<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230397</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-0.98019"
                        y3="1.50924"
                        z3="-0.88043"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0536"
                        y3="-1.74783"
                        z3="-1.19921"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2338"
                        y3="-1.07937"
                        z3="1.2733"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.8152"
                        y3="2.84317"
                        z3="-0.88037"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.52054"
                        y3="-0.86053"
                        z3="0.37085"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.61135"
                        y3="-1.79391"
                        z3="0.08291"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.20534"
                        y3="0.43765"
                        z3="0.29127"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3236"
                        y3="0.10291"
                        z3="-0.64456"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00282"
                        y3="-0.63385"
                        z3="-0.31937"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.11618"
                        y3="0.38499"
                        z3="-0.69319"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.32378"
                        y3="0.13295"
                        z3="0.53176"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.38947"
                        y3="1.72543"
                        z3="-0.81907"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.78508"
                        y3="0.32546"
                        z3="0.06016"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.93672"
                        y3="-0.72505"
                        z3="0.57755"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.08121"
                        y3="-0.53919"
                        z3="1.52438"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.76327"
                        y3="-0.26474"
                        z3="-1.59901"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.05366"
                        y3="-0.98497"
                        z3="0.73635"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.52344"
                        y3="0.09901"
                        z3="-1.70956"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.02002"
                        y3="0.91058"
                        z3="1.27274"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.47031"
                        y3="1.35523"
                        z3="0.64223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.25816"
                        y3="1.20244"
                        z3="0.53395"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.88825"
                        y3="0.41114"
                        z3="-1.03842"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.87607"
                        y3="-2.28531"
                        z3="-0.98489"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.61305"
                        y3="-1.83383"
                        z3="0.74159"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.58302"
                        y3="-0.96808"
                        z3="1.35105"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.57188"
                        y3="-1.51026"
                        z3="1.71631"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.8542"
                        y3="0.13291"
                        z3="1.12527"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.76503"
                        y3="-0.14526"
                        z3="2.50072"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C8H13NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.0886999999999</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/C8H13NO6/c1-3(11)9-5-6(13)7(4(12)2-10)15-8(5)14/h4-7,9-10,12-13H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,10,9,8,12,7,5,6,3,2,4,1/CRV:3.3,8.3,11.1,14.1/rA:28OOOO1OO1NCCCCC3CC3CHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s9;s3s8;s1s4s10;s5s11;s6s7;s14;s8;s9;s10;s11;s7;s13;s13;s2;s3;s5;s15;s15;s15;/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-19018.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=000230397.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230397</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 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="28">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 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="28">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">8 12 9 23 11 24 12 13 25 14 10 14 20 9 11 16 10 17 12 18 13 19 21 22 15 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4667 1.388 1.4206 1.0056 1.424 0.9979 1.1976 1.4297 0.9881 1.2219 1.4691 1.4031 1.0175 1.5469 1.5443 1.1133 1.5588 1.114 1.53 1.1317 1.5475 1.1163 1.1033 1.1067 1.497 1.1048 1.0993 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">8 9 11 13 10 10 14 1 1 1 9 9 11 2 2 2 8 8 10 7 7 7 9 9 12 3 3 3 8 8 13 1 1 4 5 5 5 11 11 21 6 6 7 14 14 14 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">12 23 24 25 14 20 20 9 11 16 11 16 16 8 10 17 10 17 17 9 12 18 12 18 18 8 13 19 13 19 19 4 10 10 11 21 22 21 22 22 7 15 15 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">111.9179 108.6382 110.0103 109.7802 119.5691 117.1635 122.7617 106.8917 104.802 105.7371 113.7098 111.1074 113.8075 106.0922 109.6015 109.7404 104.5488 113.1174 113.3819 113.262 112.0791 110.1272 104.5599 107.9715 108.5687 109.8264 108.9216 103.3102 112.4485 110.0553 111.8753 119.5968 109.6269 130.7715 108.4415 110.2111 103.414 111.8938 113.5872 108.9497 120.2301 124.6281 115.131 109.8956 112.5731 112.7286 106.7471 106.7643 107.7943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">12 12 12 8 8 23 23 23 24 24 24 25 25 25 14 14 14 20 20 20 10 10 20 20 1 1 1 11 11 11 16 16 16 1 1 1 9 9 9 16 16 16 2 2 2 8 8 8 17 17 17 7 7 9 9 18 18 3 3 3 8 8 8 19 19 19 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 2 2 2 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">8 8 8 12 12 9 9 9 11 11 11 13 13 13 10 10 10 10 10 10 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">9 11 16 4 10 8 10 17 8 13 19 11 21 22 9 12 18 9 12 18 6 15 6 15 2 10 17 2 10 17 2 10 17 3 13 19 3 13 19 3 13 19 7 12 18 7 12 18 7 12 18 1 4 1 4 1 4 5 21 22 5 21 22 5 21 22 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">3.4317 124.4226 -115.0306 -173.7914 6.9205 -176.8721 70.7778 -54.3474 -70.8145 52.7376 171.8053 65.9921 -56.8024 -173.1331 59.0261 177.0387 -61.9871 -128.9037 -10.8911 110.0831 -5.0988 176.0437 -176.7058 4.4366 -127.7144 -11.8912 111.9292 117.1366 -127.0403 -3.2198 -12.8129 103.0102 -133.1694 -151.409 87.1291 -38.3208 -35.0309 -156.4928 78.0573 93.5533 -27.9086 -153.3585 -108.9596 128.7388 13.2628 137.6869 15.3852 -100.0908 14.0366 -108.265 136.259 -137.213 43.6044 -14.1413 166.6761 100.917 -78.2656 -7.608 114.1612 -121.9659 114.3687 -123.8621 0.0108 -121.1793 0.5899 124.4628 -0.8166 118.0198 -119.7748 177.9838 -63.1798 59.0257</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">159</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6169 LenP2D= 20658.</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= 176 RedAO= T EigKep= 2.08D-03 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 27 out of a maximum of 159</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00041 0.00281 0.00419 0.00529 0.00713 0.00772 0.01166 0.01197 0.01578 0.01911 0.02252 0.03076 0.03737 0.04057 0.04410 0.04499 0.04855 0.05166 0.05242 0.05564 0.05661 0.05909 0.06133 0.06456 0.07204 0.07655 0.07697 0.08137 0.08359 0.11537 0.12474 0.13681 0.15046 0.15348 0.15605 0.15888 0.16260 0.16382 0.16486 0.17135 0.18253 0.19313 0.20838 0.21211 0.22074 0.23402 0.24519 0.24642 0.25460 0.25602 0.27140 0.28346 0.30418 0.30977 0.31342 0.32031 0.32278 0.32341 0.32792 0.32991 0.33236 0.33381 0.33717 0.33766 0.34091 0.34962 0.39093 0.41524 0.42550 0.44283 0.44687 0.45490 0.46961 0.49363 0.49758 0.75716 0.84378 0.99908</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.65073858D-07.</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">0.00186274 0.00000184 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000110 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="149">2.85809 2.64488 2.73313 1.92110 2.78889 1.89560 2.34520 2.76306 1.88185 2.42021 2.76510 2.59940 1.93867 2.92030 2.89385 2.09019 2.92147 2.10372 2.92058 2.10171 2.90854 2.09856 2.09602 2.08278 2.86735 2.08380 2.08606 2.08353 1.89321 1.84046 1.92810 1.83574 2.13380 2.02880 2.11533 1.80436 1.93653 1.88598 1.98415 1.92826 1.91965 1.89648 2.03049 1.94385 1.76128 1.92246 1.89995 2.05643 1.91421 1.93427 1.77393 1.87081 1.90436 1.88090 1.84310 1.93269 1.97217 1.90911 1.92474 2.16803 1.90358 2.21075 1.91608 1.94094 1.86458 1.89883 1.93299 1.91059 2.12390 2.11901 2.04028 1.90512 1.90366 1.97745 1.86942 1.90550 1.89965 0.42741 2.56063 -1.61674 -3.09725 0.00318 2.87726 0.90563 -1.28523 0.45584 2.56814 -1.63159 0.87211 -1.23019 2.96908 0.91709 2.93347 -1.24602 -2.33334 -0.31696 1.78674 -0.09752 3.04408 -3.12497 0.01663 -2.81549 -0.67183 1.33396 1.36662 -2.77291 -0.76712 -0.80131 1.34235 -2.93505 -3.05227 1.20139 -0.94994 -1.02743 -3.05695 1.07490 1.14514 -0.88438 -3.03572 -1.48435 2.70740 0.71017 2.75110 0.65967 -1.33757 0.72851 -1.36291 2.92304 -2.61850 0.48066 -0.42926 2.66991 1.54294 -1.64108 -0.93029 1.19734 -2.98514 1.12154 -3.03401 -0.93331 -3.01899 -0.89135 1.20934 -0.92599 1.11116 -3.05327 2.21560 -2.03043 0.08832</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">0.00006 0.00002 0.00005 -0.00006 -0.00002 0.00006 0.00007 0.00007 -0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00004 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00005 0.00001 -0.00003 -0.00004 0.00003 0.00005 -0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00007 0.00003 0.00011 -0.00008 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00004 