429"
                        y3="1.76003715"
                        z3="1.80828622"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.24571444"
                        y3="-2.1796959"
                        z3="1.69544514"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.1250986"
                        y3="-3.85090489"
                        z3="0.67299102"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.75260855"
                        y3="-1.82652041"
                        z3="-1.44354076"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.94974251"
                        y3="2.64776941"
                        z3="-0.9254669"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.66498866"
                        y3="4.52837622"
                        z3="-0.45409774"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.35828527"
                        y3="-0.54577443"
                        z3="0.45986004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.05052476"
                        y3="-0.04068735"
                        z3="0.21251535"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.39655708"
                        y3="0.36959085"
                        z3="-0.15929942"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.53090436"
                        y3="-1.34705463"
                        z3="-0.45887825"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7099914"
                        y3="1.80570085"
                        z3="0.34222944"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.71043107"
                        y3="-1.97112966"
                        z3="0.31408645"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.58408339"
                        y3="2.76160665"
                        z3="0.07260067"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.67708289"
                        y3="2.31405867"
                        z3="-0.21241891"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.14059903"
                        y3="-3.31068062"
                        z3="-0.29151175"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.00626527"
                        y3="-1.56138698"
                        z3="-0.22894157"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.77511511"
                        y3="3.28206217"
                        z3="-0.52502015"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.04237195"
                        y3="-2.33565202"
                        z3="0.57963345"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.15622698"
                        y3="-0.12805536"
                        z3="1.31132391"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.52093325"
                        y3="0.30947933"
                        z3="-1.2570006"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.30857195"
                        y3="-2.06107211"
                        z3="-0.48819206"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.65010854"
                        y3="2.15217233"
                        z3="-0.11870263"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.5774749"
                        y3="-1.27560979"
                        z3="0.31153386"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.61188793"
                        y3="-0.31348279"
                        z3="1.4253635"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.76224053"
                        y3="3.8394172"
                        z3="0.09705864"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.26515965"
                        y3="-3.98752321"
                        z3="-0.37537579"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.58726633"
                        y3="-3.15362704"
                        z3="-1.29045772"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.45357465"
                        y3="-0.28818733"
                        z3="-1.87297786"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.22098497"
                        y3="2.01267574"
                        z3="2.31751942"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.88977388"
                        y3="-2.81726758"
                        z3="2.10558084"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.02021331"
                        y3="-2.26109092"
                        z3="0.07324249"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.14721588"
                        y3="-1.97899009"
                        z3="1.6183352"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.76442312"
                        y3="-3.40365703"
                        z3="0.59456356"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.40960014"
                        y3="-4.75633023"
                        z3="0.3984631"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.63597992"
                        y3="3.34095387"
