<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245433</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.8165"
                        y3="0.30761"
                        z3="-1.19399"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.84736"
                        y3="0.01398"
                        z3="0.84412"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.22111"
                        y3="0.93772"
                        z3="0.14375"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.39167"
                        y3="-1.22503"
                        z3="-0.48955"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.61067"
                        y3="-0.20295"
                        z3="0.1362"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.45231"
                        y3="0.52499"
                        z3="0.83745"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.63276"
                        y3="-0.53419"
                        z3="1.09226"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.30319"
                        y3="-1.70145"
                        z3="0.0678"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.03189"
                        y3="-1.91826"
                        z3="0.89627"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.98996"
                        y3="1.1498"
                        z3="-1.23253"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.68851"
                        y3="0.93665"
                        z3="0.11653"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.81601"
                        y3="-0.37797"
                        z3="0.15143"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.37482"
                        y3="1.29761"
                        z3="-0.68049"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.6548"
                        y3="0.88937"
                        z3="0.01878"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.80521"
                        y3="0.97059"
                        z3="1.7859"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.08125"
                        y3="1.36585"
                        z3="0.21955"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.0295"
                        y3="-0.43698"
                        z3="2.13258"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.16041"
                        y3="-2.0028"
                        z3="-0.98906"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.15657"
                        y3="-2.2907"
                        z3="0.44935"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.27605"
                        y3="-2.35958"
                        z3="1.8790"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.6568"
                        y3="-2.62775"
                        z3="0.39587"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.56667"
                        y3="0.79787"
                        z3="-2.10363"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.63864"
                        y3="2.18154"
                        z3="-1.39503"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.76363"
                        y3="1.84877"
                        z3="0.73011"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.66956"
                        y3="0.43896"
                        z3="0.04487"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.26064"
                        y3="0.82107"
                        z3="-1.67063"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.24541"
                        y3="2.3927"
                        z3="-0.75163"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.53788"
                        y3="1.27772"
                        z3="-0.50159"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.68516"
                        y3="1.25624"
                        z3="1.05234"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.75092"
                        y3="-0.20649"
                        z3="0.05897"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C10H16O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</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/C10H16O4/c1-2-12-9(11)8-3-4-10(7-8)13-5-6-14-10/h8H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,9,8,10,11,6,7,12,5,4,3,1,2/E:(5,6)(13,14)/CRV:9.3,11.1/rA:30OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s5;s7s8;s1;s2s10;s3s4s7;s3;s13;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2207.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=000245433.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000245433</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">5 10 5 11 12 13 12 6 8 7 15 16 9 12 17 9 18 19 20 21 11 22 23 24 25 14 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4396 1.4449 1.4414 1.4451 1.3767 1.4629 1.2082 1.5373 1.5312 1.5376 1.1057 1.1075 1.5478 1.5198 1.1176 1.5328 1.1082 1.105 1.1046 1.1082 1.5341 1.1024 1.102 1.1019 1.1024 1.5146 1.1048 1.105 1.0961 1.0972 1.1008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 5 12 1 1 1 2 2 6 5 5 5 7 7 15 6 6 6 9 9 12 5 5 5 9 9 18 7 7 7 8 8 20 1 1 1 11 11 22 2 2 2 10 10 24 3 3 4 3 3 3 14 14 26 13 13 13 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">10 11 13 2 6 8 6 8 8 7 15 16 15 16 16 9 12 17 12 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 4 7 7 14 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">110.3334 110.3787 118.0568 106.1266 111.1786 109.5429 110.5592 109.9687 109.4175 106.3282 109.9749 110.9448 111.1413 112.274 106.232 106.9754 112.0884 110.1728 110.356 110.3694 106.9128 106.3094 109.5466 110.57 111.7227 112.2389 106.4856 107.3435 109.8474 111.2729 110.7344 111.2189 106.4573 105.3889 105.0619 106.9026 114.3503 113.8878 110.4357 105.452 106.7294 105.2174 113.9368 114.2549 110.4413 121.7942 109.3175 128.8534 109.8804 108.5027 100.8201 112.6353 113.3172 110.9574 111.4802 111.6033 111.0374 107.8466 107.4391 107.2216</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">10 10 10 5 5 5 11 11 11 5 5 5 13 13 12 12 12 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 6 6 6 5 5 5 15 15 15 16 16 16 6 6 6 12 12 12 17 17 17 6 6 9 9 17 17 5 5 5 18 18 18 19 19 19 1 1 1 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">5 5 5 10 10 10 5 5 5 11 11 11 12 12 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">2 6 8 11 22 23 1 6 8 10 24 25 4 7 14 26 27 7 15 16 7 15 16 7 15 16 9 18 19 9 18 19 9 18 19 9 12 17 9 12 17 9 12 17 8 20 21 8 20 21 8 20 21 3 4 3 4 3 4 7 20 21 7 20 21 7 20 21 2 24 25 2 24 25 2 24 25 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">15.523 -104.7463 134.1993 -10.4946 -131.6211 111.0126 -14.5549 106.1157 -132.9499 8.1227 -113.3864 129.2461 0.5808 178.6102 -78.0781 45.4656 162.0782 -116.3205 123.2575 6.0261 126.0689 5.6469 -111.5845 4.8074 -115.6146 127.1541 129.4099 8.5394 -108.5173 -114.3222 124.8074 7.7507 7.2959 -113.5746 129.3688 -14.9488 106.1415 -134.9396 104.7168 -134.193 -15.274 -136.4504 -15.3601 103.5588 19.7336 -100.7338 141.6368 -102.4487 137.0839 19.4545 139.5982 19.1308 -98.4985 48.7978 -133.353 167.918 -14.2328 -72.0253 105.8239 -16.5413 103.3623 -138.4782 102.9192 -137.1772 -19.0178 -137.5482 -17.6446 100.5148 1.4118 118.1205 -113.6275 116.2722 -127.019 1.2329 -115.4415 1.2673 129.5193 -171.5276 -50.8601 68.7096 67.3808 -171.9517 -52.382 -59.6122 61.0553 -179.375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 34272 LenC2= 6271 LenP2D= 21091.</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= 172 RedAO= T EigKep= 2.64D-03 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 46 out of a maximum of 180</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="84">0.00034 0.00263 0.00323 0.00415 0.00533 0.00885 0.01828 0.02032 0.02238 0.02489 0.03908 0.04220 0.04422 0.04519 0.04721 0.05008 0.05055 0.05080 0.05289 0.05461 0.05546 0.05613 0.05711 0.05750 0.05877 0.06064 0.06286 0.06616 0.06857 0.07208 0.07341 0.08663 0.09059 0.09690 0.10393 0.10653 0.11211 0.11375 0.11452 0.11735 0.13282 0.13766 0.14086 0.15965 0.15977 0.16588 0.19152 0.19681 0.21520 0.22682 0.23577 0.25382 0.25566 0.26418 0.26838 0.27299 0.28376 0.28931 0.30163 0.31068 0.31488 0.31731 0.32225 0.32819 0.32848 0.32959 0.33111 0.33136 0.33161 0.33306 0.33382 0.33462 0.33530 0.33704 0.33811 0.33996 0.34124 0.34522 0.35786 0.37834 0.39127 0.49199 0.56951 0.95615</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.51755253D-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">0.00237700 0.00000361 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000362 0.00000263 0.00000263</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">2.81351 2.79471 2.80964 2.79270 2.64289 2.82735 2.36840 2.93296 2.92208 2.95123 2.08491 2.08029 2.93503 2.89018 2.08958 2.92251 2.08632 2.08414 2.08973 2.08252 2.90673 2.08208 2.09370 2.08074 2.09478 2.89378 2.08639 2.08216 2.09002 2.08579 2.08412 1.87767 1.85810 2.03591 1.84404 1.98790 1.90524 1.88318 1.98004 1.86627 1.84838 1.88602 1.94218 1.91681 1.97315 1.89534 1.80970 1.96555 1.92064 1.94562 1.96573 1.85898 1.83211 1.89054 1.93870 1.91845 1.98653 1.89510 1.80545 1.90553 1.95869 1.93162 1.96170 1.89932 1.78759 1.87244 1.93149 1.99687 1.94276 1.92657 1.77999 1.87047 1.93464 2.00126 1.94250 1.92826 2.14671 1.92650 2.20986 1.93126 1.89427 1.80888 1.94294 1.95668 1.92459 1.91548 1.93564 1.93236 1.88893 1.88780 1.90245 0.12783 -1.93599 2.26298 -0.50272 -2.61073 1.56968 0.32105 2.45356 -1.76543 -0.62287 -2.73128 1.44647 -0.00377 3.12285 -1.51495 0.62178 2.66762 -2.02632 2.20375 0.12437 2.21563 0.16251 -1.91687 0.07986 -1.97326 2.23054 2.49520 0.44637 -1.63348 -1.73680 2.49756 0.41770 0.33715 -1.71168 2.49165 -0.46293 1.64266 -2.56936 1.56948 -2.60811 -0.53694 -2.59394 -0.48834 1.58282 0.67065 -1.38657 2.78932 -1.44837 2.77760 0.67030 2.74633 0.68911 -1.41819 1.05650 -2.10074 3.08220 -0.07503 -1.05039 2.07556 -0.62504 1.41389 -2.74167 1.40467 -2.83958 -0.71196 -2.74858 -0.70965 1.41797 0.68523 2.70004 -1.37851 2.70500 -1.56338 0.64126 -1.37921 0.63559 2.84023 -3.05997 -0.97377 1.14047 1.11517 -3.08182 -0.96757 -1.05003 1.03618 -3.13276</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">-0.00001 -0.00001 -0.00006 -0.00009 0.00003 -0.00002 0.00003 -0.00009 0.00009 0.00005 -0.00002 0.00001 -0.00004 -0.00006 0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 0.00010 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00006 0.00004 -0.00006 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">0.00016 -0.00008 -0.00003 -0.00014 0.00006 -0.00002 0.00006 -0.00006 0.00024 0.00010 -0.00004 -0.00005 0.00008 -0.00010 -0.00004 0.00007 -0.00007 -0.00004 -0.00008 0.00002 0.00002 -0.00003 0.00020 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00015 0.00047 -0.00021 -0.00002 -0.00030 -0.00001 -0.00022 0.00053 0.00003 -0.00023 0.00008 0.00020 -0.00023 0.00029 -0.00011 -0.00013 0.00016 -0.00048 0.00026 0.00001 0.00015 0.00000 -0.00007 -0.00009 -0.00011 0.00024 0.00002 -0.00021 -0.00006 0.00023 0.00016 -0.00003 -0.00009 0.00002 0.00021 0.00009 -0.00003 -0.00022 -0.00004 0.00014 -0.00030 0.00029 -0.00006 0.00008 -0.00013 -0.00017 0.00003 0.00014 -0.00022 -0.00002 0.00014 -0.00004 0.00008 0.00007 -0.00008 -0.00002 0.00000 0.00001 0.00004 0.00005 0.00211 0.00256 0.00273 -0.00116 -0.00123 -0.00136 -0.00223 -0.00272 -0.00251 0.00153 0.00165 0.00183 -0.00060 -0.00074 -0.00023 -0.00043 -0.00029 0.00150 0.00185 0.00182 0.00185 0.00219 0.00217 0.00133 0.00167 0.00165 -0.00116 -0.00099 -0.00092 -0.00086 -0.00069 -0.00062 -0.00081 -0.00064 -0.00057 -0.00135 -0.00103 -0.00105 -0.00149 -0.00117 -0.00120 -0.00161 -0.00129 -0.00132 0.00084 0.00080 0.00080 0.00060 0.00055 0.00055 0.00020 0.00016 0.00016 -0.00130 -0.00145 -0.00119 -0.00133 -0.00091 -0.00105 0.00001 -0.00010 -0.00012 -0.00012 -0.00023 -0.00026 -0.00001 -0.00012 -0.00014 -0.00024 -0.00054 -0.00070 0.00001 -0.00028 -0.00044 -0.00026 -0.00055 -0.00071 0.00032 0.00027 0.00032 0.00052 0.00047 0.00052 