<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278344</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.63135"
                        y3="1.31406"
                        z3="0.02654"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.88371"
                        y3="1.25377"
                        z3="0.38611"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.07853"
                        y3="-0.79634"
                        z3="-0.66136"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.30834"
                        y3="0.4094"
                        z3="-1.63935"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.07964"
                        y3="-0.22644"
                        z3="0.40178"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.43082"
                        y3="-1.70464"
                        z3="0.50798"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3166"
                        y3="-0.01027"
                        z3="-0.15983"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.12343"
                        y3="0.47987"
                        z3="-0.44999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.34863"
                        y3="-2.48495"
                        z3="-0.7573"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.94306"
                        y3="1.78358"
                        z3="-0.42907"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.99904"
                        y3="2.00801"
                        z3="-0.19519"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.78488"
                        y3="-2.22467"
                        z3="1.68439"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.01487"
                        y3="1.34506"
                        z3="0.54497"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.15835"
                        y3="1.07717"
                        z3="-0.47625"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.09818"
                        y3="0.24188"
                        z3="1.43329"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.77411"
                        y3="-3.4911"
                        z3="-0.66701"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.86379"
                        y3="-1.98001"
                        z3="-1.59138"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.70574"
                        y3="-2.60002"
                        z3="-1.07378"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.77487"
                        y3="2.87647"
                        z3="-0.43506"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.11271"
                        y3="1.40422"
                        z3="-1.45245"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6355"
                        y3="2.52586"
                        z3="-1.10033"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.20105"
                        y3="2.72852"
                        z3="0.61878"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.84404"
                        y3="-1.66726"
                        z3="2.60609"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.04548"
                        y3="-3.26572"
                        z3="1.81233"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.98266"
                        y3="1.80393"
                        z3="0.30931"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.15432"
                        y3="0.25322"
                        z3="0.51964"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.75963"
                        y3="1.61551"
                        z3="1.57763"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.06074"
                        y3="1.63297"
                        z3="-0.75772"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.40426"
                        y3="0.46154"
                        z3="0.39911"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.92584"
                        y3="0.38719"
                        z3="-1.30188"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" 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/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h8H,3,5-6H2,1-2,4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,9,10,11,6,5,7,8,3,4,1,2/E:(1,2)(5,6)(9,10)(11,12)(13,14)/CRV:3.3,7.3,9.3,10.3,11.1,12.1/rA:30OOO1O1CC3C3C3CCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s1;s2;s6;s10;s11;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;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-24382.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=000278344.