                        z3="-1.126476"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.1195999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,12-13,15-18H,3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,17,18,13,14,16,11,12,10,19,9,5,6,3,4,2,7,8,1/CRV:2.3,4.3,7.3,11.3,14.1,19.1/rA:37OOOOOO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s9s10;s2s10;s3s11;s4s12;s13;s1s15;s5s14;s6s9;s7s8s16;s18;s10;s11;s12;s13;s14;s9;s15;s17;s17;s2;s3;s4;s20;s20;s20;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000196123</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H17NO8)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.05512"
                        y3="0.98017"
                        z3="-0.25429"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.89774"
                        y3="-1.11389"
                        z3="-1.85778"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.03317"
                        y3="1.76004"
                        z3="1.80829"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.24571"
                        y3="-2.1797"
                        z3="1.69545"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.1251"
                        y3="-3.85091"
                        z3="0.67299"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.75261"
                        y3="-1.82652"
                        z3="-1.44354"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.94974"
                        y3="2.64777"
                        z3="-0.92547"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.66499"
                        y3="4.52838"
                        z3="-0.4541"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.35828"
                        y3="-0.54577"
                        z3="0.45986"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.05053"
                        y3="-0.04069"
                        z3="0.21252"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.39656"
                        y3="0.36959"
                        z3="-0.1593"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.5309"
                        y3="-1.34706"
                        z3="-0.45888"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.70999"
                        y3="1.8057"
                        z3="0.34223"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.71043"
                        y3="-1.97113"
                        z3="0.31409"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.58408"
                        y3="2.76161"
                        z3="0.0726"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.67708"
                        y3="2.31406"
                        z3="-0.21242"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.1406"
                        y3="-3.31068"
                        z3="-0.29151"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.00626"
                        y3="-1.56139"
                        z3="-0.22894"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.77512"
                        y3="3.28206"
                        z3="-0.52502"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.04237"
                        y3="-2.33565"
                        z3="0.57963"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.15623"
                        y3="-0.12806"
                        z3="1.31132"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.52093"
                        y3="0.30948"
                        z3="-1.2570"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.30857"
                        y3="-2.06107"
                        z3="-0.48819"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.65011"
                        y3="2.15217"
                        z3="-0.1187"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.57748"
                        y3="-1.27561"
                        z3="0.31153"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.61189"
                        y3="-0.31348"
                        z3="1.42536"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.76224"
                        y3="3.83942"
                        z3="0.09706"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.26516"
                        y3="-3.98752"
                        z3="-0.37538"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.58727"
                        y3="-3.15363"
                        z3="-1.29046"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.45358"
                        y3="-0.28819"
                        z3="-1.87298"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.22098"
                        y3="2.01268"
                        z3="2.31752"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.88977"
                        y3="-2.81727"
                        z3="2.10558"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.02021"
                        y3="-2.26109"
                        z3="0.07324"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.14722"
                        y3="-1.97899"
                        z3="1.61834"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.76442"
                        y3="-3.40366"
                        z3="0.59456"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.4096"
                        y3="-4.75633"
                        z3="0.39846"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.63598"