0.00040 0.00035 0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">-0.00023 -0.00009 -0.00025 -0.00016 0.00008 -0.00005 0.00000 -0.00023 0.00010 0.00011 0.00002 0.00009 -0.00026 -0.00024 0.00006 -0.00005 0.00010 -0.00004 0.00006 0.00000 -0.00004 -0.00003 0.00010 0.00000 0.00007 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00010 0.00003 0.00015 0.00022 -0.00008 0.00011 0.00012 -0.00014 -0.00024 0.00035 0.00019 -0.00013 -0.00009 -0.00006 -0.00023 -0.00008 0.00016 0.00020 0.00002 -0.00005 -0.00024 -0.00011 0.00011 -0.00004 -0.00005 0.00017 -0.00008 0.00010 -0.00033 0.00024 -0.00027 0.00023 0.00000 0.00011 0.00002 -0.00007 0.00003 0.00004 -0.00012 0.00008 0.00003 -0.00006 0.00017 -0.00001 -0.00020 0.00021 -0.00015 -0.00006 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00006 0.00002 -0.00001 -0.00005 -0.00004 0.00012 -0.00013 0.00014 0.00016 0.00006 0.00023 -0.00035 -0.00025 -0.00055 0.00047 0.00023 0.00048 0.00003 -0.00010 0.00010 0.00011 0.00014 -0.00132 -0.00148 -0.00124 -0.00163 -0.00179 -0.00155 -0.00140 -0.00156 -0.00132 0.00102 0.00108 0.00113 0.00128 0.00134 0.00139 0.00119 0.00125 0.00131 0.00105 0.00111 0.00105 0.00141 0.00147 0.00142 0.00101 0.00107 0.00101 -0.00033 0.00008 0.00014 -0.00049 -0.00008 -0.00002 -0.00017 0.00024 0.00030 -0.00084 -0.00097 -0.00083 -0.00096 -0.00103 -0.00116 -0.00063 -0.00108 -0.00111 -0.00058 -0.00103 -0.00106 -0.00060 -0.00105 -0.00108 -0.00035 -0.00019 -0.00032 -0.00024 -0.00008 -0.00021 -0.00034 -0.00018 -0.00031 -0.00019 -0.00015 -0.00015 -0.00021 -0.00018 -0.00018 -0.00022 -0.00019 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">-0.00007 -0.00017 -0.00029 -0.00030 0.00013 -0.00007 0.00005 -0.00029 0.00034 0.00021 -0.00001 0.00003 -0.00018 -0.00034 0.00002 0.00002 0.00003 -0.00009 -0.00002 0.00002 -0.00001 -0.00007 0.00031 -0.00002 0.00009 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00025 0.00049 -0.00006 0.00020 -0.00038 0.00010 -0.00010 0.00038 -0.00020 0.00013 0.00027 0.00006 -0.00033 0.00022 -0.00034 -0.00021 0.00032 -0.00028 0.00028 -0.00004 -0.00008 -0.00010 0.00004 -0.00014 -0.00016 0.00040 -0.00005 -0.00010 -0.00039 0.00047 -0.00012 0.00020 -0.00008 0.00014 0.00023 0.00001 0.00000 -0.00018 -0.00016 0.00021 -0.00027 0.00024 0.00012 0.00007 -0.00033 0.00004 -0.00012 0.00008 -0.00025 0.00001 0.00014 -0.00003 0.00005 0.00009 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00223 0.00244 0.00286 -0.00100 -0.00117 -0.00113 -0.00258 -0.00298 -0.00306 0.00200 0.00188 0.00231 -0.00057 -0.00084 -0.00013 -0.00032 -0.00015 0.00018 0.00036 0.00058 0.00022 0.00040 0.00062 -0.00007 0.00011 0.00033 -0.00014 0.00008 0.00021 0.00042 0.00064 0.00077 0.00039 0.00061 0.00074 -0.00030 0.00008 0.00000 -0.00008 0.00030 0.00022 -0.00060 -0.00022 -0.00030 0.00051 0.00087 0.00094 0.00011 0.00047 0.00053 0.00004 0.00040 0.00046 -0.00214 -0.00242 -0.00201 -0.00229 -0.00194 -0.00222 -0.00062 -0.00117 -0.00123 -0.00071 -0.00126 -0.00132 -0.00062 -0.00117 -0.00122 -0.00059 -0.00072 -0.00102 -0.00022 -0.00036 -0.00065 -0.00060 -0.00073 -0.00103 0.00013 0.00012 0.00017 0.00031 0.00029 0.00034 0.00018 0.00016 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">2.81344 2.79454 2.80935 2.79240 2.64302 2.82727 2.36845 2.93267 2.92242 2.95145 2.08490 2.08032 2.93485 2.88984 2.08961 2.92252 2.08636 2.08406 2.08971 2.08255 2.90672 2.08202 2.09400 2.08072 2.09487 2.89380 2.08637 2.08217 2.09003 2.08578 2.08416 1.87742 1.85859 2.03584 1.84425 1.98752 1.90534 1.88308 1.98042 1.86607 1.84851 1.88628 1.94224 1.91648 1.97337 1.89500 1.80949 1.96587 1.92036 1.94590 1.96569 1.85890 1.83200 1.89057 1.93857 1.91829 1.98693 1.89505 1.80535 1.90514 1.95915 1.93150 1.96189 1.89924 1.78773 1.87267 1.93151 1.99688 1.94258 1.92641 1.78020 1.87020 1.93488 2.00138 1.94257 1.92793 2.14675 1.92638 2.20994 1.93101 1.89428 1.80902 1.94291 1.95673 1.92468 1.91542 1.93568 1.93238 1.88894 1.88779 1.90246 0.13006 -1.93355 2.26584 -0.50372 -2.61191 1.56855 0.31847 2.45059 -1.76849 -0.62087 -2.72940 1.44878 -0.00434 3.12202 -1.51509 0.62146 2.66747 -2.02614 2.20411 0.12495 2.21585 0.16291 -1.91625 0.07979 -1.97315 2.23087 2.49507 0.44646 -1.63327 -1.73638 2.49820 0.41847 0.33754 -1.71107 2.49238 -0.46323 1.64274 -2.56936 1.56941 -2.60780 -0.53672 -2.59454 -0.48856 1.58252 0.67116 -1.38570 2.79025 -1.44826 2.77807 0.67083 2.74637 0.68951 -1.41773 1.05435 -2.10316 3.08019 -0.07732 -1.05233 2.07334 -0.62565 1.41272 -2.74290 1.40396 -2.84085 -0.71328 -2.74919 -0.71082 1.41675 0.68464 2.69931 -1.37953 2.70478 -1.56374 0.64061 -1.37981 0.63486 2.83920 -3.05984 -0.97365 1.14064 1.11547 -3.08152 -0.96723 -1.04985 1.03634 -3.13255</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">0.000102 0.000023 0.009741 0.002378</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">-4.975729e-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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">5 10 5 11 12 13 12 6 8 7 15 16 9 12 17 9 18 19 20 21 11 22 23 24 25 14 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4888 1.4789 1.4868 1.4778 1.3986 1.4962 1.2533 1.5521 1.5463 1.5617 1.1033 1.1008 1.5532 1.5294 1.1058 1.5465 1.104 1.1029 1.1058 1.102 1.5382 1.1018 1.1079 1.1011 1.1085 1.5313 1.1041 1.1018 1.106 1.1038 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 5 12 1 1 1 2 2 6 5 5 5 7 7 15 6 6 6 9 9 12 5 5 5 9 9 18 7 7 7 8 8 20 1 1 1 11 11 22 2 2 2 10 10 24 3 3 4 3 3 3 14 14 26 13 13 13 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">10 11 13 2 6 8 6 8 8 7 15 16 15 16 16 9 12 17 12 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 4 7 7 14 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">107.5824 106.4613 116.6488 105.6559 113.8985 109.1624 107.8984 113.4477 106.9293 105.9042 108.0607 111.2788 109.8249 113.0531 108.5951 103.6879 112.6177 110.0445 111.4756 112.6278 106.5118 104.972 108.3197 111.0795 109.9189 113.8199 108.5812 103.4444 109.1786 112.2244 110.6736 112.3969 108.8229 102.4214 107.2826 110.6663 114.4123 111.3122 110.3844 101.9857 107.1699 110.8466 114.6639 111.2972 110.4809 122.9974 110.3805 126.6158 110.6528 108.5334 103.6413 111.3223 112.1093 110.271 109.7492 110.9042 110.7162 108.2279 108.1628 109.0022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">10 10 10 5 5 5 11 11 11 5 5 5 13 13 12 12 12 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 6 6 6 5 5 5 15 15 15 16 16 16 6 6 6 12 12 12 17 17 17 6 6 9 9 17 17 5 5 5 18 18 18 19 19 19 1 1 1 22 22 22 23 23 23 3 3 3 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">5 5 5 10 10 10 5 5 5 11 11 11 12 12 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">2 6 8 11 22 23 1 6 8 10 24 25 4 7 14 26 27 7 15 16 7 15 16 7 15 16 9 18 19 9 18 19 9 18 19 9 12 17 9 12 17 9 12 17 8 20 21 8 20 21 8 20 21 3 4 3 4 3 4 7 20 21 7 20 21 7 20 21 2 24 25 2 24 25 2 24 25 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">7.3239 -110.9239 129.6592 -28.8038 -149.584 89.9363 18.3951 140.5788 -101.1516 -35.6879 -156.4909 82.8768 -0.2161 178.9262 -86.8004 35.6252 152.8433 -116.0993 126.2657 7.1259 126.9462 9.3112 -109.8286 4.5756 -113.0594 127.8008 142.9647 25.5754 -93.5916 -99.511 143.0996 23.9326 19.3172 -98.0722 142.7608 -26.524 94.1177 -147.2133 89.9247 -149.4335 -30.7646 -148.6215 -27.9798 90.6891 38.4254 -79.4447 159.816 -82.9853 159.1446 38.4053 157.3532 39.4831 -81.2562 60.5328 -120.3634 176.5971 -4.2991 -60.1829 118.9209 -35.8119 81.0102 -157.0863 80.4819 -162.696 -40.7925 -157.4819 -40.6598 81.2437 39.2607 154.7006 -78.9829 154.9852 -89.5749 36.7416 -79.0231 36.4168 162.7332 -175.3235 -55.7929 65.3444 63.8943 -176.575 -55.4378 -60.162 59.3686</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.816503"
                                 y3="0.307605"
                                 z3="-1.193987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.847361"
                                 y3="0.01398"
                                 z3="0.84412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.221112"
                                 y3="0.937717"
                                 z3="0.143753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.39167"
                                 y3="-1.225029"
                                 z3="-0.489546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.61067"
                                 y3="-0.202953"
                                 z3="0.136195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.452314"
                                 y3="0.524992"
                                 z3="0.837445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.632755"
                                 y3="-0.534193"
                                 z3="1.092262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.303187"
                                 y3="-1.701445"
                                 z3="0.067804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.031891"
                                 y3="-1.918255"
                                 z3="0.896265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.989958"
                                 y3="1.149799"
                                 z3="-1.232528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.688513"
                                 y3="0.936651"
                                 z3="0.116529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.816008"
                                 y3="-0.377974"
                                 z3="0.151434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.374825"
                                 y3="1.297612"
                                 z3="-0.680487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.654802"
                                 y3="0.889373"
                                 z3="0.01878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.805205"
                                 y3="0.97059"
                                 z3="1.7859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.081249"
                                 y3="1.365853"
                                 z3="0.219547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.029497"
                                 y3="-0.436982"
                                 z3="2.132584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.160407"
                                 y3="-2.002798"
                                 z3="-0.989062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.156571"
                                 y3="-2.290704"
                                 z3="0.44935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.276051"
                                 y3="-2.359578"
                                 z3="1.878997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.656799"
                                 y3="-2.627749"
                                 z3="0.39587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.56667"
                                 y3="0.797868"
                                 z3="-2.103626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.638641"
                                 y3="2.181542"
                                 z3="-1.395034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.763632"
                                 y3="1.848773"
                                 z3="0.730111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.669559"
                                 y3="0.438963"
                                 z3="0.044868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.260643"
                                 y3="0.821068"
                                 z3="-1.670628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.24541"
                                 y3="2.392703"
                                 z3="-0.751633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.537884"
                                 y3="1.277718"
                                 z3="-0.501592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.685156"
                                 y3="1.25624"