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278344</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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 4 5 5 5 5 6 6 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">7 10 8 11 7 8 6 7 8 15 9 12 16 17 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3739 1.4658 1.3697 1.4665 1.2041 1.2057 1.523 1.5204 1.5211 1.133 1.4888 1.3341 1.0961 1.1027 1.1068 1.5132 1.1058 1.1045 1.5131 1.1044 1.1057 1.0788 1.0808 1.0967 1.101 1.0976 1.0966 1.0981 1.1008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 8 6 6 6 7 7 8 5 5 9 1 1 3 2 2 4 6 6 6 16 16 17 1 1 1 13 13 19 2 2 2 14 14 21 6 6 23 10 10 10 25 25 26 11 11 11 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 5 5 5 5 5 5 6 6 6 7 7 7 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="50">10 11 7 8 15 8 15 15 9 12 12 3 5 5 4 5 5 16 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">118.1378 118.0849 112.0547 109.3582 109.5073 110.9343 107.0107 107.8572 115.8935 120.0669 124.0396 122.737 107.2967 129.9497 123.3713 107.543 129.0837 112.9331 112.1494 110.4917 107.5338 107.3308 106.0429 109.9336 100.4956 108.3864 113.4302 112.8345 110.965 109.8725 108.4015 100.5033 112.8575 113.4319 110.9752 124.511 122.9474 112.5416 111.437 111.2404 111.6844 107.3508 107.7156 107.1849 111.4921 111.6175 111.2896 107.7287 107.397 107.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">10 10 7 7 7 11 11 8 8 8 7 7 8 8 15 15 6 6 8 8 15 15 6 6 7 7 15 15 5 5 5 12 12 12 5 5 9 9 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 2 2 2 2 2 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 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">7 7 10 10 10 8 8 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">3 5 13 19 20 4 5 14 21 22 9 12 9 12 9 12 1 3 1 3 1 3 2 4 2 4 2 4 16 17 18 16 17 18 23 24 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-1.089 -179.738 76.7123 -163.4625 -47.0366 -1.5397 177.9985 -76.3549 47.3932 163.8397 57.0024 -122.9904 -66.4295 113.5776 175.583 -4.4099 168.5322 -9.9854 -68.9267 112.5557 48.4845 -130.0331 -107.9959 71.5072 127.9121 -52.5848 11.0192 -169.4777 170.0154 48.3192 -69.7578 -9.9921 -131.6882 110.2347 0.1874 -179.8476 -179.8048 0.1601 171.7083 -68.5328 51.1822 60.0947 179.8536 -60.4314 -67.1764 52.5824 172.2975 -170.7696 -50.2347 69.3426 68.1237 -171.3415 -51.7641 -59.1828 61.352 -179.0706</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">145</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= 6291 LenP2D= 20781.</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= 1.94D-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 12 out of a maximum of 145</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">0.00118 0.00289 0.00464 0.00591 0.00605 0.00649 0.00820 0.00913 0.01853 0.02032 0.02137 0.02960 0.03045 0.04106 0.04515 0.04968 0.05108 0.05132 0.05555 0.05591 0.05684 0.05756 0.05840 0.05863 0.06268 0.06743 0.07336 0.07455 0.11609 0.11689 0.13746 0.13777 0.14330 0.15915 0.15955 0.15983 0.16000 0.16001 0.16003 0.16008 0.16030 0.16055 0.16194 0.18593 0.20863 0.21516 0.22344 0.23815 0.24654 0.24891 0.25003 0.25107 0.25695 0.27983 0.28447 0.30105 0.30384 0.30729 0.30894 0.31051 0.31466 0.33046 0.33062 0.33111 0.33194 0.33231 0.33502 0.33585 0.33714 0.33807 0.33923 0.34025 0.34060 0.34103 0.34457 0.35993 0.36162 0.36792 0.38251 0.50417 0.51862 0.58743 0.90026 1.02568</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.40686806D-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">0.00283205 0.00000396 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000292 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="135">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="135">2.63142 2.83057 2.63078 2.83200 2.36005 2.36483 2.90279 2.90804 2.90459 2.08818 2.86195 2.56789 2.08407 2.08949 2.08825 2.89273 2.08135 2.08635 2.89283 2.08648 2.08151 2.07200 2.07064 2.08981 2.08395 2.08563 2.08977 2.08540 2.08385 2.03722 2.03079 1.98074 1.92415 1.90340 1.93017 1.85755 1.86275 2.05678 2.07660 2.14943 2.16159 1.91158 2.20928 2.16482 1.91902 2.19875 1.93477 1.93804 1.92321 1.90119 1.89557 1.86935 1.93354 1.80376 1.89104 1.95921 1.94636 1.92390 1.93078 1.89134 1.80463 1.94617 1.95961 1.92534 2.13035 2.11500 2.03781 1.91275 1.93537 1.93584 1.88754 1.88800 1.90307 1.91416 1.93647 1.93321 1.88926 1.88827 1.90127 -0.01399 -3.11684 1.49131 -2.69009 -0.64900 -0.01760 3.08877 -1.49127 0.64724 2.69053 0.95956 -2.21051 -1.21651 1.89661 3.02690 -0.14316 -2.94886 0.23281 -0.77604 2.40563 1.24073 -1.86079 -1.90969 1.19583 2.16872 -1.00894 0.15520 -3.02246 3.00961 0.89370 -1.17464 -0.10223 -2.21814 1.99671 0.03058 -3.11882 -3.14108 -0.00730 3.05468 -1.14595 0.97126 1.04811 3.13066 -1.03531 -1.12068 0.96187 3.07908 -3.06504 -0.97876 1.13513 1.11197 -3.08494 -0.97105 -1.05887 1.02741 3.14130</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="135">-0.00007 0.00004 -0.00007 0.00005 -0.00002 -0.00009 0.00003 0.00003 0.00000 -0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00008 0.00007 -0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00004 0.00007 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="135">0.00001 0.00001 -0.00006 0.00002 -0.00007 -0.00005 0.00000 0.00000 0.00006 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00011 0.00012 0.00007 0.00007 -0.00005 -0.00015 0.00003 0.00003 -0.00002 0.00006 -0.00004 -0.00003 -0.00012 0.00015 0.00000 0.00001 0.00000 0.00003 0.00010 -0.00001 -0.00007 0.00001 -0.00007 0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00005 0.00003 0.00001 -0.00004 0.00007 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00007 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00033 -0.00033 0.00039 0.00038 0.00037 -0.00010 0.00015 0.00030 0.00028 0.00031 0.00066 0.00083 0.00074 0.00092 0.00070 0.00088 -0.00209 -0.00208 -0.00205 -0.00205 -0.00208 -0.00208 0.00184 0.00210 0.00181 0.00206 0.00183 0.00209 0.00020 0.00020 0.00023 0.00002 0.00001 0.00004 -0.00015 -0.00010 0.00003 0.00008 0.00010 0.00011 0.00006 0.00014 0.00014 0.00010 