                        y3="3.34095"
                        z3="-1.12648"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C 11 H 17 N 1 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.1195999999998</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/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,12-13,15-18H,3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,17,18,13,14,16,11,12,10,19,9,5,6,3,4,2,7,8,1/CRV:2.3,4.3,7.3,11.3,14.1,19.1/rA:37OOOOOO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s9s10;s2s10;s3s11;s4s12;s13;s1s15;s5s14;s6s9;s7s8s16;s18;s10;s11;s12;s13;s14;s9;s15;s17;s17;s2;s3;s4;s20;s20;s20;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24589.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=000196123-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000196123</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000185 0.000054 0.036743 0.010731</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">-4.704377e-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">1708.1687355551</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.055118"
                                 y3="0.980167"
                                 z3="-0.254292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.897739"
                                 y3="-1.113894"
                                 z3="-1.857782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.033174"
                                 y3="1.760037"
                                 z3="1.808286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.245714"
                                 y3="-2.179696"
                                 z3="1.695445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.125099"
                                 y3="-3.850905"
                                 z3="0.672991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.752609"
                                 y3="-1.82652"
                                 z3="-1.443541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.949743"
                                 y3="2.647769"
                                 z3="-0.925467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.664989"
                                 y3="4.528376"
                                 z3="-0.454098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.358285"
                                 y3="-0.545774"
                                 z3="0.45986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.050525"
                                 y3="-0.040687"
                                 z3="0.212515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.396557"
                                 y3="0.369591"
                                 z3="-0.159299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.530904"
                                 y3="-1.347055"
                                 z3="-0.458878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.709991"
                                 y3="1.805701"
                                 z3="0.342229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.710431"
                                 y3="-1.97113"
                                 z3="0.314086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.584083"
                                 y3="2.761607"
                                 z3="0.072601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.677083"
                                 y3="2.314059"
                                 z3="-0.212419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.140599"
                                 y3="-3.310681"
                                 z3="-0.291512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.006265"
                                 y3="-1.561387"
                                 z3="-0.228942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.775115"
                                 y3="3.282062"
                                 z3="-0.52502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.042372"
                                 y3="-2.335652"
                                 z3="0.579633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.156227"
                                 y3="-0.128055"
                                 z3="1.311324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.520933"
                                 y3="0.309479"
                                 z3="-1.257001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.308572"
                                 y3="-2.061072"
                                 z3="-0.488192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.650109"
                                 y3="2.152172"
                                 z3="-0.118703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.577475"
                                 y3="-1.27561"
                                 z3="0.311534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.611888"
                                 y3="-0.313483"
                                 z3="1.425364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.762241"
                                 y3="3.839417"