                                 z3="1.052337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.750923"
                                 y3="-0.206489"
                                 z3="0.058971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16O4/c1-2-12-9(11)8-3-4-10(7-8)13-5-6-14-10/h8H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,9,8,10,11,6,7,12,5,4,3,1,2/E:(5,6)(13,14)/CRV:9.3,11.1/rA:30OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s5;s7s8;s1;s2s10;s3s4s7;s3;s13;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.302773 0.000000 4.299875 5.199348 0.000000 4.533644 5.546283 2.260006 0.000000 1.439591 1.441396 3.997967 4.177908 0.000000 2.456621 2.448965 2.792625 3.593289 1.537350 0.000000 3.454623 3.531752 2.364121 2.464377 2.461044 1.537589 0.000000 2.427322 2.435123 4.403593 3.766906 1.531242 2.504666 2.481907 0.000000 3.536728 3.415131 3.714683 2.876575 2.452042 2.479853 1.547836 1.532823 0.000000 1.444913 2.371262 5.393921 5.929060 2.367652 3.333888 4.622178 3.558884 4.763914 0.000000 2.370142 1.445077 5.909688 6.481421 2.369919 3.340983 4.667847 3.556923 4.704185 1.534068 0.000000 3.933867 4.730798 1.376667 1.208199 3.431179 2.535990 1.519753 3.389387 2.518327 5.229412 5.659435 0.000000 5.309772 6.533585 1.462857 2.714179 5.270088 4.189040 3.743941 5.606967 4.943042 6.390388 7.117322 2.435075 0.000000 6.609618 7.598023 2.437376 3.138608 6.361061 5.185134 4.399519 6.497105 5.533340 7.750868 8.344022 3.111674 1.514587 0.000000 3.215898 2.443860 3.443301 4.496488 2.178877 1.105738 2.193909 3.215527 3.120079 3.730438 3.331879 3.370588 4.864428 5.739424 0.000000 2.475697 3.141501 2.343056 3.651138 2.192539 1.107490 2.209436 3.305219 3.353468 3.258188 3.634168 2.577820 3.571997 4.764191 1.770256 0.000000 4.440743 4.110174 2.695402 3.058120 3.318256 2.190558 1.117642 3.362082 2.202090 5.477031 5.311399 2.132378 4.052499 4.401161 2.338286 2.853714 0.000000 2.410481 3.205271 4.622182 3.670380 2.169881 3.198007 3.115147 1.108226 2.198898 3.653136 4.031626 3.577685 5.617495 6.572447 4.082600 3.738065 4.122152 0.000000 3.093123 2.438156 5.447954 4.764838 2.180545 3.314099 3.358423 1.105019 2.202888 3.919223 3.587957 4.419126 6.689461 7.529481 3.774731 4.210722 4.052233 1.773207 0.000000 4.350872 3.649162 4.485426 3.743519 3.077271 3.071912 2.185614 2.183705 1.104601 5.418727 5.061256 3.359753 5.766706 6.191074 3.373231 4.082959 2.337763 3.022439 2.363258 0.000000 4.154657 4.411213 3.901690 2.400284 3.329937 3.371186 2.206472 2.192535 1.108184 5.497307 5.627141 2.542637 4.894351 5.338199 4.125249 4.065054 2.820379 2.368721 2.833992 1.772510 0.000000 2.032458 3.133862 6.210370 6.496090 3.137575 4.292269 5.442725 4.010615 5.373205 1.102390 2.227823 5.953245 7.103480 8.491501 4.773252 4.227044 6.371427 3.856953 4.247981 6.054661 5.984983 0.000000 2.056203 3.123412 5.247110 6.142366 3.014499 3.536686 4.925839 4.359005 5.371548 1.101964 2.221893 5.365313 6.119941 7.540748 3.866036 3.132487 5.723285 4.456309 4.861597 6.076420 6.098897 1.810496 0.000000 3.141443 2.054024 6.082023 6.987386 3.032748 3.567736 5.013771 4.369953 5.305092 2.222406 1.101859 6.035367 7.297337 8.502733 3.261623 3.748844 5.492330 4.956504 4.449353 5.585103 6.300093 3.028739 2.427464 0.000000 3.113189 2.034655 6.909405 7.274299 3.126851 4.291938 5.491685 3.989277 5.271557 2.226676 1.102397 6.537685 8.122532 9.335270 4.271657 4.684253 6.132298 4.398336 3.732264 5.522569 6.156136 2.441558 3.038836 1.810477 0.000000 5.125255 6.654552 2.094328 2.517257 5.295557 4.490450 4.046738 5.496705 4.993357 6.274552 7.176215 2.616215 1.104767 2.191448 5.338639 3.877860 4.585316 5.290032 6.597245 5.935027 4.790069 6.841069 6.060395 7.494009 8.122625 0.000000 5.492383 6.732504 1.991956 3.726331 5.577381 4.436967 4.335047 6.174404 5.660444 6.376197 7.138143 3.245824 1.105004 2.199983 4.986879 3.614453 4.608264 6.228003 7.249694 6.473413 5.763906 7.125715 5.922889 7.184573 8.191352 1.820665 0.000000 7.450338 8.586053 3.396034 4.020267 7.328095 6.184019 5.466597 7.483307 6.571959 8.560065 9.253367 4.125545 2.170535 1.096099 6.749943 5.665904 5.495874 7.474391 8.534786 7.259405 6.315307 9.256872 8.274702 9.400074 10.256414 2.600192 2.561474 0.000000 6.943879 7.637105 2.645467 3.714051 6.527326 5.193698 4.430485 6.751108 5.687909 8.008702 8.431857 3.422615 2.172869 1.097157 5.546510 4.839852 4.171064 6.997088 7.730047 6.194440 5.634180 8.846629 7.777134 8.475668 9.444238 3.103732 2.572688 1.772654 0.000000 6.705616 7.641923 2.777830 2.627617 6.362063 5.311757 4.258449 6.235962 5.148448 7.964215 8.516699 2.941374 2.168586 1.100803 5.936190 5.084086 4.266381 6.266492 7.225636 5.763571 4.768422 8.652625 7.900790 8.784770 9.442578 2.503661 3.111181 1.770991 1.769372 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4601167 0.3670687 0.3304371</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-9.99276 -9.95101 -9.95089 -9.95078 -9.91370 -9.88675 -9.88625 -9.88520 -9.88111 -1.02164 -1.00118 -0.93930 -0.90686 -0.76995 -0.71172 -0.69154 -0.65404 -0.61931 -0.59201 -0.58056 -0.53459 -0.50709 -0.48570 -0.46047 -0.45185 -0.44419 -0.42540 -0.41932 -0.41330 -0.40415 -0.39080 -0.37616 -0.36828 -0.35646 -0.34791 -0.34053 -0.32802 -0.32447 -0.31545 -0.30230 -0.30127 -0.29920 -0.28759 -0.27877 -0.27276 -0.25177 -0.22278 -0.20555 -0.19769</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.03044 0.03718 0.05874 0.07143 0.08045 0.09734 0.10592 0.10774 0.11169 0.12192 0.12731 0.13399 0.13885 0.14666 0.15225 0.15840 0.16260 0.16963 0.17897 0.18432 0.18919 0.19951 0.20234 0.20878 0.21356 0.22406 0.23859 0.24283 0.24874 0.25153 0.25424 0.26794 0.27389 0.27972 0.28974 0.29845 0.30653 0.31685 0.32483 0.32874 0.33716 0.34411 0.35205 0.36737 0.38260 0.38734 0.40532 0.41268 0.42206 0.42847 0.43865 0.44545 0.45589 0.47856 0.48665 0.49172 0.53810 0.54143 0.55524 0.57080 0.58252 0.61637 0.64164 0.69897 0.73419 0.77916 0.80451 0.83650 0.84760 0.84917 0.85658 0.88763 0.89417 0.90895 0.92559 0.93180 0.93995 0.97475 0.98129 0.99838 1.01395 1.02117 1.03572 1.06762 1.07845 1.08402 1.10007 1.10673 1.11205 1.12543 1.15415 1.17210 1.19172 1.21947 1.23269 1.27516 1.35298 1.36416 1.41263 1.50277 1.68710 1.75085 1.79565 1.82485 22.38625 22.45892 22.49357 22.51186 22.58018 22.61406 22.62528 22.65196 22.68717 22.70333 41.52832 41.55904 41.58302 41.59174</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="172">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>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="172">-18.79149 -18.76079 -18.76005 -18.75391 -10.01632 -9.99276 -9.95101 -9.95089 -9.95078 -9.91370 -9.88675 -9.88625 -9.88520 -9.88111 -1.02164 -1.00118 -0.93930 -0.90686 -0.76995 -0.71172 -0.69154 -0.65404 -0.61931 -0.59201 -0.58056 -0.53459 -0.50709 -0.48570 -0.46047 -0.45185 -0.44419 -0.42540 -0.41932 -0.41330 -0.40415 -0.39080 -0.37616 -0.36828 -0.35646 -0.34791 -0.34053 -0.32802 -0.32447 -0.31545 -0.30230 -0.30127 -0.29920 -0.28759 -0.27877 -0.27276 -0.25177 -0.22278 -0.20555 -0.19769 -0.03044 0.03718 0.05874 0.07143 0.08045 0.09734 0.10592 0.10774 0.11169 0.12192 0.12731 0.13399 0.13885 0.14666 0.15225 0.15840 0.16260 0.16963 0.17897 0.18432 0.18919 0.19951 0.20234 0.20878 0.21356 0.22406 0.23859 0.24283 0.24874 0.25153 0.25424 0.26794 0.27389 0.27972 0.28974 0.29845 0.30653 0.31685 0.32483 0.32874 0.33716 0.34411 0.35205 0.36737 0.38260 0.38734 0.40532 0.41268 0.42206 0.42847 0.43865 0.44545 0.45589 0.47856 0.48665 0.49172 0.53810 0.54143 0.55524 0.57080 0.58252 0.61637 0.64164 0.69897 0.73419 0.77916 0.80451 0.83650 0.84760 0.84917 0.85658 0.88763 0.89417 0.90895 0.92559 0.93180 0.93995 0.97475 0.98129 0.99838 1.01395 1.02117 1.03572 1.06762 1.07845 1.08402 1.10007 1.10673 1.11205 1.12543 1.15415 1.17210 1.19172 1.21947 1.23269 1.27516 1.35298 1.36416 1.41263 1.50277 1.68710 1.75085 1.79565 1.82485 22.38625 22.45892 22.49357 22.51186 22.58018 22.61406 22.62528 22.65196 22.68717 22.70333 41.52832 41.55904 41.58302 41.59174</array>
                     <matrix cols="172"
                             dataType="xsd:double"
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                             dictRef="g:totaloccup"
                             rows="172">1.13233 0.85936 0.94217 0.90879 1.13684 1.22056 1.08435 0.32991 0.35333 0.31035 1.13232 0.85936 0.94166 0.90819 1.02344 1.22659 1.19194 0.20676 0.37153 0.41864 1.13233 0.85933 0.94660 0.88338 1.13335 1.11002 1.20228 0.33053 0.25624 0.41013 1.13243 0.85923 0.97267 0.82912 1.15668 1.19074 1.06970 0.34690 0.32840 0.32015 1.17465 0.81378 0.77833 0.39408 0.80868 0.92001 0.71403 -0.01316 0.04296 -0.00166 1.17425 0.81411 0.72459 0.65061 0.86365 0.89325 0.92909 0.07951 0.15985 0.21331 1.17429 0.81401 0.72463 0.60852 0.86587 0.87653 0.89903 0.05509 0.02462 0.17020 1.17425 0.81416 0.72523 0.63563 0.90002 0.85755 0.92943 0.15594 0.10219 0.22787 1.17426 0.81424 0.72188 0.63388 0.88331 0.87523 0.91438 0.12778 0.13619 0.19828 1.17439 0.81417 0.75047 0.59790 0.78118 0.89374 0.93264 0.09887 0.15607 0.13274 1.17439 0.81416 0.75037 0.59681 0.88477 0.87210 0.85038 0.13497 0.15268 0.09830 1.17459 0.81388 0.80791 0.23056 0.86080 0.79870 0.80741 0.08170 0.08122 0.13208 1.17441 0.81420 0.75252 0.58920 0.76739 0.94651 0.87462 0.04035 0.17592 0.12412 1.17419 0.81439 0.72800 0.66820 0.88103 0.93929 0.91508 0.13755 0.23084 0.19530 0.51019 0.25140 0.50559 0.23478 0.50758 0.23261 0.50790 0.24300 0.50988 0.24298 0.51639 0.26042 0.50854 0.23456 0.51674 0.25492 0.51835 0.26529 0.51827 0.26519 0.51713 0.25705 0.51146 0.26140 0.51582 0.26767 0.51115 0.26840 0.51096 0.26203 0.50868 0.23353</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8367 2.6033 0.3088</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7518</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.6535 -81.3677 -84.3112</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6744 4.3172 -3.4980</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7907 -1.9235 -4.8671 1.6744 4.3172 -3.4980</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.3246 0.6214 -10.5788 -17.2149 37.6284 -25.0706 1.8967 -0.5808 -5.2073 -7.3896</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3081.8148 -689.7644 -391.2262 -15.1442 34.0616 -29.7476 68.1194 5.8022 74.5329 -662.4464 -630.7250 -179.6241 0.6390 -6.1635 -15.6667</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="-1.787095"
                                 y3="0.688138"
                                 z3="-1.108479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.857392"
                                 y3="0.124267"
                                 z3="0.930754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.382579"
                                 y3="0.928303"
                                 z3="0.264486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.081895"
                                 y3="-1.160618"
                                 z3="-0.72642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.573678"
                                 y3="-0.00486"
                                 z3="0.191856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.455612"
                                 y3="0.625701"
                                 z3="1.064323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.654851"
                                 y3="-0.465091"
                                 z3="1.190928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.162707"
                                 y3="-1.47129"
                                 z3="-0.075959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.119835"
                                 y3="-1.800056"
                                 z3="1.017691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.103803"
                                 y3="1.358649"
                                 z3="-1.046541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.887259"
                                 y3="0.460116"
                                 z3="-0.074519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.751578"