0.00009 0.00010 0.00005 0.00013 0.00017 0.00014 0.00017 0.00021 0.00018 0.00009 0.00013 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="135">-0.00008 0.00007 -0.00007 0.00005 0.00000 -0.00008 0.00006 0.00006 -0.00005 -0.00003 0.00012 -0.00009 0.00004 -0.00003 0.00003 -0.00006 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00003 0.00003 0.00012 0.00012 -0.00011 0.00006 -0.00002 0.00026 -0.00015 -0.00004 -0.00012 0.00021 -0.00008 0.00007 0.00002 -0.00010 0.00010 -0.00004 -0.00007 0.00013 0.00023 -0.00016 -0.00009 -0.00011 -0.00001 -0.00009 0.00010 -0.00003 0.00001 -0.00003 0.00005 0.00009 -0.00003 0.00006 -0.00001 -0.00010 0.00001 -0.00001 -0.00007 0.00008 -0.00015 0.00006 0.00009 0.00001 -0.00002 0.00001 -0.00025 0.00004 0.00022 -0.00003 0.00000 0.00001 -0.00022 -0.00005 -0.00161 -0.00159 -0.00150 -0.00018 -0.00029 0.00030 0.00032 0.00034 0.00047 0.00072 0.00016 0.00041 0.00019 0.00044 -0.00105 -0.00087 -0.00085 -0.00068 -0.00085 -0.00068 -0.00096 -0.00107 -0.00105 -0.00116 -0.00099 -0.00109 -0.00200 -0.00213 -0.00216 -0.00227 -0.00240 -0.00243 -0.00018 0.00003 0.00009 0.00029 0.00017 0.00013 0.00024 0.00010 0.00006 0.00017 0.00006 0.00001 0.00012 0.00036 0.00019 0.00038 0.00035 0.00017 0.00037 0.00042 0.00025 0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="135">-0.00007 0.00008 -0.00012 0.00007 -0.00007 -0.00013 0.00006 0.00007 0.00001 -0.00002 0.00014 -0.00010 0.00002 -0.00003 0.00003 -0.00007 0.00001 -0.00001 -0.00007 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00023 0.00024 -0.00005 0.00013 -0.00007 0.00011 -0.00012 -0.00002 -0.00014 0.00027 -0.00012 0.00004 -0.00010 0.00005 0.00011 -0.00003 -0.00007 0.00016 0.00034 -0.00017 -0.00016 -0.00010 -0.00008 -0.00006 0.00005 -0.00005 0.00002 -0.00002 0.00007 0.00007 -0.00005 0.00002 -0.00001 -0.00008 0.00006 0.00002 -0.00006 0.00004 -0.00008 0.00003 0.00009 -0.00001 -0.00002 -0.00001 -0.00018 0.00004 0.00020 -0.00003 -0.00003 0.00000 -0.00055 -0.00039 -0.00122 -0.00121 -0.00112 -0.00028 -0.00014 0.00060 0.00059 0.00065 0.00112 0.00155 0.00091 0.00133 0.00089 0.00132 -0.00313 -0.00296 -0.00290 -0.00273 -0.00293 -0.00276 0.00087 0.00102 0.00075 0.00090 0.00085 0.00100 -0.00179 -0.00193 -0.00193 -0.00225 -0.00239 -0.00239 -0.00033 -0.00007 0.00012 0.00038 0.00027 0.00023 0.00030 0.00024 0.00020 0.00027 0.00015 0.00011 0.00017 0.00049 0.00036 0.00052 0.00052 0.00039 0.00054 0.00051 0.00038 0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="135">2.63135 2.83065 2.63065 2.83207 2.35998 2.36470 2.90286 2.90810 2.90460 2.08816 2.86209 2.56779 2.08410 2.08947 2.08828 2.89265 2.08137 2.08634 2.89275 2.08648 2.08154 2.07200 2.07062 2.08981 2.08395 2.08563 2.08975 2.08541 2.08387 2.03745 2.03103 1.98069 1.92428 1.90333 1.93028 1.85744 1.86273 2.05664 2.07687 2.14931 2.16163 1.91148 2.20933 2.16493 1.91898 2.19868 1.93493 1.93838 1.92304 1.90104 1.89547 1.86927 1.93348 1.80381 1.89099 1.95923 1.94634 1.92397 1.93085 1.89129 1.80466 1.94615 1.95953 1.92539 2.13037 2.11494 2.03785 1.91267 1.93541 1.93593 1.88753 1.88798 1.90306 1.91399 1.93651 1.93341 1.88923 1.88824 1.90127 -0.01455 -3.11722 1.49009 -2.69130 -0.65013 -0.01789 3.08863 -1.49067 0.64784 2.69118 0.96068 -2.20896 -1.21560 1.89794 3.02780 -0.14184 -2.95200 0.22985 -0.77895 2.40290 1.23779 -1.86355 -1.90882 1.19686 2.16948 -1.00804 0.15605 -3.02146 3.00782 0.89177 -1.17657 -0.10448 -2.22053 1.99432 0.03025 -3.11890 -3.14096 -0.00692 3.05495 -1.14572 0.97155 1.04835 3.13086 -1.03505 -1.12053 0.96198 3.07926 -3.06455 -0.97840 1.13565 1.11248 -3.08455 -0.97051 -1.05836 1.02779 -3.14135</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">0.000089 0.000023 0.009549 0.002832</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.803804e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 4 5 5 5 5 6 6 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">7 10 8 11 7 8 6 7 8 15 9 12 16 17 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3925 1.4979 1.3921 1.4986 1.2489 1.2514 1.5361 1.5389 1.537 1.105 1.5145 1.3589 1.1028 1.1057 1.1051 1.5308 1.1014 1.104 1.5308 1.1041 1.1015 1.0965 1.0957 1.1059 1.1028 1.1037 1.1059 1.1035 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 8 6 6 6 7 7 8 5 5 9 1 1 3 2 2 4 6 6 6 16 16 17 1 1 1 13 13 19 2 2 2 14 14 21 6 6 23 10 10 10 25 25 26 11 11 11 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 5 5 5 5 5 5 6 6 6 7 7 7 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="50">10 11 7 8 15 8 15 15 9 12 12 3 5 5 4 5 5 16 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">116.724 116.3556 113.4878 110.2456 109.057 110.5904 106.43 106.7276 117.845 118.9802 123.1533 123.8502 109.5254 126.5825 124.0352 109.9517 125.979 110.8543 111.0416 110.1919 108.9304 108.6084 107.1058 110.7837 103.3478 108.3489 112.2545 111.5185 110.2316 110.6257 108.3657 103.3979 111.5072 112.2776 110.3137 122.0601 121.1805 116.7579 109.5923 110.8888 110.9156 108.148 108.1746 109.0381 109.6734 110.9517 110.7648 108.2466 108.1901 108.9349</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">10 10 7 7 7 11 11 8 8 8 7 7 8 8 15 15 6 6 8 8 15 15 6 6 7 7 15 15 5 5 5 12 12 12 5 5 9 9 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 2 2 2 2 2 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 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">7 7 10 10 10 8 8 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">3 5 13 19 20 4 5 14 21 22 9 12 9 12 9 12 1 3 1 3 1 3 2 4 2 4 2 4 16 17 18 16 17 18 23 24 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-0.8017 -178.5815 85.4459 -154.1309 -37.1851 -1.0087 176.9735 -85.4435 37.0842 154.1558 54.9787 -126.6527 -69.7009 108.6677 173.4287 -8.2026 -168.9575 13.3388 -44.4641 137.8322 71.0884 -106.6154 -109.4174 68.5162 124.2585 -57.8079 8.8922 -173.1742 172.438 51.2054 -67.3017 -5.8574 -127.09 114.4028 1.7524 -178.6954 -179.9706 -0.4183 175.0201 -65.6583 55.6489 60.0521 179.3737 -59.3191 -64.2103 55.1112 176.4184 -175.6137 -56.0786 65.0382 63.7109 -176.754 -55.6371 -60.6687 58.8664</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.631351"