                                 z3="0.097059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.26516"
                                 y3="-3.987523"
                                 z3="-0.375376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.587266"
                                 y3="-3.153627"
                                 z3="-1.290458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.453575"
                                 y3="-0.288187"
                                 z3="-1.872978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.220985"
                                 y3="2.012676"
                                 z3="2.317519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.889774"
                                 y3="-2.817268"
                                 z3="2.105581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.020213"
                                 y3="-2.261091"
                                 z3="0.073242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.147216"
                                 y3="-1.97899"
                                 z3="1.618335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.764423"
                                 y3="-3.403657"
                                 z3="0.594564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.4096"
                                 y3="-4.75633"
                                 z3="0.398463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.63598"
                                 y3="3.340954"
                                 z3="-1.126476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 17 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.1195999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,12-13,15-18H,3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,17,18,13,14,16,11,12,10,19,9,5,6,3,4,2,7,8,1/CRV:2.3,4.3,7.3,11.3,14.1,19.1/rA:37OOOOOO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s9s10;s2s10;s3s11;s4s12;s13;s1s15;s5s14;s6s9;s7s8s16;s18;s10;s11;s12;s13;s14;s9;s15;s17;s17;s2;s3;s4;s20;s20;s20;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.642166 0.000000 3.794730 5.503616 0.000000 3.717867 3.725915 5.126923 0.000000 5.337034 4.342485 7.705799 2.714855 0.000000 4.877560 3.742255 4.894421 5.095542 6.566985 0.000000 2.611700 4.385207 5.752472 5.751288 6.694668 7.266669 0.000000 3.605780 5.864658 5.143782 7.056526 8.579895 7.802491 2.325826 0.000000 3.806551 4.036820 2.690858 4.145501 6.405998 2.327818 6.347677 6.539805 0.000000 1.506406 2.481063 3.182906 2.864074 4.917602 3.713392 4.114397 4.891544 2.473592 0.000000 2.528347 3.217043 2.491990 4.113458 6.241047 2.882891 4.966632 5.172568 1.464982 1.549393 0.000000 2.394289 1.464877 4.622613 2.417716 3.778920 3.461344 4.693304 5.983883 3.135848 1.545358 2.598409 0.000000 2.946722 4.490472 1.501951 5.143032 7.448805 4.179600 4.901964 4.408808 2.442039 2.554484 1.553120 3.950095 0.000000 3.076141 2.472313 5.492615 1.472282 2.379843 4.798843 4.940305 6.544903 4.313623 2.547982 3.918730 1.542150 5.095540 0.000000 2.442820 4.576208 2.472976 5.513461 7.605512 5.296423 3.673830 2.908128 3.773133 2.876657 2.536855 4.290311 1.501374 5.265160 0.000000 1.387059 3.808775 3.425738 4.914989 6.692049 5.515691 2.405158 2.436712 4.224223 2.473454 2.843195 3.672311 2.502835 4.439354 1.368238 0.000000 4.426176 2.970484 6.895050 2.455187 1.480320 5.241506 6.046465 7.855155 5.333782 3.913478 5.106207 2.544594 6.434752 1.531728 6.665520 5.812558 0.000000 4.791135 4.253777 4.016100 4.707961 6.606739 1.268813 7.326402 7.678315 1.387731 3.442583 2.514893 3.551109 3.652923 4.765500 4.964491 5.346626 5.436373 0.000000 2.427017 4.676588 4.718468 5.919589 7.357779 6.887785 1.393713 1.253178 5.719031 3.815603 4.321544 4.793867 3.883005 5.320179 2.488743 1.496804 6.606994 6.812360 0.000000 6.137955 5.642551 4.724525 5.406775 7.326483 2.452741 8.717195 8.986515 2.460520 4.706745 3.855476 4.792774 4.758904 5.770454 6.180525 6.672362 6.319708 1.525384 8.162238 0.000000 2.118328 3.400728 2.933486 2.354519 4.804298 4.351482 4.529036 5.203405 2.687425 1.107333 2.195796 2.181733 2.856804 2.609015 3.229960 2.925236 4.078716 3.798449 4.197839 4.799697 0.000000 2.844519 2.870000 3.429649 4.750502 6.528344 2.472714 5.056131 5.347321 2.092899 2.179810 1.106360 2.755202 2.198172 4.255726 2.942526 3.152898 5.238754 2.600626 4.498442 4.089939 3.098483 0.000000 3.341182 2.056237 4.780056 2.682936 4.042517 2.634582 5.742910 6.878730 2.719605 2.168386 2.683282 1.102452 4.195892 2.174422 4.862985 4.493255 2.756564 2.755802 5.735171 3.893187 2.681576 2.771353 0.000000 3.888533 5.126286 2.060986 6.101938 8.367601 4.194722 5.679333 4.937500 2.774673 3.494533 2.179595 4.741218 1.102870 6.016912 2.162515 3.332446 7.267978 3.732227 4.585232 4.750435 3.888436 2.442597 4.834330 0.000000 2.779615 2.748381 5.719572 2.122774 2.657572 5.638580 4.130576 5.924954 4.991632 2.814306 4.326812 2.187942 5.279942 1.111539 5.133387 4.095331 2.167035 5.617111 4.702763 6.709541 2.859878 4.665807 3.096091 6.265974 0.000000 4.235765 4.872082 2.186555 4.293808 6.781773 3.246490 6.725114 6.728124 1.024925 2.938344 2.110634 3.807332 2.545101 4.760796 3.924046 4.517039 5.875116 2.109390 5.998144 2.617387 2.776662 