                                 y3="-0.313169"
                                 z3="0.135835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.500631"
                                 y3="1.214668"
                                 z3="-0.687601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.826249"
                                 y3="0.67668"
                                 z3="-0.141471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.88026"
                                 y3="0.844545"
                                 z3="2.058821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.088302"
                                 y3="1.565808"
                                 z3="0.624855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.152634"
                                 y3="-0.386717"
                                 z3="2.175192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.691275"
                                 y3="-1.52301"
                                 z3="-1.07294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.041693"
                                 y3="-2.137373"
                                 z3="-0.067874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.620266"
                                 y3="-2.055899"
                                 z3="1.970052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.542778"
                                 y3="-2.632123"
                                 z3="0.72948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.507827"
                                 y3="1.381875"
                                 z3="-2.071317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.000287"
                                 y3="2.387658"
                                 z3="-0.649115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.708383"
                                 y3="0.965113"
                                 z3="0.457562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.257346"
                                 y3="-0.454004"
                                 z3="-0.580698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.255055"
                                 y3="0.761237"
                                 z3="-1.663851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.499974"
                                 y3="2.313697"
                                 z3="-0.76617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.653856"
                                 y3="0.969112"
                                 z3="-0.814354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.034917"
                                 y3="1.087861"
                                 z3="0.861351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.805124"
                                 y3="-0.424321"
                                 z3="-0.08088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16O4/c1-2-12-9(11)8-3-4-10(7-8)13-5-6-14-10/h8H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,9,8,10,11,6,7,12,5,4,3,1,2/E:(5,6)(13,14)/CRV:9.3,11.1/rA:30OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s5;s7s8;s1;s2s10;s3s4s7;s3;s13;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.371067 0.000000 4.396463 5.343003 0.000000 4.304991 5.365977 2.331501 0.000000 1.488847 1.486797 4.065468 3.942362 0.000000 2.549081 2.457199 2.964226 3.582825 1.552056 0.000000 3.546873 3.570838 2.405179 2.489263 2.485216 1.561725 0.000000 2.473679 2.535986 4.294531 3.323712 1.546298 2.489498 2.433301 0.000000 3.673073 3.347356 3.778007 2.880697 2.453241 2.449330 1.553152 1.546525 0.000000 1.478899 2.343952 5.657241 5.774136 2.394591 3.464950 4.739175 3.566291 4.810668 0.000000 2.351969 1.477834 6.296427 6.219530 2.374830 3.619473 4.805011 3.339687 4.527117 1.538177 0.000000 3.882414 4.697431 1.398558 1.253301 3.339988 2.572014 1.529416 3.143114 2.547684 5.269508 5.695499 0.000000 5.330517 6.650752 1.496167 2.767003 5.292381 4.366689 3.801174 5.416198 5.010425 6.615748 7.451586 2.464045 0.000000 6.683678 7.777736 2.489908 3.353999 6.444739 5.417988 4.525427 6.362835 5.651692 8.010616 8.716456 3.241959 1.531324 0.000000 3.298272 2.387548 3.724617 4.533498 2.165150 1.103288 2.196578 3.162301 2.942127 3.853793 3.706881 3.459010 5.183824 6.118310 0.000000 2.580823 3.136794 2.577117 3.737525 2.204729 1.100841 2.235457 3.296885 3.388858 3.453944 4.017929 2.674856 3.837483 5.052783 1.789882 0.000000 4.536498 4.229662 2.625421 3.143533 3.392965 2.201244 1.105761 3.406580 2.226323 5.616326 5.583803 2.126763 4.033993 4.471374 2.379540 2.784927 0.000000 2.468048 3.379404 4.152857 2.818133 2.164053 3.039802 2.838370 1.104036 2.184956 3.758317 3.891523 2.982011 5.021498 6.012432 3.930517 3.575876 3.904040 0.000000 3.021786 2.603390 5.392867 4.288555 2.198661 3.381139 3.413569 1.102882 2.232884 3.782596 3.186394 4.214039 6.506734 7.422462 3.842342 4.243720 4.277835 1.791990 0.000000 4.285858 3.292111 4.564153 3.920990 2.877105 2.835213 2.182573 2.195945 1.105839 5.189116 4.602592 3.468012 5.894193 6.449034 2.913426 3.899910 2.443650 3.090115 2.486008 0.000000 4.453149 4.381707 4.034566 2.579506 3.416276 3.423788 2.218450 2.214712 1.102024 5.690173 5.462014 2.681634 5.055177 5.482231 3.984897 4.246391 2.739317 2.449844 2.749553 1.795474 0.000000 2.090275 3.319198 6.352841 6.286335 3.284193 4.440727 5.601912 4.197808 5.580783 1.101790 2.231773 5.950297 7.145705 8.583614 4.924518 4.358478 6.548332 4.167503 4.306790 6.040610 6.353271 0.000000 2.138041 2.763936 5.651515 6.198775 2.909740 3.537758 4.988383 4.312387 5.349036 1.107937 2.198248 5.521851 6.606006 8.027441 3.769433 3.283001 5.737649 4.561194 4.661829 5.680645 6.296986 1.814348 0.000000 3.326128 2.087367 7.093686 7.213072 3.292085 4.309225 5.598892 4.335033 5.386527 2.234250 1.101080 6.593073 8.292260 9.557785 4.151276 4.661971 6.255335 4.966926 4.124650 5.303474 6.370929 2.830240 2.483135 0.000000 2.772216 2.139802 6.834743 6.380165 2.828541 4.280776 5.221921 3.296425 4.635267 2.198494 1.108511 6.053133 7.936126 9.164227 4.478615 4.786850 6.071848 3.755255 2.829459 4.722366 5.431571 2.480761 3.108041 1.815299 0.000000 5.073170 6.670811 2.123113 2.438977 5.229456 4.607641 4.051506 5.198288 5.014058 6.416623 7.323203 2.579469 1.104070 2.189393 5.564716 4.130804 4.525066 4.597878 6.245368 6.013287 4.959776 6.803513 6.542495 8.243683 7.686755 0.000000 5.541905 6.934642 2.056730 3.752785 5.659988 4.674045 4.432451 6.045090 5.762650 6.678368 7.647572 3.281908 1.101834 2.197517 5.415296 3.920460 4.631829 5.690431 7.142108 6.599746 5.953412 7.188948 6.501735 8.407932 8.238360 1.809958 0.000000 7.452060 8.729290 3.444824 4.159614 7.361951 6.401012 5.573881 7.277797 6.660345 8.769393 9.583283 4.216026 2.170885 1.105993 7.139001 5.949768 5.571055 6.821893 8.332404 7.501214 6.440142 9.256714 8.771189 10.440009 10.015577 2.553253 2.539574 0.000000 7.111952 7.951219 2.723345 4.036957 6.731700 5.513683 4.658891 6.770403 5.910667 8.363740 8.993061 3.642742 2.183888 1.103751 6.040071 5.150897 4.355763 6.583875 7.832241 6.564567 5.833951 9.036895 8.278616 9.752436 9.529061 3.106644 2.550990 1.790300 0.000000 6.763940 7.748452 2.795996 2.893931 6.398394 5.485379 4.340959 6.058976 5.230175 8.164718 8.737265 3.063244 2.180848 1.102869 6.205799 5.329568 4.293245 5.692250 7.057877 6.025216 4.868128 8.736667 8.315922 9.629500 9.076291 2.512780 3.109627 1.788850 1.796468 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5213062 0.3525662 0.3243971</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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 34272 LenC2= 6256 LenP2D= 21023.</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= 172 RedAO= T EigKep= 2.37D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30.</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">-690.367115952300</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.469871650346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102755698046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.563742347391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093870697045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.913464056676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.650278290716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.594952152908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.681488096233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.661586884715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066634731807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.663865805720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002278921005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.664113626212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000247820492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.664132196035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018569823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.664076086553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000056109482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.664076260591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.664076396171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.664076558509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.664076584339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.664076584969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.664076585067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.664076585069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-690.664076585</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">6.881992724235e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.557118780909e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.207769928523e+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=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   939524096 MDV=   828729790</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729790 LenY=   828699765</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.29164747e-01 1.02420557e+00 1.21489851e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009743732 -0.008668936 -0.018930499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007231699 -0.012055077 0.017357974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009978036 0.014641740 0.009920567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027108539 -0.053123514 -0.035665345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004504838 -0.003202631 0.003088375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002188280 0.011653956 0.005305613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007402626 -0.006869434 0.006057712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001206900 -0.009323233 -0.004239819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004721542 -0.014511020 0.007365659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000538437 0.007769077 -0.013347755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012340722 0.003692363 0.008291595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023386681 0.036919686 0.032172993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001525460 0.008463473 -0.004439281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008490917 -0.006194585 0.002044029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001391385 -0.003614443 -0.000509344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000961654 -0.004335593 0.001271883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000093084 0.000079057 -0.007493119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001048850 0.004016181 0.002316200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000311677 0.003250677 0.000115165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000772529 0.001023085 0.000757842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324506 0.003281213 0.002223683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005249541 0.004854215 