                                 y3="1.314056"
                                 z3="0.026544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.883705"
                                 y3="1.253768"
                                 z3="0.386108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.078526"
                                 y3="-0.79634"
                                 z3="-0.661361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.308337"
                                 y3="0.409397"
                                 z3="-1.639352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.079641"
                                 y3="-0.226437"
                                 z3="0.401784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.430822"
                                 y3="-1.704636"
                                 z3="0.507975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.316602"
                                 y3="-0.010271"
                                 z3="-0.159827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.123435"
                                 y3="0.479868"
                                 z3="-0.449992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.348632"
                                 y3="-2.48495"
                                 z3="-0.757303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.943057"
                                 y3="1.783577"
                                 z3="-0.429072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.999042"
                                 y3="2.008015"
                                 z3="-0.195186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.784879"
                                 y3="-2.224673"
                                 z3="1.684389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.014869"
                                 y3="1.345056"
                                 z3="0.54497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.158353"
                                 y3="1.077166"
                                 z3="-0.476252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.098175"
                                 y3="0.241884"
                                 z3="1.433291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.774114"
                                 y3="-3.4911"
                                 z3="-0.667013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.863791"
                                 y3="-1.980014"
                                 z3="-1.591378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.705744"
                                 y3="-2.600019"
                                 z3="-1.073778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.774874"
                                 y3="2.876466"
                                 z3="-0.435059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.112707"
                                 y3="1.404222"
                                 z3="-1.452446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.635499"
                                 y3="2.52586"
                                 z3="-1.100331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.201048"
                                 y3="2.728518"
                                 z3="0.618783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.844043"
                                 y3="-1.667256"
                                 z3="2.606094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.04548"
                                 y3="-3.265721"
                                 z3="1.81233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.982661"
                                 y3="1.803928"
                                 z3="0.309308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.154316"
                                 y3="0.253223"
                                 z3="0.519639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.759627"
                                 y3="1.615508"
                                 z3="1.577634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.060739"
                                 y3="1.632969"
                                 z3="-0.757724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.404257"
                                 y3="0.461543"
                                 z3="0.399108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.925842"
                                 y3="0.38719"