2.961984 3.467135 2.909477 5.394052 0.000000 3.406105 5.577834 2.977816 6.543427 8.636212 6.199827 4.030435 2.582612 4.680692 3.965996 3.536632 5.374084 2.257064 6.318518 1.092709 2.119940 7.726666 5.857525 2.671292 7.008824 4.249571 3.856106 5.946773 2.541140 6.112545 4.736261 0.000000 4.973603 3.254269 6.977237 2.748985 2.139418 4.685443 6.867861 8.525643 5.066814 4.171147 5.110369 2.741929 6.551941 2.177031 7.012214 6.331060 1.109748 4.914535 7.288986 5.640090 4.355477 5.196518 2.490095 7.286362 3.090063 5.636731 8.099046 0.000000 4.528727 2.708665 7.422585 3.415248 2.151881 5.504445 5.824157 7.782240 5.858582 4.287701 5.437226 2.860743 6.762176 2.177545 6.848750 5.891227 1.105473 5.911822 6.531736 6.936744 4.672612 5.373223 3.197372 7.546828 2.468486 6.517155 7.876996 1.811276 0.000000 2.094668 0.995478 5.468487 4.044089 4.687100 4.499208 3.428722 5.025654 4.476467 2.525685 3.390077 1.993038 4.393138 2.771556 4.151936 3.183093 3.479728 4.920779 3.829759 6.357110 3.442170 3.095857 2.857607 5.086556 2.647687 5.235235 5.082126 3.995422 3.136133 0.000000 3.586214 5.630059 0.991361 4.903831 7.481611 5.588459 5.321210 4.726463 3.360062 3.203760 2.977445 4.697370 2.045418 5.336446 2.450755 3.177118 6.815088 4.737680 4.320646 5.467031 2.737128 3.970899 5.029904 2.827902 5.409723 2.853343 2.911678 7.031002 7.362809 5.477911 0.000000 4.548204 4.426496 6.035696 0.994748 2.155632 5.927020 6.338566 7.782093 5.090588 3.830919 5.107418 3.253383 6.118788 1.989364 6.432482 5.759710 2.460168 5.567624 6.643420 6.144170 3.296649 5.719828 3.483133 7.088957 2.463381 5.195825 7.441693 2.813323 3.483204 4.734496 5.748921 0.000000 6.893669 6.329855 5.301156 6.473022 8.320656 2.762519 9.413529 9.542897 3.190242 5.537326 4.483910 5.650975 5.250592 6.741191 6.701250 7.312509 7.246510 2.153343 8.789821 1.103705 5.733953 4.541182 4.749187 5.013095 7.665039 3.379562 7.439563 6.533585 7.780105 7.042021 6.142963 7.224102 0.000000 6.271174 6.187354 4.299486 5.397214 7.568640 3.367976 8.845601 8.967860 2.568355 4.832637 4.030129 5.157418 4.678931 6.001096 6.128497 6.712361 6.705038 2.211016 8.206500 1.103223 4.694661 4.516858 4.379427 4.724948 6.886504 2.273408 6.901174 6.107610 7.429273 6.812998 4.998508 6.114357 1.796947 0.000000 6.570118 5.743933 5.579792 5.273660 6.904469 2.768574 9.165712 9.669300 3.187925 5.099937 4.518019 4.877416 5.605513 5.666112 6.956830 7.284948 5.971856 2.155673 8.754358 1.103682 5.158954 4.716876 3.862357 5.711189 6.695398 3.401138 7.856381 5.155423 6.630217 6.559148 6.226902 5.881919 1.776019 1.795637 0.000000 6.235148 4.966631 8.606650 3.606052 0.987978 7.067502 7.535578 9.485583 7.141502 5.792689 7.048781 4.543686 8.323078 3.263684 8.519100 7.604619 2.043607 7.194763 8.254702 7.837371 5.730504 7.260381 4.677112 9.204072 3.579860 7.553260 9.559392 2.405933 2.469280 5.380500 8.422858 2.997346 8.797371 8.142922 7.303067 0.000000 3.604840 5.280004 6.576582 6.644862 7.431145 8.222979 0.995907 2.397263 7.318082 5.107238 5.923754 5.662562 5.752695 5.831054 4.425196 3.262681 6.868594 8.304091 1.956537 9.700090 5.485032 5.983363 6.719284 6.476397 4.949845 7.674806 4.592369 7.738961 6.580750 4.300095 6.100454 7.170713 10.380362 9.819060 10.159612 8.242736 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H17NO8</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.316183"
                                 y3="0.692027"
                                 z3="-0.100429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.611522"
                                 y3="1.259929"
                                 z3="-1.815795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.031855"
                                 y3="-2.627009"
                                 z3="1.717025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.794898"
                                 y3="1.65018"
                                 z3="1.695581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.78304"
                                 y3="3.999503"
                                 z3="0.760329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.360075"
                                 y3="-2.048291"
                                 z3="-1.763673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.498116"
                                 y3="2.066056"
                                 z3="-0.515382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.896136"
                                 y3="0.262692"
                                 z3="-0.064956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.164809"
                                 y3="-2.175984"
                                 z3="0.229759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.020409"
                                 y3="-0.004839"
                                 z3="0.223003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.029239"
                                 y3="-1.478828"
                                 z3="-0.254385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.042258"
                                 y3="0.878657"
                                 z3="-0.46859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.275932"
                                 y3="-2.228488"