0.000372571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006340554 0.005583457 0.000216365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004627264 0.006016572 -0.003946920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003741559 0.005242226 -0.003499913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002703258 0.001000331 -0.000904586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006034644 -0.001132491 -0.004320686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004135684 0.003080415 -0.003784899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257923 0.004124989 0.003636281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000675633 -0.001661757 -0.001432340</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053123514</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011142413</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">-690.683922060125</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683941448036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019387911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683941294830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000153206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683941595207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683941617196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683941629145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683941629717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683941629789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683941629788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-690.683941630</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.874385230994e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.537539896298e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.198482182967e+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=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   939524096 MDV=   828729790</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729790 LenY=   828699765</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=  14878 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="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">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>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-18.798717 -18.769112 -18.765239 -18.755537 -10.021380 -9.995571 -9.952632 -9.951544 -9.950316 -9.918646 -9.895137 -9.892502 -9.891971 -9.885923 -1.000119 -0.979244 -0.923387 -0.891901 -0.769124 -0.704388 -0.687611 -0.652082 -0.619121 -0.588690 -0.569646 -0.535186 -0.498456 -0.484384 -0.464546 -0.447422 -0.442817 -0.423308 -0.416182 -0.407441 -0.394060 -0.389565 -0.377672 -0.360965 -0.356676 -0.344418 -0.336437 -0.328664 -0.320958 -0.319071 -0.305419 -0.301674 -0.298520 -0.289949 -0.285632 -0.273903 -0.251074 -0.223385 -0.213965 -0.203608 -0.042486 0.042999 0.050904 0.061040 0.074434 0.096635 0.098913 0.106058 0.108646 0.117128 0.126677 0.135738 0.137696 0.142641 0.153420 0.155361 0.157395 0.162607 0.163478 0.172823 0.183064 0.191051 0.194950 0.199537 0.201528 0.210670 0.213595 0.218307 0.229961 0.237847 0.250447 0.259268 0.265153 0.272728 0.286021 0.286397 0.301699 0.304799 0.311374 0.320436 0.328523 0.334952 0.352644 0.362434 0.373214 0.397101 0.398288 0.403597 0.413938 0.420191 0.435599 0.440635 0.454529 0.461551 0.482775 0.490040 0.524135 0.539914 0.547257 0.554725 0.595941 0.611883 0.662983 0.720423 0.738957 0.755860 0.812907 0.818702 0.842710 0.849287 0.866331 0.880035 0.900593 0.901608 0.919769 0.926541 0.941439 0.964376 0.967277 0.998124 1.014863 1.029746 1.054854 1.060834 1.078773 1.091026 1.100206 1.105597 1.131558 1.141007 1.155657 1.161666 1.187648 1.213824 1.225002 1.272248 1.312176 1.381576 1.407967 1.431095 1.697024 1.743597 1.748938 1.819881 22.389547 22.458987 22.492372 22.511185 22.579449 22.612068 22.614937 22.643159 22.677170 22.683782 41.519854 41.547868 41.565280 41.585993</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.115699 29.117105 29.117007 29.116905 15.956911 15.961625 15.959653 15.958338 15.958405 15.956876 15.955408 15.957486 15.956906 15.955682 2.483066 2.248306 2.813555 2.781464 1.398768 1.558486 1.580651 1.458736 1.669830 1.596344 1.607910 1.503718 1.744197 1.645216 1.156266 1.203885 1.224269 1.319824 1.476502 1.412261 1.567734 1.847015 1.147817 1.359141 1.345683 1.325614 1.297765 1.398945 1.670627 1.403181 1.317631 1.397434 1.607623 1.573375 1.859707 2.436354 2.340439 2.363062 2.294542 2.238310 2.261221 1.942311 2.100929 2.061879 1.538508 1.225486 1.089712 1.209213 1.279358 1.321892 1.270290 1.779237 1.428111 1.503216 1.786718 1.171953 1.599319 1.266621 1.225791 1.183459 1.397199 1.392326 1.364726 1.303701 1.515086 1.606938 1.637018 1.246424 1.395390 1.431202 1.649185 1.455029 1.387258 1.457977 1.436651 1.538019 1.640609 1.992763 1.794984 1.864858 1.700658 2.055612 1.990609 1.381325 2.173047 2.442836 2.094109 1.968324 2.090596 2.713478 2.292172 2.232329 2.096040 2.098559 2.009333 1.827753 2.812367 1.939132 1.787717 1.944058 1.958152 1.804189 2.115910 2.627653 2.514958 2.692195 2.639900 2.715295 2.820161 2.781211 2.760365 2.813167 2.911399 2.776992 2.829455 2.896866 2.923171 2.915103 2.974529 2.810424 2.835879 2.964406 2.922577 2.685005 2.533885 2.578759 2.871462 2.710635 2.703985 2.826941 2.787498 2.694196 2.896933 2.917074 2.758778 2.802729 2.990713 2.976810 2.953151 3.099162 5.026751 5.253629 5.375233 5.373621 57.411252 57.401253 57.406698 57.415086 57.379365 57.409829 57.381020 57.412003 57.380633 57.371291 105.849318 105.841278 105.840271 105.845081</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.874385230993D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7600.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  1 13:38:08 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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.277996 -0.280438 -0.264204 -0.206030 0.368304 -0.502227 -0.212781 -0.522272 -0.479422 -0.332166 -0.328933 0.211151 -0.259242 -0.683876 0.238410 0.259632 0.259815 0.249096 0.247142 0.223183 0.256897 0.228340 0.216362 0.216534 0.225821 0.227143 0.216508 0.220450 0.227013 0.257787</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-9.99557 -9.95263 -9.95154 -9.95032 -9.91865 -9.89514 -9.89250 -9.89197 -9.88592 -1.00012 -0.97924 -0.92339 -0.89190 -0.76912 -0.70439 -0.68761 -0.65208 -0.61912 -0.58869 -0.56965 -0.53519 -0.49846 -0.48438 -0.46455 -0.44742 -0.44282 -0.42331 -0.41618 -0.40744 -0.39406 -0.38957 -0.37767 -0.36096 -0.35668 -0.34442 -0.33644 -0.32866 -0.32096 -0.31907 -0.30542 -0.30167 -0.29852 -0.28995 -0.28563 -0.27390 -0.25107 -0.22338 -0.21397 -0.20361</array>
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                           <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">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  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="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  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  H  1S|2S|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|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.13244 0.85925 0.94864 0.92852 1.08137 1.21861 1.09520 0.31854 0.37166 0.33686 1.13246 0.85925 0.95065 0.92309 0.94442 1.33705 1.11174 0.18000 0.48236 0.36852 1.13241 0.85927 0.95074 0.90088 1.10768 1.11796 1.18715 0.31748 0.29405 0.40293 1.13253 0.85916 0.97533 0.85464 1.17287 1.13781 1.06796 0.40020 0.34097 0.29924 1.17473 0.81376 0.77113 0.44646 0.79056 0.88874 0.72532 -0.03672 0.03861 0.00630 1.17428 0.81411 0.72528 0.66539 0.85307 0.89879 0.92012 0.09825 0.16702 0.20608 1.17431 0.81403 0.72460 0.61413 0.86448 0.87140 0.89433 0.06019 0.02942 0.16742 1.17427 0.81416 0.72577 0.63971 0.90544 0.85760 0.91352 0.19514 0.10889 0.18695 1.17429 0.81423 0.72321 0.64425 0.88166 0.88118 0.89754 0.14144 0.14502 0.14301 1.17443 0.81417 0.75019 0.60174 0.72938 0.90477 0.95165 0.07672 0.13167 0.17773 1.17443 0.81416 0.75040 0.60472 0.84371 0.92485 0.81873 0.11896 0.16531 0.11232 1.17469 0.81388 0.80818 0.26251 0.81831 0.77494 0.82701 0.09640 0.07859 0.11420 1.17444 0.81420 0.75066 0.60497 0.77037 0.95376 0.84921 0.04296 0.17401 0.12742 1.17423 0.81440 0.72800 0.67325 0.86933 0.92962 0.91851 0.12830 0.22417 0.20337 0.50965 0.23947 0.50832 0.23586 0.51176 0.23185 0.50751 0.22872 0.51213 0.25730 0.51387 0.26624 0.51127 0.24003 0.51378 0.25909 0.51438 0.27759 0.51386 0.25447 0.51406 0.27745 0.51024 0.25446 0.51624 0.26227 0.50715 0.27675 0.50878 0.26523 0.50850 0.24304</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.291111 -0.289540 -0.270542 -0.240688 0.381109 -0.522388 -0.214317 -0.521446 -0.445833 -0.312451 -0.327583 0.231281 -0.261992 -0.663170 0.250873 0.255821 0.256394 0.263774 0.230564 0.219886 0.248697 0.227128 0.208031 0.231668 0.208494 0.235301 0.221493 0.216100 0.225985 0.248462</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">-2.87964099e-01 6.77962088e-01 1.43198719e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7319 1.7232 0.3640</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9073</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.2622 -82.3561 -85.2785</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2519 4.5658 -3.9214</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0367 -4.0572 -6.9796 2.2519 4.5658 -3.9214</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.8681 -10.6749 -13.4175 -13.5625 28.8364 -32.9213 1.8190 -4.2155 -5.8446 -8.3371</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3113.7045 -617.8498 -414.7672 -12.4429 40.2985 -16.9806 62.7382 28.3349 66.7346 -661.1493 -661.5442 -178.5065 -9.2937 7.2068 -7.1689</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-690.6839416</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.72E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.362E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.2055429,-3.0164006,-5.1891423,1.674204,3.394577,-2.9154323</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H16O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2879641 0.6779621 0.1431987</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="-1.78709479"
                        y3="0.68813832"
                        z3="-1.10847882">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000059204 0.000059267 0.000015534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010205 0.000038943 -0.000101025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000020042 0.000020428 0.000011369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000023643 -0.000015798 -0.000020013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000117966 0.000057565 0.000072335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000105503 -0.000024844 -0.000076897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000035918 -0.000049749 -0.000043625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012825 -0.000071766 -0.000018405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000087223 0.000008225 -0.000008038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000016557 -0.000200393 -0.000042105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000058574 0.000091127 0.000058267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000051572 -0.000038815 0.000048495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003885 0.000018221 -0.000021104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000025270 0.000014217 0.000028478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000035396 -0.000000237 -0.000004196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019046 0.000028092 0.000025241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004348 -0.000002245 -0.000003116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000018063 -0.000006837 0.000000243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012780 0.000026858 -0.000021501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001792 0.000028088 -0.000009123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000018365 -0.000031637 0.000013850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006428 0.000020865 0.000028179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000732 0.000099897 0.000039447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000019361 -0.000029604 0.000012351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000040883 -0.000008194 -0.000017012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005115 -0.000004026 0.000012576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003817 0.000007421 0.000009498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006458 -0.000003621 0.000002765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005016 -0.000009277 0.000003734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000888 -0.000022171 0.000003798</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.85739217"