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00003 0.00002 0.00000 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="149">0.00006 -0.00003 -0.00002 0.00005 -0.00005 -0.00004 -0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00004 0.00002 0.00000 -0.00005 0.00000 0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00003 0.00004 -0.00010 0.00000 0.00003 -0.00005 0.00002 0.00004 -0.00010 0.00004 0.00005 -0.00008 0.00004 0.00007 -0.00004 0.00004 -0.00001 -0.00005 -0.00002 0.00005 -0.00004 0.00001 0.00008 -0.00003 -0.00006 -0.00009 0.00006 -0.00007 -0.00002 0.00007 0.00004 0.00002 -0.00002 -0.00001 -0.00008 0.00000 0.00006 0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00005 -0.00008 0.00003 0.00000 0.00008 -0.00007 0.00006 -0.00015 -0.00011 -0.00010 0.00037 0.00009 -0.00019 -0.00020 -0.00018 -0.00066 -0.00070 -0.00065 0.00030 0.00030 0.00027 0.00018 0.00027 0.00017 0.00016 0.00025 0.00015 0.00009 0.00057 0.00012 0.00059 0.00019 0.00017 0.00013 0.00025 0.00023 0.00019 0.00022 0.00021 0.00016 0.00005 0.00005 -0.00004 0.00008 0.00007 -0.00002 0.00004 0.00004 -0.00005 0.00000 -0.00003 0.00002 -0.00007 -0.00009 -0.00005 0.00000 -0.00002 0.00002 -0.00008 -0.00036 0.00000 -0.00028 -0.00002 -0.00030 -0.00008 -0.00010 -0.00009 -0.00016 -0.00018 -0.00017 -0.00006 -0.00008 -0.00007 -0.00155 -0.00149 -0.00140 -0.00203 -0.00197 -0.00188</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">0.00016 0.00007 0.00021 -0.00012 -0.00014 0.00008 -0.00001 0.00014 -0.00006 -0.00003 -0.00002 0.00008 -0.00002 0.00007 0.00013 0.00001 -0.00004 -0.00003 0.00011 -0.00007 0.00005 0.00001 -0.00002 -0.00001 0.00007 0.00008 0.00011 -0.00015 0.00014 -0.00041 -0.00010 0.00024 0.00035 -0.00001 -0.00017 0.00012 -0.00009 -0.00013 0.00011 0.00012 -0.00013 0.00006 -0.00025 0.00000 0.00033 0.00009 -0.00018 -0.00028 0.00005 0.00004 0.00012 0.00020 -0.00013 0.00010 0.00030 -0.00001 -0.00019 -0.00002 -0.00016 0.00001 0.00004 -0.00003 0.00017 -0.00002 -0.00007 0.00002 -0.00013 0.00003 0.00017 -0.00027 0.00010 0.00067 -0.00051 -0.00004 -0.00030 0.00028 -0.00012 -0.00089 -0.00074 -0.00103 0.00007 0.00041 0.00221 0.00189 0.00235 -0.00183 -0.00184 -0.00186 0.00018 0.00006 0.00008 -0.00242 -0.00240 -0.00250 -0.00065 -0.00063 -0.00073 0.00145 0.00155 -0.00042 -0.00031 0.00103 0.00095 0.00094 0.00100 0.00091 0.00091 0.00100 0.00091 0.00091 0.00017 -0.00015 0.00020 0.00034 0.00002 0.00037 0.00047 0.00015 0.00050 -0.00050 -0.00051 -0.00049 -0.00067 -0.00068 -0.00066 -0.00086 -0.00087 -0.00085 0.00044 0.00079 0.00021 0.00056 0.00044 0.00079 -0.00044 -0.00035 -0.00038 -0.00024 -0.00015 -0.00018 -0.00052 -0.00043 -0.00046 0.00218 0.00191 0.00136 0.00207 0.00181 0.00125</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">0.00022 0.00004 0.00019 -0.00007 -0.00020 0.00004 -0.00002 0.00016 -0.00004 -0.00001 -0.00005 0.00004 0.00000 0.00007 0.00008 0.00001 -0.00001 -0.00003 0.00008 -0.00006 0.00004 0.00000 -0.00003 -0.00001 0.00005 0.00009 0.00008 -0.00012 0.00017 -0.00037 -0.00020 0.00025 0.00038 -0.00006 -0.00015 0.00017 -0.00018 -0.00009 0.00016 0.00004 -0.00009 0.00013 -0.00029 0.00003 0.00032 0.00004 -0.00020 -0.00023 0.00001 0.00005 0.00020 0.00017 -0.00019 0.00000 0.00036 -0.00008 -0.00021 0.00004 -0.00011 0.00003 0.00002 -0.00004 0.00009 -0.00002 -0.00001 0.00006 -0.00015 0.00002 0.00019 -0.00025 0.00005 0.00059 -0.00049 -0.00004 -0.00022 0.00022 -0.00007 -0.00104 -0.00085 -0.00113 0.00044 0.00050 0.00202 0.00169 0.00217 -0.00249 -0.00254 -0.00250 0.00049 0.00037 0.00035 -0.00224 -0.00212 -0.00233 -0.00049 -0.00038 -0.00058 0.00154 0.00212 -0.00030 0.00028 0.00122 0.00112 0.00107 0.00125 0.00115 0.00110 0.00122 0.00112 0.00107 0.00023 -0.00010 0.00016 0.00041 0.00009 0.00035 0.00051 0.00019 0.00045 -0.00051 -0.00054 -0.00047 -0.00074 -0.00077 -0.00071 -0.00086 -0.00089 -0.00083 0.00036 0.00043 0.00021 0.00028 0.00042 0.00049 -0.00052 -0.00045 -0.00047 -0.00040 -0.00033 -0.00036 -0.00058 -0.00051 -0.00053 0.00063 0.00042 -0.00005 0.00004 -0.00016 -0.00063</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.85831 2.64493 2.73332 1.92103 2.78869 1.89564 2.34518 2.76322 1.88181 2.42020 2.76505 2.59944 1.93867 2.92037 2.89393 2.09020 2.92146 2.10369 2.92066 2.10166 2.90857 2.09856 2.09599 2.08277 2.86740 2.08388 2.08613 2.08341 1.89338 1.84008 1.92790 1.83599 2.13419 2.02874 2.11517 1.80452 1.93635 1.88589 1.98430 1.92830 1.91956 1.89661 2.03021 1.94389 1.76160 1.92250 1.89975 2.05620 1.91422 1.93431 1.77413 1.87097 1.90417 1.88090 1.84346 1.93261 1.97196 1.90915 1.92463 2.16805 1.90360 2.21071 1.91617 1.94092 1.86457 1.89889 1.93284 1.91062 2.12409 2.11876 2.04033 1.90570 1.90317 1.97740 1.86920 1.90571 1.89958 0.42637 2.55978 -1.61786 -3.09681 0.00369 2.87928 0.90732 -1.28306 0.45335 2.56560 -1.63410 0.87260 -1.22982 2.96943 0.91485 2.93135 -1.24834 -2.33383 -0.31734 1.78616 -0.09598 3.04620 -3.12526 0.01692 -2.81427 -0.67071 1.33503 1.36787 -2.77176 -0.76602 -0.80009 1.34347 -2.93398 -3.05205 1.20129 -0.94978 -1.02702 -3.05687 1.07525 1.14565 -0.88420 -3.03527 -1.48486 2.70686 0.70969 2.75035 0.65890 -1.33827 0.72766 -1.36380 2.92221 -2.61814 0.48109 -0.42904 2.67019 1.54336 -1.64059 -0.93081 1.19690 -2.98562 1.12114 -3.03434 -0.93367 -3.01956 -0.89186 1.20881 -0.92536 1.11158 -3.05332 2.21565 -2.03060 0.08769</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">0.000107 0.000027 0.007680 0.001863</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">-5.429330e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">8 12 9 23 11 24 12 13 25 14 10 14 20 9 11 16 10 17 12 18 13 19 21 22 15 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.5124 1.3996 1.4463 1.0166 1.4758 1.0031 1.241 1.4621 0.9958 1.2807 1.4632 1.3755 1.0259 1.5454 1.5314 1.1061 1.546 1.1132 1.5455 1.1122 1.5391 1.1105 1.1092 1.1022 1.5173 1.1027 1.1039 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">8 9 11 13 10 10 14 1 1 1 9 9 11 2 2 2 8 8 10 7 7 7 9 9 12 3 3 3 8 8 13 1 1 4 5 5 5 11 11 21 6 6 7 14 14 14 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">12 23 24 25 14 20 20 9 11 16 11 16 16 8 10 17 10 17 17 9 12 18 12 18 18 8 13 19 13 19 19 4 10 10 11 21 22 21 22 22 7 15 15 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">108.4731 105.4504 110.4722 105.1803 122.2579 116.2418 121.1992 103.3821 110.9551 108.0586 113.6833 110.481 109.9879 108.6604 116.3387 111.3746 100.914 110.149 108.8589 117.8246 109.6764 110.8253 101.6386 107.1893 109.1117 107.7675 105.6019 110.7348 112.9969 109.3838 110.2796 124.2189 109.0673 126.6665 109.7833 111.2075 106.8323 108.7949 110.7523 109.4688 121.6906 121.4102 116.8992 109.1552 109.0716 113.2993 107.1101 109.1769 108.8419</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">12 12 12 8 8 23 23 23 24 24 24 25 25 25 14 14 14 20 20 20 10 10 20 20 1 1 1 11 11 11 16 16 16 1 1 1 9 9 9 16 16 16 2 2 2 8 8 8 17 17 17 7 7 9 9 18 18 3 3 3 8 8 8 19 19 19 6 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 2 2 2 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">8 8 8 12 12 9 9 9 11 11 11 13 13 13 10 10 10 10 10 10 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">9 11 16 4 10 8 10 17 8 13 19 11 21 22 9 12 18 9 12 18 6 15 6 15 2 10 17 2 10 17 2 10 17 3 13 19 3 13 19 3 13 19 7 12 18 7 12 18 7 12 18 1 4 1 4 1 4 5 21 22 5 21 22 5 21 22 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">24.4886 146.7133 -92.6321 -177.4595 0.1824 164.8547 51.8888 -73.6382 26.118 147.1437 -93.4833 49.9682 -70.4847 170.1157 52.5452 168.0754 -71.3916 -133.6906 -18.1604 102.3726 -5.5875 174.4128 -179.0473 0.9529 -161.3156 -38.493 76.4302 78.3016 -158.8758 -43.9526 -45.9115 76.9111 -168.1657 -174.8825 68.8347 -54.4278 -58.8677 -175.1505 61.5871 65.6114 -50.6715 -173.9339 -85.0473 155.1227 40.6896 157.6262 37.7962 -76.6369 41.7408 -78.0892 167.4777 -150.029 27.54 -24.5947 152.9744 88.4038 -94.0272 -53.3015 68.6028 -171.0361 64.2596 -173.8361 -53.475 -172.9752 -51.0709 69.2902 -53.0552 63.665 -174.9395 126.9446 -116.3353</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.98019"
                                 y3="1.509238"
                                 z3="-0.880434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.0536"
                                 y3="-1.747828"
                                 z3="-1.199213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.233796"
                                 y3="-1.079368"
                                 z3="1.273299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.815201"
                                 y3="2.843171"
                                 z3="-0.880367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.520538"
                                 y3="-0.86053"
                                 z3="0.370851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.611352"
                                 y3="-1.793905"
                                 z3="0.082905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.205335"
                                 y3="0.437646"
                                 z3="0.291272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.323597"
                                 y3="0.10291"
                                 z3="-0.644555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.002824"
                                 y3="-0.633854"
                                 z3="-0.319374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.116184"
                                 y3="0.384986"
                                 z3="-0.693186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.323779"
                                 y3="0.132946"
                                 z3="0.531763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.389467"
                                 y3="1.725431"
                                 z3="-0.819074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.785083"
                                 y3="0.325456"
                                 z3="0.060164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.936721"
                                 y3="-0.725051"
                                 z3="0.57755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.081207"