                                 z3="0.289627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.361178"
                                 y3="2.130777"
                                 z3="0.373262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.529455"
                                 y3="-1.410903"
                                 z3="0.169805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.480878"
                                 y3="-0.057415"
                                 z3="-0.024585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.474702"
                                 y3="2.971297"
                                 z3="-0.259019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.268662"
                                 y3="-2.452576"
                                 z3="-0.564471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.741235"
                                 y3="0.733084"
                                 z3="-0.189013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.362983"
                                 y3="-3.274859"
                                 z3="0.108663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.114526"
                                 y3="0.044005"
                                 z3="1.320999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.017803"
                                 y3="-1.502948"
                                 z3="-1.360423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.961051"
                                 y3="0.285651"
                                 z3="-0.608458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.374334"
                                 y3="-3.193753"
                                 z3="-0.234686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.449878"
                                 y3="2.757692"
                                 z3="0.482938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.086317"
                                 y3="-2.553196"
                                 z3="1.179507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.507397"
                                 y3="-1.894269"
                                 z3="0.233052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.364126"
                                 y3="2.337049"
                                 z3="-0.454454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.123691"
                                 y3="3.42264"
                                 z3="-1.205143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.336794"
                                 y3="1.552986"
                                 z3="-1.739691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.466272"
                                 y3="-1.96046"
                                 z3="2.308455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.251891"
                                 y3="2.420513"
                                 z3="2.128326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.53186"
                                 y3="-4.194341"
                                 z3="-0.478022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.128777"
                                 y3="-3.55115"
                                 z3="1.150735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.306132"
                                 y3="-2.701827"
                                 z3="0.093947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.547457"
                                 y3="4.552165"
                                 z3="0.466505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.370547"
                                 y3="2.534992"
                                 z3="-0.619279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 17 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.1195999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,12-13,15-18H,3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,17,18,13,14,16,11,12,10,19,9,5,6,3,4,2,7,8,1/CRV:2.3,4.3,7.3,11.3,14.1,19.1/rA:37OOOOOO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s9s10;s2s10;s3s11;s4s12;s13;s1s15;s5s14;s6s9;s7s8s16;s18;s10;s11;s12;s13;s14;s9;s15;s17;s17;s2;s3;s4;s20;s20;s20;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3363698 0.2635146 0.1724443</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= 11935 NPrTT= 61197 LenC2= 10514 LenP2D= 33463.</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= 234 RedAO= T EigKep= 1.22D-03 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37.