                        y3="0.12426676"
                        z3="0.93075365"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.38257881"
                        y3="0.92830278"
                        z3="0.26448584"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.08189452"
                        y3="-1.16061803"
                        z3="-0.72641991"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.57367771"
                        y3="-0.00485988"
                        z3="0.19185627"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.45561177"
                        y3="0.62570133"
                        z3="1.06432346"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.65485105"
                        y3="-0.46509137"
                        z3="1.19092777"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.16270747"
                        y3="-1.47128954"
                        z3="-0.07595889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.11983523"
                        y3="-1.80005606"
                        z3="1.01769057"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.10380338"
                        y3="1.35864851"
                        z3="-1.04654066"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.88725901"
                        y3="0.4601164"
                        z3="-0.07451934"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.75157842"
                        y3="-0.31316854"
                        z3="0.13583514"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.50063063"
                        y3="1.21466836"
                        z3="-0.68760097"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.82624911"
                        y3="0.6766797"
                        z3="-0.14147131"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.88026042"
                        y3="0.8445447"
                        z3="2.05882115"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.08830164"
                        y3="1.56580822"
                        z3="0.62485523"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.15263446"
                        y3="-0.38671673"
                        z3="2.17519182"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.6912751"
                        y3="-1.52301048"
                        z3="-1.07293987"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.04169281"
                        y3="-2.13737298"
                        z3="-0.06787402"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.62026574"
                        y3="-2.05589869"
                        z3="1.97005222"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.54277844"
                        y3="-2.63212329"
                        z3="0.72948016"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.50782692"
                        y3="1.38187504"
                        z3="-2.07131744"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.00028688"
                        y3="2.38765791"
                        z3="-0.64911454"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.70838309"
                        y3="0.96511252"
                        z3="0.45756214"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.25734583"
                        y3="-0.45400378"
                        z3="-0.58069788"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.25505498"
                        y3="0.76123738"
                        z3="-1.6638509"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.49997397"
                        y3="2.31369707"
                        z3="-0.76616956"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.65385597"
                        y3="0.96911202"
                        z3="-0.81435416"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.03491722"
                        y3="1.08786102"
                        z3="0.86135143"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.80512437"
                        y3="-0.42432065"
                        z3="-0.08087958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16O4/c1-2-12-9(11)8-3-4-10(7-8)13-5-6-14-10/h8H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,9,8,10,11,6,7,12,5,4,3,1,2/E:(5,6)(13,14)/CRV:9.3,11.1/rA:30OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s5;s7s8;s1;s2s10;s3s4s7;s3;s13;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245433</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Feb-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H16O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.7871"
                        y3="0.68814"
                        z3="-1.10848"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.85739"
                        y3="0.12427"
                        z3="0.93075"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.38258"
                        y3="0.9283"
                        z3="0.26449"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.08189"
                        y3="-1.16062"
                        z3="-0.72642"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.57368"
                        y3="-0.00486"
                        z3="0.19186"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.45561"
                        y3="0.6257"
                        z3="1.06432"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.65485"
                        y3="-0.46509"
                        z3="1.19093"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.16271"
                        y3="-1.47129"
                        z3="-0.07596"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.11984"
                        y3="-1.80006"
                        z3="1.01769"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.1038"
                        y3="1.35865"
                        z3="-1.04654"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.88726"
                        y3="0.46012"
                        z3="-0.07452"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.75158"
                        y3="-0.31317"
                        z3="0.13584"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.50063"
                        y3="1.21467"
                        z3="-0.6876"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.82625"
                        y3="0.67668"
                        z3="-0.14147"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.88026"
                        y3="0.84455"
                        z3="2.05882"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.0883"
                        y3="1.56581"
                        z3="0.62486"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.15263"
                        y3="-0.38672"
                        z3="2.17519"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.69128"
                        y3="-1.52301"
                        z3="-1.07294"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.04169"
                        y3="-2.13737"
                        z3="-0.06787"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.62027"
                        y3="-2.0559"
                        z3="1.97005"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.54278"
                        y3="-2.63212"
                        z3="0.72948"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.50783"
                        y3="1.38188"
                        z3="-2.07132"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.00029"
                        y3="2.38766"
                        z3="-0.64912"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.70838"
                        y3="0.96511"
                        z3="0.45756"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.25735"
                        y3="-0.4540"
                        z3="-0.5807"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.25506"
                        y3="0.76124"
                        z3="-1.66385"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.49997"
                        y3="2.3137"
                        z3="-0.76617"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.65386"
                        y3="0.96911"
                        z3="-0.81435"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.03492"
                        y3="1.08786"
                        z3="0.86135"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.80512"
                        y3="-0.42432"
                        z3="-0.08088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C10H16O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</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/C10H16O4/c1-2-12-9(11)8-3-4-10(7-8)13-5-6-14-10/h8H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,9,8,10,11,6,7,12,5,4,3,1,2/E:(5,6)(13,14)/CRV:9.3,11.1/rA:30OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s5;s7s8;s1;s2s10;s3s4s7;s3;s13;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4077.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=000245433-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000245433</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000290 0.000087 0.110228 0.031490</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">-9.666481e-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">960.9352260792</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-1.787095"
                                 y3="0.688138"
                                 z3="-1.108479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.857392"
                                 y3="0.124267"
                                 z3="0.930754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.382579"
                                 y3="0.928303"
                                 z3="0.264486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.081895"
                                 y3="-1.160618"
                                 z3="-0.72642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.573678"
                                 y3="-0.00486"
                                 z3="0.191856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.455612"
                                 y3="0.625701"
                                 z3="1.064323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.654851"
                                 y3="-0.465091"
                                 z3="1.190928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.162707"
                                 y3="-1.47129"
                                 z3="-0.075959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.119835"
                                 y3="-1.800056"
                                 z3="1.017691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.103803"
                                 y3="1.358649"
                                 z3="-1.046541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.887259"
                                 y3="0.460116"
                                 z3="-0.074519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.751578"