                                 y3="-0.539193"
                                 z3="1.524382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.763267"
                                 y3="-0.264744"
                                 z3="-1.599009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.053662"
                                 y3="-0.984971"
                                 z3="0.736347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.523439"
                                 y3="0.09901"
                                 z3="-1.709558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.020018"
                                 y3="0.91058"
                                 z3="1.27274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.470313"
                                 y3="1.355225"
                                 z3="0.642232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.258155"
                                 y3="1.202441"
                                 z3="0.533947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.888245"
                                 y3="0.411142"
                                 z3="-1.038425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.876073"
                                 y3="-2.285311"
                                 z3="-0.98489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.613053"
                                 y3="-1.83383"
                                 z3="0.741585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.583022"
                                 y3="-0.968083"
                                 z3="1.35105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.571883"
                                 y3="-1.51026"
                                 z3="1.716306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.854197"
                                 y3="0.132905"
                                 z3="1.125271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.765034"
                                 y3="-0.145258"
                                 z3="2.50072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C8H13NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.0886999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO6/c1-3(11)9-5-6(13)7(4(12)2-10)15-8(5)14/h4-7,9-10,12-13H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,10,9,8,12,7,5,6,3,2,4,1/CRV:3.3,8.3,11.1,14.1/rA:28OOOO1OO1NCCCCC3CC3CHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s9;s3s8;s1s4s10;s5s11;s6s7;s14;s8;s9;s10;s11;s7;s13;s13;s2;s3;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9630254 0.3495323 0.2929650</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="176">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="176">1.13240 0.85925 0.95397 0.88951 1.08125 1.09159 1.25398 0.23283 0.26647 0.44790 1.13228 0.85953 0.93917 0.91116 1.18095 1.08522 1.19830 0.40016 0.31131 0.43585 1.13229 0.85953 0.94119 0.90394 1.31285 0.97905 1.17166 0.51202 0.20742 0.42486 1.13246 0.85919 0.97717 0.82841 1.27932 1.11487 1.01486 0.40875 0.20511 0.34730 1.13230 0.85954 0.94341 0.89397 1.26939 1.12363 1.06734 0.48739 0.37266 0.28416 1.13239 0.85933 0.96449 0.84380 1.20118 1.11946 1.10694 0.40333 0.26070 0.36859 1.15917 0.83117 0.82356 0.72101 1.03993 0.98855 1.08067 0.28062 0.14713 0.33545 1.17447 0.81383 0.74993 0.60761 0.90798 0.69848 0.94332 0.05445 0.03704 0.18220 1.17440 0.81407 0.74425 0.55734 0.86307 0.79828 0.90502 0.04417 0.07589 0.12613 1.17430 0.81409 0.73076 0.60026 0.84076 0.89597 0.88095 0.06432 0.10379 0.14186 1.17442 0.81405 0.74905 0.51867 0.90837 0.78875 0.86576 0.07155 0.08324 0.13171 1.17455 0.81390 0.80411 0.23843 0.81489 0.92114 0.74615 0.10989 0.08688 0.15638 1.17437 0.81423 0.74835 0.60064 0.84788 0.79906 0.95867 0.10824 0.09495 0.23063 1.17452 0.81417 0.79884 0.20752 0.84911 0.84166 0.81049 0.05807 0.06025 0.08990 1.17414 0.81430 0.72404 0.72372 0.89885 0.95322 0.90966 0.17223 0.25793 0.18387 0.50770 0.21291 0.50641 0.19693 0.49421 0.19915 0.51158 0.24193 0.49220 0.18009 0.51834 0.26863 0.51500 0.25319 0.46341 0.15604 0.47269 0.16307 0.48461 0.15739 0.50295 0.23406 0.50613 0.24706 0.50613 0.24719</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7115 0.1117 2.9533</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4152</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.6535 -103.5280 -86.1258</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2850 0.5788 2.8478</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.4490 -14.4256 2.9766 0.2850 0.5788 2.8478</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">81.7205 -34.1607 3.5151 -8.3818 28.6555 49.5387 8.8697 4.3874 21.7720 6.0333</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3326.9716 -1018.2186 -468.4882 -23.8999 -127.5405 41.6964 140.5156 -60.5495 98.9181 -731.8962 -545.7008 -240.4243 3.0567 -32.0066 5.9962</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="-1.067515"
                                 y3="1.614463"
                                 z3="-0.367178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.154445"
                                 y3="-1.90883"
                                 z3="0.052474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.836855"
                                 y3="-1.509227"
                                 z3="0.816011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.927046"
                                 y3="2.813406"
                                 z3="-0.559286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.258005"
                                 y3="-0.286906"
                                 z3="-1.176906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.470599"
                                 y3="-1.897762"
                                 z3="0.435473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.295861"
                                 y3="0.392961"
                                 z3="0.110894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.147222"
                                 z3="-0.251133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a9"
                                 x3="-0.119607"
                                 y3="-0.485053"
                                 z3="0.304381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.952271"
                                 y3="0.321466"
                                 z3="-0.464157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.635528"
                                 y3="-0.056444"
                                 z3="0.651928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.321685"
                                 y3="1.732233"
                                 z3="-0.490331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.939445"
                                 y3="0.474524"
                                 z3="0.029998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.997685"
                                 y3="-0.731345"
                                 z3="0.478991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.428671"
                                 y3="-0.526928"
                                 z3="0.940297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 y3="-0.235953"
                                 z3="-1.266598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a17"
                                 x3="-0.022445"
                                 y3="-0.267679"
                                 z3="1.391861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 x3="0.986544"
                                 y3="-0.081356"
                                 z3="-1.500257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.45215"
                                 y3="0.428465"
                                 z3="1.634003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.730129"
                                 y3="1.322104"
                                 z3="0.134944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.751893"
                                 y3="0.394739"
                                 z3="0.780871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.82533"
                                 y3="1.526793"
                                 z3="-0.277345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="0.79886"
                                 y3="-2.232318"
                                 z3="0.194049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-1.970017"
                                 y3="-1.999386"
                                 z3="0.695333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-4.193965"
                                 y3="-1.243162"
                                 z3="-0.906426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="4.562928"
                                 y3="-1.003992"
                                 z3="1.92535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.110533"
                                 y3="-1.03613"
                                 z3="0.23719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.716962"
                                 y3="0.534995"