                                 z3="-1.301882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" 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/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h8H,3,5-6H2,1-2,4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,9,10,11,6,5,7,8,3,4,1,2/E:(1,2)(5,6)(9,10)(11,12)(13,14)/CRV:3.3,7.3,9.3,10.3,11.1,12.1/rA:30OOO1O1CC3C3C3CCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s1;s2;s6;s10;s11;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9126326 0.4440442 0.3508267</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2558.2441 -1172.6608 -444.6572 23.5891 38.2439 18.2263 51.7417 76.9907 63.9744 -609.6830 -545.8965 -276.8228 5.7202 26.6397 -2.7462</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.958658"
                                 y3="1.921704"
                                 z3="-0.690425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.502828"
                                 y3="0.838054"
                                 z3="0.659714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.005256"
                                 y3="0.444278"
                                 z3="-1.019851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" 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/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h8H,3,5-6H2,1-2,4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,9,10,11,6,5,7,8,3,4,1,2/E:(1,2)(5,6)(9,10)(11,12)(13,14)/CRV:3.3,7.3,9.3,10.3,11.1,12.1/rA:30OOO1O1CC3C3C3CCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s1;s2;s6;s10;s11;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;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 3.474113 0.000000 2.331549 4.714958 0.000000 3.215957 2.335440 4.005026 0.000000 2.395727 2.400184 2.493715 2.487683 0.000000 3.765979 3.393151 2.936721 3.145593 1.536091 0.000000 1.392485 3.525509 1.248886 3.075990 1.538866 2.571365 0.000000 2.751987 1.392148 3.631594 1.251412 1.537042 2.521135 2.528694 0.000000 4.343200 4.362206 3.131082 3.242635 2.612746 1.514480 3.126857 3.199311 0.000000 1.497874 4.921100 2.778095 4.434022 3.798891 5.023056 2.461412 4.189590 5.386275 0.000000 4.552200 1.498628 6.005663 2.774850 3.798937 4.661969 4.811580 2.456901 5.396228 5.875627 0.000000 4.797807 3.921624 3.949160 4.264214 2.495751 1.358870 3.645790 3.467430 2.528067 6.075363 5.188366 0.000000 2.492808 5.728568 3.336287 5.695244 4.516539 5.702727 3.229028 5.201062 6.280134 1.530766 6.810196 6.526778 0.000000 5.757501 2.491094 6.828390 3.343630 4.498945 4.906141 5.735472 3.221585 5.490665 7.141681 1.530817 5.238277 8.120219 0.000000 2.704025 2.350629 3.078109 3.314085 1.105017 2.165427 2.133333 2.135713 3.527793 4.091093 3.849030 2.564299 4.490583 4.632412 0.000000 5.423808 5.144988 4.060693 4.142326 3.545489 2.167739 4.168748 4.110827 1.102843 6.458434 6.112797 2.654693 7.289355 5.969184 4.328522 0.000000 4.338590 4.102302 3.591861 2.520295 2.839867 2.172269 3.367976 2.869485 1.105713 5.394724 4.889319 3.289733 6.499394 4.929193 3.866838 1.797241 0.000000 4.146215 4.999631 2.488910 3.725539 2.943313 2.161047 2.887453 3.734842 1.105055 4.927537 6.100141 3.210835 5.778769 6.380883 3.874822 1.793093 1.778355 0.000000 2.053888 5.062054 3.769481 4.548477 4.422865 5.744874 3.278784 4.456682 6.075044 1.101406 5.769117 6.837346 2.198496 7.117593 4.714590 7.171552 5.908356 5.701119 0.000000 2.122201 5.489811 2.472295 4.570600 4.059354 5.032797 2.584034 4.525631 5.100640 1.104047 6.450749 6.176318 2.191342 7.590581 4.566424 6.136244 5.112519 4.463371 1.809154 0.000000 4.364830 2.123127 5.961621 2.456406 4.059698 5.012987 4.794749 2.577317 5.515601 5.536131 1.104118 5.770738 6.633992 2.191300 4.318255 6.315771 4.854692 6.105050 5.276451 6.051622 0.000000 4.959336 2.055274 6.620740 3.763658 4.433137 5.419318 5.385759 3.276588 6.315603 6.216958 1.101489 5.812482 6.983621 2.198892 4.235792 7.042833 5.898271 6.986088 6.041147 6.935240 1.810184 0.000000 4.891229 3.781685 4.370379 4.698662 2.717147 2.151855 3.917526 3.684552 3.534909 6.198507 5.090531 1.096453 6.468293 5.237076 2.314170 3.749085 4.215683 4.151069 6.937874 6.473337 5.811640 5.522490 0.000000 5.795061 4.874826 4.683444 5.030568 3.512029 2.142181 4.567232 4.390193 2.774181 7.018701 6.030948 1.095735 7.474332 5.861984 3.659274 2.440519 3.604310 3.476469 7.809838 7.013947 6.618105 6.699900 1.866724 0.000000 3.445803 6.750186 4.152959 6.574731 5.567473 6.714318 4.206505 6.194000 7.172317 2.168296 7.753393 7.572856 1.105877 9.094658 5.591395 8.176960 7.361569 6.574506 2.537846 2.555283 7.487261 7.909547 7.546975 8.490697 0.000000 2.804030 5.918017 2.864387 5.908138 4.342077 5.318078 3.053292 5.319878 5.915833 2.182466 7.156411 6.026799 1.102778 8.356287 4.280063 6.843490 6.313438 5.349876 3.111542 2.515909 7.098128 7.387687 5.979014 6.903758 1.788516 0.000000 2.725428 5.483255 4.007406 5.869245 4.638447 5.951313 3.623734 5.226969 6.740479 2.183477 6.517736 6.649207 1.103668 7.895956 4.381141 7.749791 6.946682 6.390583 2.552244 3.107900 6.429416 6.522981 6.419210 7.658938 1.789537 1.796728 0.000000 6.612710 3.445844 7.823288 4.150265 5.550921 5.990429 6.713231 4.196617 6.489428 7.928917 2.169369 6.331898 8.946529 1.105860 5.684165 6.945557 5.840183 7.370201 7.782928 8.396933 2.553125 2.543414 6.321060 6.918756 9.878634 9.266658 8.685360 0.000000 6.166958 2.726691 7.079340 4.025177 4.625898 4.877064 6.013961 3.623244 5.645479 7.616697 2.183886 4.916012 8.449306 1.103547 4.569169 6.007006 5.267105 6.601934 7.702762 8.101981 3.108236 2.550372 4.768385 5.475469 9.476661 8.581774 8.165413 1.790239 0.000000 5.715197 2.794756 6.499242 2.873372 4.304257 4.470456 5.518991 3.036918 4.787537 7.083574 2.180907 4.916215 8.173308 1.102725 4.673973 5.193849 4.118960 5.709821 7.123283 7.376649 2.517058 3.110709 5.142357 5.429041 9.135713 8.350366 8.096641 1.788934 1.795432 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8287296 0.4523246 0.3398329</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= 169 169 170 170 170 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="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= 6266 LenP2D= 20627.