                                 y3="-0.313169"
                                 z3="0.135835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.500631"
                                 y3="1.214668"
                                 z3="-0.687601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.826249"
                                 y3="0.67668"
                                 z3="-0.141471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.88026"
                                 y3="0.844545"
                                 z3="2.058821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.088302"
                                 y3="1.565808"
                                 z3="0.624855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.152634"
                                 y3="-0.386717"
                                 z3="2.175192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.691275"
                                 y3="-1.52301"
                                 z3="-1.07294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.041693"
                                 y3="-2.137373"
                                 z3="-0.067874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.620266"
                                 y3="-2.055899"
                                 z3="1.970052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.542778"
                                 y3="-2.632123"
                                 z3="0.72948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.507827"
                                 y3="1.381875"
                                 z3="-2.071317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.000287"
                                 y3="2.387658"
                                 z3="-0.649115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.708383"
                                 y3="0.965113"
                                 z3="0.457562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.257346"
                                 y3="-0.454004"
                                 z3="-0.580698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.255055"
                                 y3="0.761237"
                                 z3="-1.663851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.499974"
                                 y3="2.313697"
                                 z3="-0.76617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.653856"
                                 y3="0.969112"
                                 z3="-0.814354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.034917"
                                 y3="1.087861"
                                 z3="0.861351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.805124"
                                 y3="-0.424321"
                                 z3="-0.08088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16O4/c1-2-12-9(11)8-3-4-10(7-8)13-5-6-14-10/h8H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,9,8,10,11,6,7,12,5,4,3,1,2/E:(5,6)(13,14)/CRV:9.3,11.1/rA:30OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s5;s7s8;s1;s2s10;s3s4s7;s3;s13;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.371067 0.000000 4.396464 5.343003 0.000000 4.304991 5.365977 2.331501 0.000000 1.488847 1.486797 4.065469 3.942362 0.000000 2.549081 2.457198 2.964226 3.582825 1.552056 0.000000 3.546873 3.570838 2.405179 2.489264 2.485216 1.561725 0.000000 2.473679 2.535987 4.294532 3.323712 1.546298 2.489497 2.433301 0.000000 3.673073 3.347356 3.778007 2.880698 2.453241 2.449330 1.553152 1.546525 0.000000 1.478899 2.343952 5.657241 5.774136 2.394591 3.464950 4.739175 3.566292 4.810669 0.000000 2.351969 1.477834 6.296427 6.219530 2.374830 3.619472 4.805011 3.339688 4.527116 1.538178 0.000000 3.882414 4.697430 1.398559 1.253301 3.339988 2.572014 1.529415 3.143113 2.547683 5.269508 5.695498 0.000000 5.330518 6.650752 1.496167 2.767002 5.292382 4.366690 3.801174 5.416198 5.010425 6.615748 7.451586 2.464045 0.000000 6.683678 7.777735 2.489907 3.353999 6.444740 5.417988 4.525427 6.362834 5.651692 8.010615 8.716456 3.241960 1.531324 0.000000 3.298273 2.387548 3.724617 4.533498 2.165150 1.103288 2.196577 3.162302 2.942127 3.853793 3.706881 3.459010 5.183824 6.118309 0.000000 2.580823 3.136794 2.577117 3.737526 2.204729 1.100841 2.235457 3.296885 3.388857 3.453944 4.017929 2.674856 3.837484 5.052783 1.789882 0.000000 4.536498 4.229662 2.625422 3.143533 3.392965 2.201244 1.105760 3.406579 2.226323 5.616326 5.583802 2.126763 4.033994 4.471374 2.379539 2.784927 0.000000 2.468048 3.379404 4.152857 2.818133 2.164053 3.039801 2.838370 1.104035 2.184957 3.758317 3.891522 2.982010 5.021498 6.012432 3.930516 3.575875 3.904039 0.000000 3.021786 2.603390 5.392867 4.288556 2.198661 3.381139 3.413570 1.102882 2.232884 3.782597 3.186394 4.214039 6.506735 7.422462 3.842342 4.243720 4.277834 1.791990 0.000000 4.285858 3.292111 4.564153 3.920990 2.877106 2.835213 2.182574 2.195944 1.105838 5.189116 4.602591 3.468012 5.894194 6.449034 2.913426 3.899911 2.443650 3.090115 2.486008 0.000000 4.453149 4.381707 4.034566 2.579506 3.416275 3.423787 2.218450 2.214711 1.102024 5.690173 5.462013 2.681634 5.055177 5.482231 3.984897 4.246391 2.739317 2.449844 2.749553 1.795473 0.000000 2.090274 3.319198 6.352841 6.286335 3.284192 4.440727 5.601912 4.197808 5.580784 1.101790 2.231773 5.950297 7.145706 8.583614 4.924517 4.358477 6.548332 4.167503 4.306790 6.040609 6.353270 0.000000 2.138041 2.763936 5.651516 6.198775 2.909740 3.537758 4.988383 4.312388 5.349037 1.107936 2.198249 5.521851 6.606006 8.027441 3.769434 3.283001 5.737649 4.561194 4.661829 5.680646 6.296986 1.814347 0.000000 3.326127 2.087367 7.093686 7.213073 3.292085 4.309225 5.598892 4.335034 5.386527 2.234250 1.101080 6.593073 8.292261 9.557784 4.151276 4.661971 6.255335 4.966926 4.124650 5.303474 6.370929 2.830239 2.483135 0.000000 2.772216 2.139803 6.834743 6.380166 2.828541 4.280775 5.221921 3.296426 4.635267 2.198495 1.108511 6.053133 7.936126 9.164227 4.478616 4.786849 6.071848 3.755255 2.829459 4.722366 5.431571 2.480761 3.108041 1.815299 0.000000 5.073170 6.670811 2.123113 2.438977 5.229457 4.607641 4.051506 5.198288 5.014057 6.416623 7.323203 2.579469 1.104070 2.189393 5.564715 4.130804 4.525066 4.597878 6.245368 6.013287 4.959775 6.803513 6.542495 8.243683 7.686755 0.000000 5.541905 6.934642 2.056730 3.752785 5.659988 4.674045 4.432451 6.045090 5.762651 6.678368 7.647572 3.281909 1.101834 2.197517 5.415296 3.920461 4.631830 5.690430 7.142109 6.599747 5.953412 7.188948 6.501736 8.407932 8.238360 1.809958 0.000000 7.452061 8.729290 3.444824 4.159614 7.361951 6.401012 5.573881 7.277796 6.660344 8.769392 9.583283 4.216026 2.170885 1.105993 7.139000 5.949769 5.571055 6.821893 8.332404 7.501214 6.440142 9.256715 8.771190 10.440009 10.015577 2.553253 2.539574 0.000000 7.111952 7.951218 2.723344 4.036956 6.731700 5.513683 4.658890 6.770402 5.910666 8.363740 8.993061 3.642743 2.183888 1.103750 6.040071 5.150897 4.355764 6.583875 7.832241 6.564567 5.833951 9.036894 8.278616 9.752436 9.529061 3.106644 2.550990 1.790300 0.000000 6.763939 7.748452 2.795996 2.893930 6.398394 5.485379 4.340959 6.058975 5.230175 8.164717 8.737265 3.063244 2.180848 1.102869 6.205798 5.329568 4.293246 5.692249 7.057876 6.025216 4.868128 8.736666 8.315922 9.629500 9.076291 2.512779 3.109627 1.788850 1.796468 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H16O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.814452"
                                 y3="-1.101865"
                                 z3="-0.757416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.915613"
                                 y3="0.320017"
                                 z3="0.787787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.341803"
                                 y3="-0.611607"
                                 z3="0.589462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.025328"
                                 y3="0.780267"
                                 z3="-1.25402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.625215"
                                 y3="0.115877"
                                 z3="0.078023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.509189"
                                 y3="-0.022653"
                                 z3="1.147683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.585365"
                                 y3="1.02242"
                                 z3="0.761991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.230386"
                                 y3="1.300658"
                                 z3="-0.833812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.204659"
                                 y3="2.114025"
                                 z3="-0.01037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.122905"
                                 y3="-1.690621"
                                 z3="-0.399005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.92927"
                                 y3="-0.45869"
                                 z3="0.046094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.696149"
                                 y3="0.42002"
                                 z3="-0.099626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.474473"
                                 y3="-1.285477"
                                 z3="-0.118686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.786516"
                                 y3="-0.533963"
                                 z3="0.123641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.942443"
                                 y3="0.234226"
                                 z3="2.129289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.124539"
                                 y3="-1.053128"
                                 z3="1.192576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.072682"
                                 y3="1.414868"
                                 z3="1.6737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.74814"
                                 y3="0.895133"
                                 z3="-1.740389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.118046"
                                 y3="1.880522"
                                 z3="-1.137401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.719405"
                                 y3="2.771411"
                                 z3="0.714722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.45031"
                                 y3="2.730779"
                                 z3="-0.646835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.514679"
                                 y3="-2.190301"
                                 z3="-1.299436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.010552"
                                 y3="-2.418812"
                                 z3="0.428423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.749833"
                                 y3="-0.675533"
                                 z3="0.747544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.305389"
                                 y3="0.112922"
                                 z3="-0.826025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.234324"
                                 y3="-1.337152"
                                 z3="-1.195082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.489105"
                                 y3="-2.296906"
                                 z3="0.318162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.625626"
                                 y3="-1.089484"
                                 z3="-0.335175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.988901"
                                 y3="-0.43318"
                                 z3="1.203987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.750287"