                                 z3="1.009868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C8H13NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.0886999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO6/c1-3(11)9-5-6(13)7(4(12)2-10)15-8(5)14/h4-7,9-10,12-13H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,10,9,8,12,7,5,6,3,2,4,1/CRV:3.3,8.3,11.1,14.1/rA:28OOOO1OO1NCCCCC3CC3CHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s9;s3s8;s1s4s10;s5s11;s6s7;s14;s8;s9;s10;s11;s7;s13;s13;s2;s3;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.663796 0.000000 3.779938 2.817444 0.000000 2.335090 4.882969 5.894365 0.000000 3.801328 4.580526 2.735956 6.072738 0.000000 5.049576 2.652860 5.335244 5.056402 7.104135 0.000000 3.610114 3.362388 5.519083 2.860306 6.713703 2.320193 0.000000 1.512438 2.431090 2.429486 3.562553 3.020667 4.444820 3.737227 0.000000 2.399476 1.446310 2.948581 3.566684 4.399979 2.953320 2.577369 1.545357 0.000000 2.400163 2.542823 4.398606 2.493883 5.293875 2.835423 1.463226 2.383874 1.545977 0.000000 2.507822 3.153799 1.475816 4.732337 2.455642 5.432295 4.981293 1.531361 2.575723 3.776342 0.000000 1.399612 3.711964 4.710622 1.241029 5.051918 4.318773 2.460181 2.363864 2.396385 1.545505 3.639949 0.000000 3.115315 4.472930 2.401831 5.431423 1.462148 6.846956 6.236364 2.560397 3.948067 4.918993 1.539131 4.473231 0.000000 4.769137 3.391801 5.895807 4.234481 7.455506 1.280720 1.375542 4.558795 3.131878 2.486294 5.676133 3.764276 7.055458 0.000000 6.041780 4.868556 7.332681 5.066356 8.944188 2.442966 2.466370 6.002519 4.592709 3.844167 7.085719 4.900800 8.476845 1.517336 0.000000 2.132614 2.590793 2.723576 4.041195 2.631223 4.739596 4.206664 1.106084 2.192648 2.759816 2.174041 2.877631 2.743172 4.969598 6.453532 0.000000 2.780080 2.122441 3.129528 3.768500 4.953676 3.128437 2.729810 2.193771 1.113241 2.177605 2.724027 2.767800 4.212888 3.188966 4.481467 3.106252 0.000000 2.894621 2.655653 4.692791 3.044440 5.258527 3.041184 2.129577 2.717197 2.154822 1.112180 4.213303 2.179700 5.188068 2.895617 4.243003 2.630313 3.068732 0.000000 2.707125 3.639179 2.138166 4.681605 3.416735 5.575057 4.986455 2.169594 2.836047 4.000475 1.110511 3.729177 2.187921 5.690335 6.981382 3.087528 2.539038 4.680611 0.000000 3.841836 4.332033 6.282643 2.440706 7.289986 3.244259 1.025902 4.326315 3.378687 2.126259 5.563986 2.521860 6.724033 2.099192 2.636770 4.836546 3.418174 2.771944 5.468253 0.000000 4.047268 5.193604 2.700684 6.316353 2.131070 7.585463 7.079528 3.500960 4.739108 5.838917 2.167763 5.398707 1.109166 7.836782 9.228090 3.787292 4.814539 6.193534 2.453118 7.566894 0.000000 2.760670 5.038619 3.374897 4.931525 2.070248 7.202389 6.237410 2.776760 4.256561 4.930840 2.187651 4.157559 1.102158 7.226670 8.592377 2.985066 4.524192 5.218792 2.597152 6.571600 1.805516 0.000000 4.312314 1.016602 3.758739 5.103261 5.588921 1.721895 3.023246 3.280932 1.977041 2.641700 4.091344 4.051387 5.459436 2.677488 4.079310 3.465908 2.443175 2.744547 4.440979 4.045641 6.169007 5.977981 0.000000 3.873415 1.928152 1.003108 5.755868 3.416541 4.449374 4.925709 2.410608 2.422822 3.907754 2.054218 4.536813 3.231338 5.131550 6.570491 2.659942 2.697592 4.152193 2.647265 5.782535 3.671238 4.101491 2.823513 0.000000 4.269836 4.204798 2.208921 6.542248 0.995834 6.829759 6.769762 3.175143 4.317543 5.396981 2.503096 5.423763 1.972845 7.341742 8.847216 2.779251 4.861612 5.342293 3.504573 7.457086 2.416811 2.864313 5.207473 2.843141 0.000000 6.619205 5.155580 7.499512 5.828000 9.378010 2.719632 3.222316 6.465751 4.982266 4.528071 7.371378 5.595586 8.835650 2.148552 1.102698 7.008279 4.674656 5.037515 7.165761 3.460553 9.488528 9.034357 4.321388 6.721839 9.206483 0.000000 6.749755 5.340011 7.982470 5.740633 9.504237 2.784058 3.159214 6.650566 5.259522 4.430135 7.818776 5.579085 9.177533 2.148369 1.103894 6.951284 5.317071 4.575763 7.828812 3.352320 9.980502 9.310369 4.474735 7.160444 9.376802 1.775045 0.000000 6.043317 5.533488 7.827935 4.692213 9.274025 3.360712 2.586514 6.272925 4.993056 4.048610 7.384919 4.796085 8.711898 2.200309 1.102557 6.785677 4.822051 4.538351 7.197017 2.309229 9.472662 8.695477 4.865706 7.158052 9.286476 1.797308 1.794537 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0819628 0.3426556 0.2750231</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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6163 LenP2D= 20617.</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= 176 RedAO= T EigKep= 1.73D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 171 171 171 171 172 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-817.404363466502</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.279930946341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.124432520161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.641775285223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.361844338881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.683926309913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042151024690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.748872751589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064946441676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.752067172593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003194421003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.752718716007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000651543414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.752800259899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081543892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.752807266115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007006215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.752788586226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018679888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.752788619936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.752788765580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.752788802405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.752788823200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.752788824302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.752788824313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.752788824338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-817.752788824</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.149281933318e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.091989868498e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.372440493073e+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=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   402653184 MDV=   281225863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225863 LenY=   281194446</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=  15576 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">6.73351944e-01 4.39428080e-02 1.16193381e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006259926 0.006775467 -0.006501143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001528242 -0.031321525 -0.013190822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006004547 -0.027369593 0.018399285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037558206 0.064488829 -0.001238970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023553087 -0.020871196 -0.000660197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015843433 -0.063854773 -0.028450726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000478018 -0.001989540 -0.004249850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003400423 0.001076777 0.004671021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005870566 0.002909876 -0.002802095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005265387 -0.006434014 0.003753663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008132894 0.009888622 -0.004115342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020456141 -0.045931648 0.001564903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006589743 0.014366769 -0.007075050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421484 0.067532367 0.017932832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016425726 -0.006741080 0.010843668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002135537 -0.004845864 0.007881232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000898069 0.010288740 -0.003079513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007110057 0.002167774 0.010571758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353433 -0.002069958 -0.010082953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004686261 0.003188535 0.002938090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001700290 0.004703731 -0.000560295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004443282 0.004020556 0.003002441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005029941 0.007819499 0.000104224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000278122 0.004593314 0.001457461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000245745 -0.000258690 0.001459056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002716102 0.000717190 -0.002019792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000688847 0.004002833 -0.002422400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003161307 0.003147002 0.001869513</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067532367</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016685313</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789362294271</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789400952522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038658251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789393149120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007803402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789402201541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009052421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789402539675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000338134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789402549737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789402550518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789402550635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789402550669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789402550656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-817.789402551</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.142272162565e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.082086807695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.367460687528e+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=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   402653184 MDV=   281225863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225863 LenY=   281194446</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="176">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 12:06:06 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O O N C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.209141 -0.453916 -0.444808 -0.167437 -0.433785 -0.260204 -0.407260 -0.169317 -0.102614 -0.247058 -0.105562 0.133678 -0.377043 0.295463 -0.811967 0.279386 0.296654 0.306639 0.246488 0.327704 0.213031 0.231806 0.380546 0.364245 0.358002 0.262983 0.246807 0.246681</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">1.13248 0.85916 0.96035 0.90216 1.06219 1.08131 1.24837 0.22952 0.28569 0.44277 1.13228 0.85953 0.93538 0.92393 1.15054 0.98037 1.32678 0.38898 0.26674 0.51647 1.13232 0.85953 0.93910 0.91949 1.14486 0.96340 1.33531 0.40449 0.24801 0.54225 1.13255 0.85912 0.98051 0.85430 1.22816 1.12632 1.01616 0.39030 0.25282 0.36464 1.13236 0.85950 0.94703 0.90696 1.33186 1.00988 1.09509 0.53166 0.23331 0.38784 1.13245 0.85932 0.96045 0.87834 1.22963 1.07630 1.09316 0.41790 0.26398 0.41971 1.15916 0.83113 0.82653 0.71643 0.98097 0.99777 1.13593 0.19253 0.14504 0.41831 1.17446 0.81386 0.74671 0.59314 0.90933 0.66804 0.96865 -0.00767 0.05904 0.17387 1.17440 0.81405 0.73732 0.56818 0.87422 0.75077 0.93798 0.08402 0.02566 0.15402 1.17427 0.81407 0.72985 0.59162 0.80283 0.89912 0.92647 0.01749 0.11917 0.16566 1.17445 0.81404 0.74647 0.54907 0.89543 0.72814 0.92451 0.05541 0.03718 0.18559 1.17461 0.81398 0.80139 0.25518 0.80674 0.90710 0.73090 0.09983 0.07930 0.15622 1.17439 0.81418 0.74280 0.61866 0.89503 0.89971 0.79833 0.14251 0.15096 0.09686 1.17459 0.81419 0.79893 0.23570 0.89884 0.83164 0.73664 0.00679 0.04911 0.13439 1.17417 0.81433 0.72578 0.72279 0.86691 0.94143 0.93813 0.14719 0.21349 0.22799 0.50656 0.20200 0.51065 0.25276 0.50332 0.18409 0.51382 0.27775 0.48259 0.17059 0.51340 0.27533 0.51270 0.25895 0.44319 0.15819 0.46036 0.14977 0.47688 0.16704 0.50258 0.23462 0.50189 0.23570 0.50919 0.26432</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O O N C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.203992 -0.481002 -0.488753 -0.204889 -0.435474 -0.331223 -0.403809 -0.099436 -0.120626 -0.240549 -0.110290 0.174752 -0.333430 0.319181 -0.772216 0.291440 0.236585 0.312595 0.208427 0.346821 0.211266 0.228344 0.398619 0.389876 0.356079 0.262807 0.262405 0.226492</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.13681191e+00 3.10524145e-02 7.40622766e-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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.4312 0.0789 1.8825</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7488</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8114 -3.0723 5.0992</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.8644 -12.2058 4.3414 0.8114 -3.0723 5.0992</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">164.7287 -21.7899 -11.1719 -4.7594 17.6401 35.8432 31.9493 2.5150 -2.7977 -7.8486</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.139E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.224E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.8469643,-9.0747092,3.2277449,0.6032775,-2.2841788,3.7911623</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H13N1O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1368119 0.0310524 0.7406228</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="-1.06751548"
                        y3="1.61446294"
                        z3="-0.36717772">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006540 0.000047520 -0.000034483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000099878 -0.000074274 -0.000036748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000058531 0.000027970 0.000037747</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000044449 0.000009299 0.000036698</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.6" size="3">-0.000049969 -0.000029616 -0.000078771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011918 -0.000059858 0.000022439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000032594 0.000019829 0.000014871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000040360 0.000020842 0.000004965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000037081 -0.000042748 0.000031884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000041295 -0.000045079 0.000026439</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.12" size="3">0.000024113 0.000040822 0.000048481</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.14" size="3">-0.000074769 0.000099057 0.000174888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000029925 0.000006765 0.000002912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000027996 0.000016139 -0.000007090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010532 0.000020270 0.000014603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007410 0.000009806 -0.000001745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003766 -0.000006397 0.000009957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000031 -0.000005569 -0.000016238</array>
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                        <array dataType="xsd:double" id="a1.21" size="3">0.000003095 -0.000009940 -0.000004844</array>
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                        <array dataType="xsd:double" id="a1.23" size="3">0.000059486 -0.000011006 -0.000028153</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.25" size="3">0.000072122 -0.000030744 0.000007212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002144 -0.000034730 -0.000039395</array>
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                        <array dataType="xsd:double" id="a1.27" size="3">-0.000012099 -0.000043664 -0.000039365</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.15444514"
                        y3="-1.90882993"
                        z3="0.05247446"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.83685458"
                        y3="-1.50922662"
                        z3="0.81601133"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.92704584"
                        y3="2.81340614"
                        z3="-0.55928644"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.25800543"
                        y3="-0.28690648"
                        z3="-1.17690618"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.47059857"
                        y3="-1.89776198"
                        z3="0.43547262"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.29586091"
                        y3="0.39296105"
                        z3="0.11089423"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4156639"
                        y3="0.14722179"
                        z3="-0.25113344"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.11960739"
                        y3="-0.48505255"
                        z3="0.30438084"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.95227083"
                        y3="0.32146573"
                        z3="-0.46415669"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.63552796"
                        y3="-0.05644426"
                        z3="0.65192752"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.32168478"
                        y3="1.73223265"
                        z3="-0.49033072"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.93944473"
                        y3="0.47452442"
                        z3="0.02999809"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.99768502"
                        y3="-0.73134475"
                        z3="0.47899095"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.42867066"
                        y3="-0.52692788"
                        z3="0.94029745"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.62880558"
                        y3="-0.2359534"
                        z3="-1.26659797"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.02244499"
                        y3="-0.26767864"
                        z3="1.39186081"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.98654362"
                        y3="-0.08135588"
                        z3="-1.50025687"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.45215023"
                        y3="0.42846487"
                        z3="1.63400262"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.73012919"
                        y3="1.32210442"
                        z3="0.13494369"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.75189314"
                        y3="0.39473925"
                        z3="0.78087138"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.8253299"
                        y3="1.52679343"
                        z3="-0.27734462"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.79886003"
                        y3="-2.23231792"
                        z3="0.19404916"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.97001745"
                        y3="-1.99938619"
                        z3="0.69533299"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.19396507"
                        y3="-1.24316195"
                        z3="-0.90642628"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.56292778"
                        y3="-1.00399198"
                        z3="1.92534977"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.11053312"
                        y3="-1.03613007"
                        z3="0.23719045"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.71696163"
                        y3="0.53499481"
                        z3="1.00986758"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.0886999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H13NO6/c1-3(11)9-5-6(13)7(4(12)2-10)15-8(5)14/h4-7,9-10,12-13H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,10,9,8,12,7,5,6,3,2,4,1/CRV:3.3,8.3,11.1,14.1/rA:28OOOO1OO1NCCCCC3CC3CHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s9;s3s8;s1s4s10;s5s11;s6s7;s14;s8;s9;s10;s11;s7;s13;s13;s2;s3;s5;s15;s15;s15;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230397</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H13NO6)]</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="-1.06751"
                        y3="1.61446"
                        z3="-0.36718"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.15445"
                        y3="-1.90883"