</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">-1084.15168276281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.17878239675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027099633935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.05271675188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.126065644873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.83384119542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.218875556456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.83379743564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043759780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.12325578387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.710541651767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.76257575081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.360680033064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1077.94358590874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.818989842072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.19232147877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.248735570035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.09308715645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.099234322321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.52223037718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.429143220729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.59337889970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071148522525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.59858745747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005208557769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60319712722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004609669743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60360387963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000406752409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60363445092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030571292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60363776212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003311207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60363820722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000445094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60363827320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60363829469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60363829550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60363829582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.60363829586</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">-1084.60363829586</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">-1084.60363830</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.079817697218e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.960487683951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.087897612882e+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=384676168.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186088 IEndB=      186088 NGot=   939524096 MDV=   561336749</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561336749 LenY=   561281552</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=  27495 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523488 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=384501044.</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= 27495 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 2.86D+02 9.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.45D+02 3.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.82D-01 8.64D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.32D-04 2.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 5.73D-08 2.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 3.92D-12 2.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.04D-15 3.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 541 with 114 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 156.03 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">181.582 9.748 167.306 1.761 -10.823 119.202</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">274.175 7.052 297.897 11.918 -36.628 231.627</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">PT3283.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 00:52:07 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.83024 -18.82363 -18.78701 -18.78554 -18.77683 -18.75927 -18.75683 -18.72917 -14.02864 -10.06132 -10.00471 -10.00225 -9.98349 -9.97552 -9.95811 -9.95808 -9.95230 -9.95053 -9.93412 -9.90185 -1.03946 -1.00205 -0.95652 -0.95179 -0.94778 -0.94268 -0.93092 -0.91724 -0.85031 -0.75484 -0.74202 -0.69908 -0.67423 -0.65636 -0.63136 -0.59966 -0.57625 -0.54759 -0.53789 -0.51479 -0.50551 -0.48215 -0.47675 -0.46101 -0.45424 -0.44419 -0.43667 -0.42983 -0.42196 -0.41985 -0.41611 -0.41242 -0.39738 -0.39042 -0.38163 -0.36504 -0.36404 -0.35761 -0.35408 -0.34198 -0.33771 -0.33237 -0.32405 -0.31212 -0.30519 -0.30157 -0.29407 -0.28653 -0.27901 -0.25524 -0.25493 -0.23712 -0.23256 -0.22671 -0.22003 -0.21456 -0.20040</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.11087 -0.02347 -0.00073 0.00643 0.01918 0.02893 0.03825 0.06423 0.07805 0.08717 0.08928 0.09482 0.10181 0.10708 0.11496 0.12163 0.12860 0.12975 0.13244 0.13676 0.14383 0.14849 0.15249 0.15575 0.16465 0.16565 0.17116 0.17611 0.18498 0.19863 0.20395 0.20608 0.22237 0.22964 0.23253 0.24767 0.25462 0.26257 0.26711 0.27192 0.27619 0.29505 0.29629 0.30607 0.30786 0.32318 0.33373 0.34251 0.35545 0.36819 0.37139 0.37776 0.38511 0.38755 0.39617 0.40211 0.41576 0.42726 0.43342 0.43731 0.45283 0.45793 0.45990 0.47491 0.49069 0.50698 0.51067 0.53739 0.54599 0.55231 0.57508 0.57785 0.59292 0.61351 0.61582 0.62765 0.63604 0.64925 0.65163 0.67360 0.69054 0.70913 0.71535 0.74215 