                                 y3="0.470562"
                                 z3="-0.330162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16O4/c1-2-12-9(11)8-3-4-10(7-8)13-5-6-14-10/h8H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,9,8,10,11,6,7,12,5,4,3,1,2/E:(5,6)(13,14)/CRV:9.3,11.1/rA:30OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s5;s7s8;s1;s2s10;s3s4s7;s3;s13;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5213060 0.3525662 0.3243971</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= 34272 LenC2= 6256 LenP2D= 21023.</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= 172 RedAO= T EigKep= 2.37D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30.</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">-690.391286892571</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.485872856209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094585963638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.536472453850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050599597641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.102707712280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.433764741570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.646137772921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.543430060641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.681701981278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035564208357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683767099074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002065117796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683813366885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046267811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683824128596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010761711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683925291157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101162561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683925517341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000226183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683925437327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000080014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683925548994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683925559366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683925559584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683925559617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683925559636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-690.683925560</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">6.874386714461e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.537539801832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.198481978747e+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=113383367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109714 IEndB=      109714 NGot=   939524096 MDV=   828729502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729502 LenY=   828699477</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=  14878 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523620 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=113282498.</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= 14878 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 1.10D+02 3.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 2.74D+01 1.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 6.02D-02 1.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 1.81D-05 3.68D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 1.43D-09 3.35D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 9.59D-14 2.67D-08.</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 410 with 93 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 115.82 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">140.384 0.569 108.768 -0.374 -2.337 98.311</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">185.735 3.483 175.491 6.720 -10.517 188.352</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">PT1433.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  1 13:44:23 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.79872 -18.76911 -18.76523 -18.75554 -10.02139 -9.99557 -9.95263 -9.95154 -9.95032 -9.91864 -9.89515 -9.89250 -9.89197 -9.88592 -1.00012 -0.97924 -0.92339 -0.89190 -0.76913 -0.70439 -0.68761 -0.65209 -0.61913 -0.58869 -0.56965 -0.53519 -0.49846 -0.48438 -0.46454 -0.44742 -0.44282 -0.42331 -0.41619 -0.40744 -0.39406 -0.38957 -0.37768 -0.36097 -0.35668 -0.34442 -0.33644 -0.32867 -0.32096 -0.31907 -0.30542 -0.30168 -0.29852 -0.28995 -0.28563 -0.27390 -0.25108 -0.22339 -0.21397 -0.20361</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.04248 0.04300 0.05091 0.06105 0.07444 0.09663 0.09890 0.10603 0.10864 0.11713 0.12668 0.13574 0.13770 0.14264 0.15342 0.15537 0.15739 0.16261 0.16348 0.17282 0.18307 0.19105 0.19494 0.19953 0.20152 0.21066 0.21358 0.21830 0.22994 0.23784 0.25044 0.25927 0.26513 0.27272 0.28603 0.28640 0.30169 0.30480 0.31136 0.32044 0.32851 0.33495 0.35265 0.36242 0.37320 0.39708 0.39830 0.40361 0.41395 0.42019 0.43559 0.44064 0.45454 0.46154 0.48278 0.49010 0.52413 0.53990 0.54728 0.55471 0.59597 0.61191 0.66298 0.72044 0.73897 0.75585 0.81290 0.81869 0.84269 0.84929 0.86635 0.88004 0.90058 0.90159 0.91976 0.92656 0.94144 0.96438 0.96729 0.99814 1.01485 1.02974 1.05485 1.06084 1.07877 1.09103 1.10020 1.10560 1.13157 1.14100 1.15565 1.16166 1.18764 1.21382 1.22500 1.27223 1.31218 1.38158 1.40798 1.43109 1.69702 1.74360 1.74893 1.81991 22.38954 22.45899 22.49237 22.51119 22.57945 22.61207 22.61494 22.64316 22.67717 22.68378 41.51985 41.54787 41.56528 41.58600</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.291227 -0.289601 -0.270483 -0.240666 0.381531 -0.522536 -0.214287 -0.521543 -0.445887 -0.312517 -0.327624 0.231313 -0.262134 -0.663085 0.250899 0.255847 0.256393 0.263761 0.230571 0.219875 0.248675 0.227144 0.208049 0.231697 0.208491 0.235313 0.221515 0.216090 0.225972 0.248452</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.291227 -0.289601 -0.270483 -0.240666 0.381531 -0.015790 0.042106 -0.027210 0.022663 0.122676 0.112564 0.231313 0.194695 0.027428</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">2.80807787e-01 -5.40489526e-01 4.38231859e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40383583e+02 5.68833498e-01 1.08768331e+02 -3.74123965e-01 -2.33728812e+00 9.83108339e+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">-21.5249 -9.5052 -0.0010 -0.0007 -0.0003 7.2020 22.3302 30.7080 48.7323</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">20.9725 30.1605 48.3253 64.6681 90.7100 104.1248 162.8172 202.3471 231.7803 270.8306 323.6123 329.7833 351.8286 378.6753 409.8452 436.6557 445.0201 578.2299 608.7277 619.0879 665.1513 712.5471 741.7743 752.1456 790.5810 817.2254 836.5947 848.4704 869.5217 917.1811 930.2977 961.8111 974.4920 978.0132 987.0361 1012.8858 1021.2397 1075.5870 1083.0473 1095.5667 1104.8298 1127.9959 1143.6899 1156.4700 1159.3112 1171.6353 1182.0953 1200.4525 1211.0241 1238.8615 1276.8320 1279.6148 1300.3662 1319.4146 1323.5714 1325.8327 1333.4075 1358.3373 1391.1480 1445.7919 1448.0430 1456.8751 1460.2727 1463.8737 1466.8962 1471.3085 1484.6396 1630.8678 2980.7344 2987.6788 2992.3709 3010.6026 3022.8502 3024.7444 3029.7398 3039.1574 3086.6264 3087.2282 3089.7482 3092.3828 3098.0262 3100.7838 3110.9739 3118.3839</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.0391 4.6128 3.6390 3.5778 3.8360 3.1286 3.4882 1.4930 1.6437 2.0022 3.1848 2.7866 3.7049 2.6449 4.7696 3.3159 3.7725 3.1478 2.5698 3.7198 3.8201 4.2443 3.1202 3.0220 2.9224 1.7298 2.4451 2.3146 2.3478 3.3154 2.3150 2.2197 3.1740 1.8471 3.2315 2.2770 2.2350 2.2898 1.8228 2.1763 1.7035 4.1620 2.4132 1.7228 1.1555 1.8945 1.4639 1.2951 1.5770 1.4577 1.3365 1.1273 1.4853 1.3395 1.6684 1.2573 1.4172 1.3316 1.2341 1.0845 1.0785 1.1035 1.0885 1.0446 1.0900 1.0981 1.0513 9.3721 1.0693 1.0615 1.0360 1.0671 1.0666 1.0674 1.0592 1.0690 1.1010 1.0975 1.0990 1.1033 1.1041 1.1024 1.1026 1.1061</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0010 0.0025 0.0050 0.0088 0.0186 0.0200 0.0545 0.0360 0.0520 0.0865 0.1965 0.1786 0.2702 0.2235 0.4720 0.3725 0.4402 0.6201 0.5610 0.8400 0.9958 1.2697 1.0115 1.0073 1.0762 0.6807 1.0083 0.9817 1.0459 1.6432 1.1804 1.2098 1.7759 1.0410 1.8549 1.3764 1.3734 1.5608 1.2597 1.5390 1.2252 3.1201 1.8598 1.3575 0.9150 1.5322 1.2052 1.0996 1.3627 1.3182 1.2838 1.0876 1.4798 1.3739 1.7221 1.3021 1.4846 1.4476 1.4072 1.3357 1.3324 1.3800 1.3676 1.3188 1.3819 1.4006 1.3653 14.6868 5.5978 5.5827 5.4659 5.6987 5.7422 5.7536 5.7286 5.8176 6.1802 6.1630 6.1817 6.2162 6.2435 6.2448 6.2874 6.3372</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.5460 0.8728 7.1640 2.4856 1.3610 1.7758 1.5788 2.6539 0.8850 1.7016 8.5832 14.5638 3.0299 5.2984 8.9486 3.0087 8.2129 2.7768 3.0003 0.9524 6.8797 2.0795 28.1121 7.5278 9.8114 1.3455 5.3873 7.1456 0.7183 38.9407 6.4818 5.2393 14.3122 46.8418 9.0152 33.5548 76.9581 140.8150 39.6726 34.9191 26.9840 240.8448 21.3821 12.7710 4.1170 63.9739 3.2644 7.3039 19.3210 1.5359 0.3438 3.5243 18.1523 10.3358 30.4202 8.2228 16.7385 3.4413 23.8517 13.1113 18.3053 10.3933 13.7259 14.6935 5.6767 1.4960 12.5197 139.4103 57.4782 74.5307 21.1856 24.0756 29.9928 9.9453 28.9068 14.7461 12.1870 34.4884 31.1307 1.4107 20.3553 32.2048 5.8808 32.8760</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.16 -0.07 0.00 -0.04 0.03 0.05 -0.08 0.01 -0.01 -0.06 0.03 0.01 0.02 -0.07 -0.02 -0.03 -0.14 -0.08 0.00 -0.08 -0.03 -0.01 -0.10 -0.04 0.02 -0.09 -0.02 0.22 0.08 0.00 0.07 0.17 0.05 -0.05 -0.01 -0.01 -0.14 0.08 0.01 -0.09 0.13 0.08 -0.07 -0.27 -0.04 -0.06 -0.14 -0.21 0.05 -0.08 0.00 -0.05 -0.13 -0.01 -0.02 -0.11 -0.10 0.05 -0.11 -0.02 0.03 -0.06 0.00 0.30 0.15 0.00 0.30 0.05 -0.02 0.08 0.24 0.06 0.03 0.23 0.07 -0.18 0.10 0.00 -0.16 0.07 -0.02 -0.13 0.18 0.10 -0.05 0.11 0.09 -0.07 0.14 0.11 0.00 -0.05 0.04 -0.02 0.00 0.01 0.12 -0.07 -0.14 -0.19 0.26 0.07 -0.01 -0.02 -0.01 -0.03 0.02 -0.02 0.01 0.05 -0.05 0.01 -0.05 -0.05 0.04 0.01 -0.07 -0.01 -0.05 0.10 -0.01 -0.04 0.07 -0.03 0.09 -0.03 0.07 -0.02 -0.12 0.05 -0.14 0.18 -0.04 0.01 -0.02 -0.07 0.03 -0.03 0.02 0.09 -0.06 0.00 -0.08 -0.03 0.02 -0.08 -0.09 0.06 0.01 -0.09 0.06 0.01 -0.09 0.01 -0.09 0.13 -0.04 -0.01 0.12 -0.03 -0.02 0.10 0.02 -0.08 0.05 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                        y3="1.381875"
                        z3="-2.071317"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.000287"
                        y3="2.387658"
                        z3="-0.649115"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.708383"
                        y3="0.965113"
                        z3="0.457562"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.257346"
                        y3="-0.454004"
                        z3="-0.580698"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.255055"
                        y3="0.761237"
                        z3="-1.663851"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.499974"
                        y3="2.313697"
                        z3="-0.76617"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.653856"
                        y3="0.969112"
                        z3="-0.814354"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.034917"
                        y3="1.087861"
                        z3="0.861351"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.805124"
                        y3="-0.424321"
                        z3="-0.08088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16O4/c1-2-12-9(11)8-3-4-10(7-8)13-5-6-14-10/h8H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,9,8,10,11,6,7,12,5,4,3,1,2/E:(5,6)(13,14)/CRV:9.3,11.1/rA:30OOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s5;s7s8;s1;s2s10;s3s4s7;s3;s13;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