                        z3="0.05247"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.83686"
                        y3="-1.50923"
                        z3="0.81601"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.92705"
                        y3="2.81341"
                        z3="-0.55929"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.2580"
                        y3="-0.28691"
                        z3="-1.17691"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.4706"
                        y3="-1.89776"
                        z3="0.43547"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.29586"
                        y3="0.39296"
                        z3="0.11089"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.41566"
                        y3="0.14722"
                        z3="-0.25113"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.11961"
                        y3="-0.48505"
                        z3="0.30438"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.95227"
                        y3="0.32147"
                        z3="-0.46416"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.63553"
                        y3="-0.05644"
                        z3="0.65193"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.32169"
                        y3="1.73223"
                        z3="-0.49033"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.93945"
                        y3="0.47452"
                        z3="0.0300"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.99769"
                        y3="-0.73135"
                        z3="0.47899"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.42867"
                        y3="-0.52693"
                        z3="0.9403"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.62881"
                        y3="-0.23595"
                        z3="-1.2666"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.02245"
                        y3="-0.26768"
                        z3="1.39186"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.98654"
                        y3="-0.08136"
                        z3="-1.50026"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.45215"
                        y3="0.42847"
                        z3="1.6340"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.73013"
                        y3="1.3221"
                        z3="0.13494"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.75189"
                        y3="0.39474"
                        z3="0.78087"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.82533"
                        y3="1.52679"
                        z3="-0.27735"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.79886"
                        y3="-2.23232"
                        z3="0.19405"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.97002"
                        y3="-1.99939"
                        z3="0.69533"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.19397"
                        y3="-1.24316"
                        z3="-0.90643"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.56293"
                        y3="-1.00399"
                        z3="1.92535"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.11053"
                        y3="-1.03613"
                        z3="0.23719"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.71696"
                        y3="0.5350"
                        z3="1.00987"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C8H13NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.0886999999999</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/C8H13NO6/c1-3(11)9-5-6(13)7(4(12)2-10)15-8(5)14/h4-7,9-10,12-13H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,10,9,8,12,7,5,6,3,2,4,1/CRV:3.3,8.3,11.1,14.1/rA:28OOOO1OO1NCCCCC3CC3CHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s9;s3s8;s1s4s10;s5s11;s6s7;s14;s8;s9;s10;s11;s7;s13;s13;s2;s3;s5;s15;s15;s15;/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-20228.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=000230397-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230397</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 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="28">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 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="28">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000199 0.000060 0.052469 0.015396</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">-6.219423e-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">1082.6094812301</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.067515"
                                 y3="1.614463"
                                 z3="-0.367178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.154445"
                                 y3="-1.90883"
                                 z3="0.052474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.836855"
                                 y3="-1.509227"
                                 z3="0.816011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.927046"
                                 y3="2.813406"
                                 z3="-0.559286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.258005"
                                 y3="-0.286906"
                                 z3="-1.176906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.470599"
                                 y3="-1.897762"
                                 z3="0.435473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.295861"
                                 y3="0.392961"
                                 z3="0.110894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.415664"
                                 y3="0.147222"
                                 z3="-0.251133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.119607"
                                 y3="-0.485053"
                                 z3="0.304381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.952271"
                                 y3="0.321466"
                                 z3="-0.464157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.635528"
                                 y3="-0.056444"
                                 z3="0.651928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.321685"
                                 y3="1.732233"
                                 z3="-0.490331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.939445"
                                 y3="0.474524"
                                 z3="0.029998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.997685"
                                 y3="-0.731345"
                                 z3="0.478991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.428671"
                                 y3="-0.526928"
                                 z3="0.940297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.628806"
                                 y3="-0.235953"
                                 z3="-1.266598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.022445"
                                 y3="-0.267679"
                                 z3="1.391861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.986544"
                                 y3="-0.081356"
                                 z3="-1.500257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.45215"
                                 y3="0.428465"
                                 z3="1.634003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.730129"
                                 y3="1.322104"
                                 z3="0.134944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.751893"
                                 y3="0.394739"
                                 z3="0.780871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.82533"
                                 y3="1.526793"
                                 z3="-0.277345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.79886"
                                 y3="-2.232318"
                                 z3="0.194049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.970017"
                                 y3="-1.999386"
                                 z3="0.695333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.193965"
                                 y3="-1.243162"
                                 z3="-0.906426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.562928"
                                 y3="-1.003992"
                                 z3="1.92535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.110533"
                                 y3="-1.03613"
                                 z3="0.23719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.716962"
                                 y3="0.534995"