</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= 2.07D-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= 169 170 170 170 170 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">-690.284915799893</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.219207405283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.065708394609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.508033278525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.288825873242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.583542954968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075509676443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.663875697757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080332742789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668316214582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004440516824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668608274031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292059449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668708864803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100590772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668715089653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006224850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668775930458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060840805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668775701577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000228881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668776147860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000446283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668776187699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668776204850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668776207077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668776207104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668776207125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668776207122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-690.668776207</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.882510173969e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.514616562547e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.186037125322e+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=   402653184 MDV=   291858878</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858878 LenY=   291828853</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">2.30332672e-01 8.19679504e-01 5.75366864e-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">0.013692039 0.013696202 0.006989920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002001030 0.003039783 0.019317672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040811107 -0.048751724 -0.028940526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005283022 -0.007757408 -0.070332015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001341660 -0.005221674 0.020752238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004520089 0.009425784 -0.011786727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032867989 0.037113458 0.022908620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011777017 0.008473007 0.057026478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003318384 -0.011289497 -0.014836081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001711954 0.009644614 -0.004538977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000339854 0.009112380 0.004786220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006738256 -0.010463683 0.018693330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008754141 -0.006209257 0.004520616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007547938 -0.006926527 -0.005680459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000639729 -0.005899259 -0.017818059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002847688 -0.004062690 0.003404235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000626455 0.001810260 -0.000800757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001219208 0.001210590 0.000386998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007241630 -0.001265572 -0.002781330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002831178 0.001059063 -0.000143097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002538723 0.001125689 -0.000845534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004661161 0.001711908 -0.005837172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001242592 0.011572747 0.008170015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002093736 -0.011660804 -0.003885298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004312440 0.003450785 -0.002358491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000280657 -0.001309102 -0.001745929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002355519 0.003655006 0.003211527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004026976 0.004363158 -0.001129257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000167151 0.000000878 0.005125116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001486786 0.000351885 -0.001833272</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070332015</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015006252</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683964863077</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684209974756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245111679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684207587046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002387710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684211266442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003679396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684375070263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163803820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684374971909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000098353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684375276238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000304329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684375333267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684375364027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684375367374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684375367416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684375367441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-690.684375367</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.874095368017e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.484809561658e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.171727781683e+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=   402653184 MDV=   291858878</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858878 LenY=   291828853</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">
                  <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">-18.809622 -18.808641 -18.767490 -18.763424 -10.037003 -10.035015 -9.959778 -9.958199 -9.940363 -9.924297 -9.896749 -9.895526 -9.891180 -9.878545 -1.015067 -1.008035 -0.936670 -0.933475 -0.760163 -0.708722 -0.703206 -0.667459 -0.616056 -0.602161 -0.583757 -0.516149 -0.508417 -0.476616 -0.470428 -0.452165 -0.429067 -0.419344 -0.411780 -0.408958 -0.396375 -0.391126 -0.388966 -0.365282 -0.356847 -0.354245 -0.350958 -0.341694 -0.339084 -0.326502 -0.324343 -0.319858 -0.304281 -0.298173 -0.295874 -0.262627 -0.257834 -0.240771 -0.235319 -0.214299 -0.058793 -0.050535 -0.015510 0.044783 0.058689 0.087314 0.095900 0.100952 0.102320 0.109086 0.119948 0.128448 0.138090 0.146030 0.149733 0.152118 0.154728 0.164308 0.166643 0.168176 0.174483 0.184422 0.189934 0.195009 0.195517 0.202704 0.204604 0.215813 0.229945 0.242482 0.250753 0.257795 0.262530 0.268567 0.272074 0.273921 0.283809 0.291905 0.305068 0.308692 0.310870 0.323110 0.326231 0.345519 0.350420 0.375957 0.390692 0.397632 0.407460 0.410832 0.436282 0.453088 0.471737 0.478518 0.490182 0.511158 0.523698 0.540066 0.551321 0.565671 0.570519 0.618061 0.644963 0.683767 0.716648 0.736330 0.743695 0.794955 0.800867 0.823275 0.838320 0.842398 0.871413 0.879632 0.885914 0.892346 0.916399 0.926178 0.934248 0.985821 1.006949 1.020740 1.035187 1.060558 1.070700 1.075985 1.080752 1.086717 1.089772 1.109153 1.126006 1.136116 1.162085 1.183567 1.202681 1.238069 1.260781 1.272598 1.341604 1.448723 1.664964 1.710440 1.732499 1.756529 22.336323 22.460153 22.480309 22.483712 22.490967 22.609649 22.611283 22.639307 22.672822 22.701181 41.497485 41.508037 41.550352 41.563180</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.115560 29.115674 29.116656 29.116758 15.957026 15.957039 15.959649 15.959618 15.954072 15.957498 15.956867 15.956850 15.955706 15.955440 2.460066 2.517126 2.817178 2.815820 1.524421 1.529599 1.546447 1.567896 1.412836 1.653454 1.573611 1.689444 1.548075 1.500556 1.455837 1.319508 1.412848 1.651283 1.513322 1.464749 1.719622 1.455325 1.648541 1.294242 1.377929 1.334754 1.144313 1.512878 1.285313 1.348134 1.439753 1.267144 1.400606 1.853213 1.890934 2.308211 2.342286 1.978804 2.436901 1.657376 2.209910 2.238718 1.681148 2.203117 2.247191 1.314943 1.216433 1.106887 1.141068 1.247185 1.174648 1.071510 1.534054 1.800189 1.024212 1.097598 1.116549 1.143131 1.271172 1.380437 1.066255 1.333601 1.538328 1.316372 1.340942 1.462219 1.423155 1.357668 1.237665 1.348356 1.544924 1.477772 1.497952 1.533358 1.530743 1.403289 1.504118 1.520325 1.641391 1.762846 1.471667 2.138570 2.235719 1.580478 1.705700 2.009373 2.312619 1.918620 2.103705 2.046541 2.002453 2.084933 2.245561 2.602103 2.626414 2.281316 2.429643 2.632938 1.874929 2.417435 2.622669 1.975725 1.967502 2.484543 2.538597 2.599113 2.528181 2.721599 2.687987 2.707956 2.781276 2.798937 2.667995 2.916998 2.882599 2.909848 2.878933 2.813238 2.871831 2.924760 2.837547 2.883724 2.984387 2.691842 2.754235 2.542754 2.618410 2.578725 2.694132 2.657945 2.713571 2.802589 2.667228 2.645876 2.727688 2.868975 2.685458 2.712501 3.248923 3.077632 5.020337 5.113559 5.292857 5.405554 57.403955 57.397146 57.405295 57.398978 57.405134 57.380584 57.380641 57.390887 57.400768 57.397913 105.850348 105.847878 105.839832 105.841198</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.874095368017D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2036.