0.74638 0.75700 0.76365 0.77759 0.78266 0.79923 0.80585 0.81660 0.82834 0.84631 0.85270 0.85537 0.87623 0.88102 0.90183 0.91171 0.91587 0.93055 0.94466 0.95005 0.95992 0.97011 0.97753 1.01096 1.01656 1.03541 1.05764 1.06240 1.07117 1.08601 1.10776 1.12782 1.13609 1.14038 1.16822 1.17988 1.20231 1.22944 1.23517 1.25231 1.28519 1.37034 1.38869 1.49486 1.52140 1.58862 1.62440 1.66266 1.68939 1.69601 1.70499 1.74638 1.80878 22.30120 22.40566 22.45587 22.49505 22.54501 22.57789 22.60730 22.60983 22.62858 22.66363 22.68369 31.49681 41.44251 41.46010 41.47082 41.50357 41.51442 41.52156 41.55125 41.56778</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.289300 -0.433181 -0.460323 -0.488264 -0.485316 -0.265502 -0.402598 -0.226960 -0.379978 -0.098414 -0.125498 -0.162732 -0.180390 -0.063709 -0.332333 0.230167 -0.375695 0.225162 0.103144 -0.773867 0.278135 0.321094 0.267779 0.264834 0.229806 0.332623 0.280650 0.210051 0.231175 0.364106 0.356743 0.373550 0.252537 0.218369 0.252104 0.360887 0.391142</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O O O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.289300 -0.069075 -0.103579 -0.114714 -0.124429 -0.265502 -0.011456 -0.226960 -0.047355 0.179721 0.195596 0.105047 0.084444 0.166097 -0.051683 0.230167 0.065531 0.225162 0.103144 -0.050857</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.88812987e-01 7.21798550e-01 9.67532785e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.81581820e+02 9.74794788e+00 1.67305761e+02 1.76118978e+00 -1.08230235e+01 1.19201830e+02</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">-2.4107 -0.0008 -0.0005 -0.0004 5.8716 7.2578 25.9216 31.8784 45.7206</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">25.8511 31.8607 45.7068 50.5964 60.8459 67.2533 73.6451 86.2353 95.0977 99.9282 123.6047 154.2977 156.8830 198.1100 225.8730 232.6693 252.4414 258.9780 274.3791 284.6117 295.6656 344.2200 378.1898 402.0594 416.6753 435.9636 467.9587 481.4648 499.5672 502.9366 525.8684 541.6230 569.0565 590.2334 605.1632 618.6475 629.1021 682.1760 692.0341 711.4355 733.4912 798.5088 852.1601 856.3885 877.3141 884.7396 921.1958 939.8077 968.8602 982.6388 993.5210 1009.3653 1035.0337 1041.1022 1044.0134 1058.2474 1072.6962 1073.0965 1122.6348 1127.7027 1150.6023 1170.1607 1185.9611 1193.4354 1220.2226 1239.1412 1257.0305 1264.8535 1286.6885 1294.1915 1306.2077 1319.6746 1325.5370 1331.5260 1343.8628 1359.5983 1373.3969 1377.7841 1387.0778 1391.7081 1413.3752 1450.5549 1463.0351 1464.7458 1478.0517 1614.4189 1633.7650 1637.6561 2964.7352 2974.9295 2998.5954 3017.4724 3036.1479 3055.0956 3057.6634 3077.7023 3098.2315 3103.8696 3181.4151 3494.4719 3508.3927 3508.8159 3518.3924 3557.9991 3600.7541</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">6.7464 6.3178 7.5756 5.7963 4.5936 3.1313 3.0348 1.4461 3.5950 5.7006 5.8199 6.7204 6.3676 5.8176 4.7517 4.9767 1.1537 2.7071 4.3754 5.2392 1.7425 4.8841 4.5014 3.7048 2.6784 6.8028 1.2566 4.6021 1.4533 2.1608 3.8888 3.6835 3.3829 3.5576 3.9625 4.1717 1.3873 4.5727 2.3304 1.4892 5.8358 4.2647 1.6245 2.6569 4.2087 5.7780 4.7633 4.3262 6.2014 1.9547 2.4982 4.3733 2.8987 1.6714 1.9849 2.0490 2.1443 2.5912 2.7774 2.5561 2.1336 1.1592 1.2516 1.3087 1.2726 1.4105 1.3585 1.3522 1.3521 1.5575 1.7624 1.3125 1.3344 1.3074 1.4411 1.2878 1.3918 2.6046 1.2327 1.4020 1.7089 1.0458 1.0858 1.1636 1.7960 6.8554 8.4680 9.0641 1.0770 1.0664 1.0357 1.0847 1.0845 1.1038 1.0864 1.0859 1.0978 1.1013 1.0923 1.0647 1.0773 1.0650 1.0642 1.0667 1.0669</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0027 0.0038 0.0093 0.0087 0.0100 0.0083 0.0097 0.0063 0.0192 0.0335 0.0524 0.0943 0.0923 0.1345 0.1428 0.1587 0.0433 0.1070 0.1941 0.2500 0.0897 0.3410 0.3793 0.3529 0.2740 0.7618 0.1621 0.6285 0.2137 0.3220 0.6336 0.6367 0.6454 0.7302 0.8550 0.9407 0.3235 1.2538 0.6576 0.4441 1.8499 1.6021 0.6951 1.1481 1.9086 2.6648 2.3816 2.2513 3.4298 1.1121 1.4529 2.6252 1.8296 1.0673 1.2747 1.3520 1.4537 1.7580 2.0624 1.9152 1.6642 0.9352 1.0372 1.0982 1.1164 1.2760 1.2647 1.2746 1.3189 1.5370 1.7716 1.3468 1.3814 1.3658 1.5334 1.4025 1.5467 2.9131 1.3974 1.5999 2.0113 1.2965 1.3694 1.4708 2.3118 10.5273 13.3171 14.3225 5.5774 5.5605 5.4867 5.8189 5.8902 6.0701 5.9846 6.0605 6.2088 6.2509 6.5136 7.6605 7.8126 7.7253 7.7617 7.9560 8.1500</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.5427 0.4839 0.9438 3.3421 8.0256 0.7702 2.6526 0.4720 3.5268 2.7324 3.7323 10.1954 12.8794 2.9875 0.9953 26.6944 139.1815 41.9133 6.3875 8.4090 43.0654 5.1230 16.3064 18.2884 23.0596 5.0432 128.1378 10.7352 106.8122 59.4950 6.5434 20.9747 87.7755 1.4757 2.7256 33.4709 128.8822 32.1724 61.6564 50.8194 29.5596 26.5316 33.5496 6.9188 90.7314 38.6318 5.0723 97.8963 28.7355 13.0794 20.8892 137.6497 121.2650 4.6802 8.2573 72.7389 55.6064 31.3064 118.5488 22.1450 80.3840 13.3452 50.7632 10.7431 6.5543 6.2256 53.2233 33.3667 23.3245 55.9528 53.1738 15.3348 24.7970 15.2369 100.4368 65.8802 10.2612 83.6350 71.9035 4.9110 3.6360 15.4634 3.2180 124.4816 236.2074 180.7884 131.8059 117.1662 11.9727 56.4898 10.0478 5.6613 5.5755 31.9749 16.6989 13.4120 7.9599 19.3597 0.9207 25.1924 59.0762 30.2830 50.4167 10.2219 8.2127</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