                                 z3="1.009868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C8H13NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.0886999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO6/c1-3(11)9-5-6(13)7(4(12)2-10)15-8(5)14/h4-7,9-10,12-13H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,10,9,8,12,7,5,6,3,2,4,1/CRV:3.3,8.3,11.1,14.1/rA:28OOOO1OO1NCCCCC3CC3CHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s9;s3s8;s1s4s10;s5s11;s6s7;s14;s8;s9;s10;s11;s7;s13;s13;s2;s3;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.663796 0.000000 3.779939 2.817445 0.000000 2.335090 4.882969 5.894366 0.000000 3.801327 4.580526 2.735956 6.072738 0.000000 5.049577 2.652860 5.335245 5.056402 7.104135 0.000000 3.610113 3.362388 5.519084 2.860306 6.713703 2.320193 0.000000 1.512439 2.431090 2.429486 3.562553 3.020666 4.444820 3.737227 0.000000 2.399477 1.446310 2.948582 3.566684 4.399979 2.953320 2.577369 1.545358 0.000000 2.400163 2.542823 4.398607 2.493883 5.293874 2.835424 1.463226 2.383874 1.545977 0.000000 2.507822 3.153800 1.475816 4.732337 2.455642 5.432296 4.981293 1.531361 2.575724 3.776343 0.000000 1.399612 3.711964 4.710623 1.241029 5.051917 4.318774 2.460181 2.363865 2.396385 1.545506 3.639949 0.000000 3.115316 4.472930 2.401830 5.431423 1.462147 6.846957 6.236364 2.560397 3.948067 4.918994 1.539131 4.473232 0.000000 4.769137 3.391801 5.895807 4.234480 7.455505 1.280719 1.375542 4.558795 3.131878 2.486294 5.676133 3.764277 7.055458 0.000000 6.041780 4.868556 7.332682 5.066355 8.944188 2.442965 2.466371 6.002519 4.592709 3.844167 7.085719 4.900800 8.476846 1.517337 0.000000 2.132614 2.590793 2.723577 4.041195 2.631222 4.739597 4.206665 1.106084 2.192649 2.759816 2.174041 2.877631 2.743172 4.969599 6.453532 0.000000 2.780081 2.122442 3.129528 3.768500 4.953676 3.128437 2.729810 2.193771 1.113241 2.177606 2.724027 2.767801 4.212888 3.188966 4.481468 3.106253 0.000000 2.894621 2.655653 4.692792 3.044440 5.258526 3.041184 2.129576 2.717197 2.154822 1.112180 4.213304 2.179700 5.188068 2.895617 4.243003 2.630314 3.068733 0.000000 2.707126 3.639180 2.138167 4.681605 3.416735 5.575057 4.986455 2.169594 2.836048 4.000476 1.110511 3.729178 2.187921 5.690335 6.981382 3.087529 2.539038 4.680611 0.000000 3.841836 4.332032 6.282643 2.440706 7.289985 3.244258 1.025901 4.326315 3.378686 2.126259 5.563986 2.521860 6.724033 2.099192 2.636770 4.836546 3.418174 2.771944 5.468252 0.000000 4.047269 5.193604 2.700684 6.316353 2.131069 7.585463 7.079527 3.500960 4.739109 5.838917 2.167762 5.398707 1.109165 7.836782 9.228090 3.787291 4.814539 6.193535 2.453118 7.566894 0.000000 2.760670 5.038619 3.374897 4.931525 2.070247 7.202389 6.237410 2.776760 4.256561 4.930840 2.187651 4.157560 1.102158 7.226670 8.592378 2.985065 4.524192 5.218792 2.597152 6.571600 1.805516 0.000000 4.312314 1.016601 3.758739 5.103261 5.588920 1.721896 3.023246 3.280932 1.977041 2.641701 4.091345 4.051387 5.459436 2.677488 4.079310 3.465909 2.443175 2.744547 4.440980 4.045641 6.169007 5.977981 0.000000 3.873415 1.928152 1.003109 5.755867 3.416541 4.449374 4.925709 2.410608 2.422822 3.907754 2.054218 4.536814 3.231338 5.131549 6.570491 2.659943 2.697591 4.152193 2.647265 5.782534 3.671238 4.101491 2.823512 0.000000 4.269836 4.204798 2.208920 6.542248 0.995834 6.829759 6.769762 3.175143 4.317543 5.396981 2.503097 5.423763 1.972845 7.341741 8.847216 2.779251 4.861612 5.342294 3.504574 7.457085 2.416811 2.864312 5.207473 2.843141 0.000000 6.619205 5.155580 7.499512 5.828000 9.378010 2.719632 3.222316 6.465751 4.982266 4.528071 7.371378 5.595586 8.835650 2.148552 1.102699 7.008280 4.674656 5.037516 7.165761 3.460553 9.488528 9.034357 4.321388 6.721839 9.206483 0.000000 6.749754 5.340011 7.982470 5.740633 9.504236 2.784058 3.159214 6.650566 5.259521 4.430135 7.818776 5.579085 9.177533 2.148369 1.103894 6.951284 5.317071 4.575762 7.828812 3.352319 9.980502 9.310369 4.474735 7.160443 9.376801 1.775046 0.000000 6.043317 5.533488 7.827936 4.692213 9.274025 3.360712 2.586515 6.272925 4.993056 4.048610 7.384919 4.796085 8.711899 2.200309 1.102557 6.785678 4.822052 4.538352 7.197017 2.309229 9.472662 8.695478 4.865707 7.158052 9.286476 1.797308 1.794537 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H13NO6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.989969"
                                 y3="1.658027"
                                 z3="0.075013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.081869"
                                 y3="-1.805313"
                                 z3="-0.453983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.534131"
                                 y3="-1.753327"
                                 z3="0.590924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.935474"
                                 y3="2.978281"
                                 z3="0.027655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.170272"
                                 y3="-0.168557"
                                 z3="-0.924662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.728566"
                                 y3="-1.739109"
                                 z3="-0.285805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.444038"
                                 y3="0.5487"
                                 z3="-0.024526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.273869"
                                 y3="0.188891"
                                 z3="-0.145236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.08833"
                                 y3="-0.484655"
                                 z3="0.135621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.057852"
                                 y3="0.542427"
                                 z3="-0.493009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.400149"
                                 y3="-0.294884"
                                 z3="0.772655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.377594"
                                 y3="1.880059"
                                 z3="-0.123445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.772496"
                                 y3="0.296082"
                                 z3="0.403403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.215544"
                                 y3="-0.589827"
                                 z3="0.000977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.673825"
                                 y3="-0.422422"
                                 z3="0.385298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.563089"
                                 y3="0.050502"
                                 z3="-1.203831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.274447"
                                 y3="-0.5308"
                                 z3="1.232223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.013757"
                                 y3="0.403913"
                                 z3="-1.595648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.147162"
                                 y3="-0.051554"
                                 z3="1.826231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.845342"
                                 y3="1.467565"
                                 z3="0.192537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.511257"
                                 y3="-0.008028"
                                 z3="1.172816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.723852"
                                 y3="1.396117"
                                 z3="0.355348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.054927"
                                 y3="-2.099178"
                                 z3="-0.470758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.664631"
                                 y3="-2.150306"
                                 z3="0.286615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.048301"
                                 y3="-1.156647"
                                 z3="-0.902592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.912453"
                                 y3="-1.114592"
                                 z3="1.209859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.307854"
                                 y3="-0.707828"
                                 z3="-0.472101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.929165"
                                 y3="0.60589"
                                 z3="0.690268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C8H13NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.0886999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO6/c1-3(11)9-5-6(13)7(4(12)2-10)15-8(5)14/h4-7,9-10,12-13H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,10,9,8,12,7,5,6,3,2,4,1/CRV:3.3,8.3,11.1,14.1/rA:28OOOO1OO1NCCCCC3CC3CHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s9;s3s8;s1s4s10;s5s11;s6s7;s14;s8;s9;s10;s11;s7;s13;s13;s2;s3;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0819627 0.3426556 0.2750231</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= 6786 NPrTT= 34807 LenC2= 6163 LenP2D= 20617.</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= 176 RedAO= T EigKep= 1.73D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 171 171 171 171 172 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-817.446702504901</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.238453982439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.208248522462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.661451535848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.422997553409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.681566795752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020115259903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.781163798276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099597002525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.787439120924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006275322647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789168475441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001729354517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789314089608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145614167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789323882720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009793112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789400976030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077093310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789400779017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000197013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789401167007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000387990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789401172070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789401203104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789401205266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789401205341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.789401205329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-817.789401205</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.142271822643e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.082086675147e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.367460610448e+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=124200142.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113938 IEndB=      113938 NGot=   402653184 MDV=   281225571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225571 LenY=   281194154</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652724 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=124094566.</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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 7.87D-15 1.15D-09 XBig12= 1.62D+02 6.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 7.87D-15 1.15D-09 XBig12= 6.45D+01 2.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 7.87D-15 1.15D-09 XBig12= 1.92D-01 5.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 7.87D-15 1.15D-09 XBig12= 7.94D-05 7.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 7.87D-15 1.15D-09 XBig12= 8.85D-09 9.76D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.87D-15 1.15D-09 XBig12= 8.26D-13 9.13D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.87D-15 1.15D-09 XBig12= 2.69D-16 1.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 408 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 111.15 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">141.538 4.403 114.708 1.562 3.998 77.216</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">197.391 19.392 228.729 5.382 15.884 129.593</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">PT1283.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 12:11:42 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.83905 -18.79902 -18.78114 -18.77610 -18.76684 -18.75072 -14.07224 -10.06489 -10.04582 -9.99600 -9.99508 -9.98792 -9.97110 -9.94317 -9.93201 -1.04290 -0.99017 -0.97983 -0.95616 -0.94084 -0.91235 -0.89011 -0.75808 -0.72812 -0.69733 -0.65565 -0.60391 -0.56875 -0.55911 -0.55213 -0.51799 -0.49864 -0.48848 -0.46850 -0.44985 -0.44067 -0.43769 -0.42957 -0.42044 -0.41008 -0.40387 -0.39143 -0.38287 -0.36887 -0.36611 -0.36203 -0.34777 -0.34467 -0.32474 -0.29926 -0.28484 -0.27341 -0.26752 -0.26211 -0.25035 -0.24534 -0.23490 -0.21464</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.08393 -0.06484 -0.00803 0.02945 0.04997 0.06162 0.07862 0.08210 0.08434 0.09068 0.10630 0.11189 0.11536 0.12223 0.13433 0.13512 0.14246 0.14598 0.15418 0.16682 0.17575 0.18162 0.19646 0.20121 0.20616 0.21417 0.22140 0.22944 0.23409 0.24007 0.25780 0.26489 0.29162 0.29882 0.30798 0.32226 0.33126 0.33345 0.34215 0.35536 0.36878 0.38185 0.38468 0.39495 0.40727 0.42077 0.43356 0.44288 0.46371 0.46638 0.48414 0.49901 0.50825 0.55517 0.56798 0.59747 0.61437 0.62422 0.63752 0.66131 0.68604 0.70559 0.73959 0.74598 0.75681 0.76809 0.78224 0.79422 0.81716 0.82764 0.85611 0.87355 0.87955 0.90056 0.90717 0.91994 0.94320 0.96219 0.97161 0.98144 0.99656 1.03200 1.03869 1.04773 1.05499 1.08367 1.11354 1.12062 1.14683 1.18848 1.20139 1.21617 1.24145 1.25636 1.28863 1.38522 1.47974 1.61002 1.61390 1.64510 1.68213 1.72748 1.78306 22.34669 22.37927 22.44417 22.52705 22.56879 22.58281 22.59919 22.62177 31.44851 41.46855 41.48792 41.49999 41.50195 41.50961 41.55322</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O O N C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.203996 -0.481008 -0.488769 -0.204936 -0.435484 -0.331204 -0.403803 -0.099417 -0.120613 -0.240601 -0.110280 0.174857 -0.333361 0.319120 -0.772241 0.291432 0.236572 0.312589 0.208414 0.346828 0.211260 0.228329 0.398617 0.389876 0.356088 0.262813 0.262410 0.226508</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O O O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.203996 -0.082392 -0.098893 -0.204936 -0.079395 -0.331204 -0.056975 0.192014 0.115960 0.071989 0.098134 0.174857 0.106228 0.319120 -0.020509</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.19200175e+00 -2.82098767e-02 5.56663906e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.41538177e+02 4.40258747e+00 1.14707909e+02 1.56191826e+00 3.99836901e+00 7.72164054e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.6659 -0.0011 -0.0008 -0.0007 3.5491 7.6381 48.2196 53.8463 74.9867</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">48.1742 53.8208 74.9708 89.2145 103.4829 114.5852 141.9982 149.9465 187.3849 228.0784 255.2361 282.8773 319.2458 325.7621 359.2817 388.9971 420.8819 477.4022 509.9127 527.9869 558.3306 573.5809 591.3926 604.2460 653.3851 661.8161 674.2381 710.2790 818.2318 854.2856 876.0175 902.3934 931.8325 954.2033 985.4918 999.0263 1014.1023 1033.7798 1048.9252 1059.2799 1086.3616 1096.9494 1129.8159 1173.3302 1188.6890 1192.3633 1220.0308 1256.4480 1278.9787 1283.8455 1292.9294 1314.7250 1330.1953 1353.7914 1364.6720 1383.0030 1395.9879 1412.9005 1437.2344 1449.5253 1464.8168 1466.1422 1495.5037 1591.4235 1703.8295 2947.8706 2962.9258 2970.5555 2987.5773 3004.6193 3043.8234 3091.9886 3101.3723 3112.9858 3126.2554 3343.8315 3494.8459 3495.1116</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">4.7414 6.3427 1.2123 4.3054 5.4187 7.6734 4.6229 5.3095 3.5923 5.0905 7.5588 4.3418 4.0908 5.3450 5.1110 3.6364 4.0063 5.9513 3.6478 1.1735 3.4123 1.5209 3.1416 3.8004 1.2537 3.2215 5.5714 4.0435 1.0759 5.7625 3.5246 2.6881 6.5445 4.7122 3.7442 1.7129 2.9428 3.5362 1.6563 3.9015 4.6559 3.1975 1.7151 2.5538 1.4747 1.4532 1.2572 1.2249 1.5628 1.2515 1.2854 1.2916 1.2868 1.2618 1.3260 1.2340 1.2256 1.5735 1.5567 1.0524 1.1389 1.0842 2.2541 4.9868 11.7822 1.0813 1.0836 1.0751 1.0768 1.0363 1.0854 1.0971 1.0979 1.1006 1.0667 1.0688 1.0781 1.0645</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0065 0.0108 0.0040 0.0202 0.0342 0.0594 0.0549 0.0703 0.0743 0.1560 0.2901 0.2047 0.2456 0.3342 0.3887 0.3242 0.4181 0.7992 0.5588 0.1927 0.6267 0.2948 0.6474 0.8175 0.3153 0.8313 1.4922 1.2019 0.4244 2.4778 1.5936 1.2897 3.3481 2.5279 2.1425 1.0073 1.7831 2.2266 1.0737 2.5793 3.2375 2.2669 1.2899 2.0714 1.2277 1.2173 1.1025 1.1393 1.5062 1.2153 1.2660 1.3154 1.3415 1.3625 1.4549 1.3906 1.4072 1.8508 1.8945 1.3029 1.4398 1.3732 2.9703 7.4412 20.1525 5.5364 5.6046 5.5893 5.6629 5.5122 5.9247 6.1795 6.2217 6.2841 6.1425 7.0408 7.7584 7.6618</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.4748 0.8435 0.2116 8.9230 2.5838 16.4832 1.4652 4.1600 15.6552 3.6237 4.2688 12.8020 1.0855 9.5888 8.0186 24.3887 1.6330 15.5566 8.1146 206.9776 10.2899 75.0988 7.2161 58.7752 96.9490 11.7525 1.8245 4.4110 145.7981 7.0773 25.0121 41.8208 83.3979 18.4826 59.1147 12.1179 28.2402 17.4755 16.4853 2.5512 157.6933 102.7322 67.3137 14.8040 32.5937 14.0713 1.7382 12.4434 21.6725 11.0677 36.4538 47.9101 8.4448 116.2272 21.5854 32.0621 50.1085 90.2697 127.1180 20.5674 74.1373 0.9078 192.7796 135.9902 294.6752 14.8063 22.9855 22.3455 96.8518 5.6983 13.5045 15.4675 6.6458 28.7655 580.3851 156.0388 52.8541 19.8880</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.01 0.01 0.07 -0.01 -0.02 0.24 -0.05 0.02 0.04 0.01 -0.01 0.07 0.10 -0.04 -0.20 0.00 0.00 -0.05 0.00 -0.01 0.01 0.00 0.01 0.07 -0.02 0.01 0.15 -0.02 -0.02 0.09 -0.08 0.03 -0.01 0.00 -0.01 0.07 -0.04 0.01 -0.17 0.02 0.00 -0.09 0.07 0.02 -0.27 0.06 -0.01 0.05 -0.04 0.09 0.16 -0.07 -0.05 0.10 -0.18 0.08 0.01 0.01 -0.01 -0.01 -0.12 0.03 -0.24 -0.05 0.01 -0.21 0.00 0.01 0.16 -0.03 0.01 0.13 0.10 -0.04 -0.14 0.21 -0.07 -0.38 -0.04 0.14 -0.39 0.07 -0.01 -0.19 -0.03 -0.09 0.01 0.06 -0.09 0.14 -0.13 -0.08 -0.25 -0.07 -0.04 -0.11 -0.02 0.35 0.03 0.08 0.01 0.11 0.00 0.02 -0.03 0.01 -0.10 0.03 0.02 -0.05 0.06 -0.01 -0.06 0.00 -0.01 -0.12 -0.01 -0.04 -0.06 -0.04 0.04 0.05 0.12 0.04 0.05 0.01 0.05 0.14 -0.06 0.03 -0.11 0.02 0.03 0.02 0.07 -0.03 -0.11 0.01 0.04 -0.30 0.02 -0.03 0.05 -0.10 0.02 -0.04 0.07 0.13 0.06 0.34 0.07 -0.06 0.15 -0.11 -0.12 -0.10 -0.11 0.34 -0.17 0.13 0.18 -0.05 0.03 0.15 -0.08 0.01 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                        x3="-1.628806"
                        y3="-0.235953"
                        z3="-1.266598"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.022445"
                        y3="-0.267679"
                        z3="1.391861"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.986544"
                        y3="-0.081356"
                        z3="-1.500257"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.45215"
                        y3="0.428465"
                        z3="1.634003"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.730129"
                        y3="1.322104"
                        z3="0.134944"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.751893"
                        y3="0.394739"
                        z3="0.780871"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.82533"
                        y3="1.526793"
                        z3="-0.277345"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.79886"
                        y3="-2.232318"
                        z3="0.194049"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.970017"
                        y3="-1.999386"
                        z3="0.695333"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.193965"
                        y3="-1.243162"
                        z3="-0.906426"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.562928"
                        y3="-1.003992"
                        z3="1.92535"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.110533"
                        y3="-1.03613"
                        z3="0.23719"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.716962"
                        y3="0.534995"
                        z3="1.009868"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.0886999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H13NO6/c1-3(11)9-5-6(13)7(4(12)2-10)15-8(5)14/h4-7,9-10,12-13H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,10,9,8,12,7,5,6,3,2,4,1/CRV:3.3,8.3,11.1,14.1/rA:28OOOO1OO1NCCCCC3CC3CHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s9;s3s8;s1s4s10;s5s11;s6s7;s14;s8;s9;s10;s11;s7;s13;s13;s2;s3;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