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T14:30:14.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.253262 -0.245042 -0.190390 -0.200797 -0.477310 0.576213 0.227438 0.246945 -0.853380 -0.261502 -0.261803 -0.766230 -0.684069 -0.684081 0.284407 0.218816 0.259285 0.276949 0.221668 0.228125 0.227310 0.221136 0.234890 0.230356 0.223487 0.259495 0.228820 0.222497 0.232324 0.257704</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">-10.03501 -9.95978 -9.95820 -9.94036 -9.92430 -9.89675 -9.89553 -9.89118 -9.87854 -1.01507 -1.00803 -0.93667 -0.93347 -0.76016 -0.70872 -0.70321 -0.66746 -0.61606 -0.60216 -0.58376 -0.51615 -0.50842 -0.47662 -0.47043 -0.45216 -0.42907 -0.41934 -0.41178 -0.40896 -0.39637 -0.39113 -0.38897 -0.36528 -0.35685 -0.35425 -0.35096 -0.34169 -0.33908 -0.32650 -0.32434 -0.31986 -0.30428 -0.29817 -0.29587 -0.26263 -0.25783 -0.24077 -0.23532 -0.21430</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.05879 -0.05054 -0.01551 0.04478 0.05869 0.08731 0.09590 0.10095 0.10232 0.10909 0.11995 0.12845 0.13809 0.14603 0.14973 0.15212 0.15473 0.16431 0.16664 0.16818 0.17448 0.18442 0.18993 0.19501 0.19552 0.20270 0.20460 0.21581 0.22995 0.24248 0.25075 0.25780 0.26253 0.26857 0.27207 0.27392 0.28381 0.29191 0.30507 0.30869 0.31087 0.32311 0.32623 0.34552 0.35042 0.37596 0.39069 0.39763 0.40746 0.41083 0.43628 0.45309 0.47174 0.47852 0.49018 0.51116 0.52370 0.54007 0.55132 0.56567 0.57052 0.61806 0.64496 0.68377 0.71665 0.73633 0.74370 0.79496 0.80087 0.82328 0.83832 0.84240 0.87141 0.87963 0.88591 0.89235 0.91640 0.92618 0.93425 0.98582 1.00695 1.02074 1.03519 1.06056 1.07070 1.07598 1.08075 1.08672 1.08977 1.10915 1.12601 1.13612 1.16209 1.18357 1.20268 1.23807 1.26078 1.27260 1.34160 1.44872 1.66496 1.71044 1.73250 1.75653 22.33632 22.46015 22.48031 22.48371 22.49097 22.60965 22.61128 22.63931 22.67282 22.70118 41.49748 41.50804 41.55035 41.56318</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">-18.80962 -18.80864 -18.76749 -18.76342 -10.03700 -10.03501 -9.95978 -9.95820 -9.94036 -9.92430 -9.89675 -9.89553 -9.89118 -9.87854 -1.01507 -1.00803 -0.93667 -0.93347 -0.76016 -0.70872 -0.70321 -0.66746 -0.61606 -0.60216 -0.58376 -0.51615 -0.50842 -0.47662 -0.47043 -0.45216 -0.42907 -0.41934 -0.41178 -0.40896 -0.39637 -0.39113 -0.38897 -0.36528 -0.35685 -0.35425 -0.35096 -0.34169 -0.33908 -0.32650 -0.32434 -0.31986 -0.30428 -0.29817 -0.29587 -0.26263 -0.25783 -0.24077 -0.23532 -0.21430 -0.05879 -0.05054 -0.01551 0.04478 0.05869 0.08731 0.09590 0.10095 0.10232 0.10909 0.11995 0.12845 0.13809 0.14603 0.14973 0.15212 0.15473 0.16431 0.16664 0.16818 0.17448 0.18442 0.18993 0.19501 0.19552 0.20270 0.20460 0.21581 0.22995 0.24248 0.25075 0.25780 0.26253 0.26857 0.27207 0.27392 0.28381 0.29191 0.30507 0.30869 0.31087 0.32311 0.32623 0.34552 0.35042 0.37596 0.39069 0.39763 0.40746 0.41083 0.43628 0.45309 0.47174 0.47852 0.49018 0.51116 0.52370 0.54007 0.55132 0.56567 0.57052 0.61806 0.64496 0.68377 0.71665 0.73633 0.74370 0.79496 0.80087 0.82328 0.83832 0.84240 0.87141 0.87963 0.88591 0.89235 0.91640 0.92618 0.93425 0.98582 1.00695 1.02074 1.03519 1.06056 1.07070 1.07598 1.08075 1.08672 1.08977 1.10915 1.12601 1.13612 1.16209 1.18357 1.20268 1.23807 1.26078 1.27260 1.34160 1.44872 1.66496 1.71044 1.73250 1.75653 22.33632 22.46015 22.48031 22.48371 22.49097 22.60965 22.61128 22.63931 22.67282 22.70118 41.49748 41.50804 41.55035 41.56318</array>
                        <matrix cols="172"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="172">0.58054 -0.00005 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07814 0.04819 0.08687 0.01237 0.00673 0.01158 -0.01102 0.02186 0.00235 -0.00825 -0.00248 -0.02681 0.02287 -0.02010 -0.00109 0.01019 0.00720 -0.01724 0.00547 0.00392 -0.00555 0.01183 -0.00586 0.01407 -0.01287 -0.01154 0.00777 -0.00517 -0.00023 -0.00187 0.00780 -0.00399 0.00098 -0.03113 0.00569 0.00151 0.00225 0.00176 0.00450 0.00334 -0.00022 0.00053 0.01134 -0.04707 0.03296 -0.00700 0.01231 -0.00173 -0.01131 0.00425 0.00245 0.00308 0.00128 -0.01762 0.00632 0.00161 -0.00308 -0.00074 0.00145 0.01368 0.00396 0.00079 -0.00885 -0.00316 0.00132 -0.00233 -0.00093 0.00894 -0.01912 -0.00106 -0.01430 0.00645 0.00183 0.00074 0.00605 -0.00396 -0.00977 -0.00127 0.01000 -0.00950 -0.00707 0.01435 0.00020 0.00194 0.00158 0.00107 0.00506 0.00772 -0.00581 0.00531 0.00593 0.00108 0.00945 -0.00536 0.00519 0.00918 -0.00035 -0.00234 0.00655 0.00484 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                                rows="172">1.13241 0.85927 0.95130 0.90139 1.10899 1.07217 1.23231 0.31513 0.24122 0.44808 1.13243 0.85924 0.95430 0.89664 1.09739 1.12607 1.18529 0.30127 0.32561 0.38173 1.13253 0.85914 0.97699 0.85415 1.16552 1.18246 1.02926 0.30850 0.34101 0.37331 1.13253 0.85914 0.97606 0.85246 1.18199 1.14590 1.05030 0.41368 0.41450 0.21090 1.17423 0.81389 0.72041 0.74661 0.84002 0.89794 0.93016 0.08835 0.08624 0.16826 1.17450 0.81405 0.76224 0.33776 0.77627 0.84177 0.91730 0.13682 -0.16836 -0.14907 1.17466 0.81394 0.80459 0.25785 0.90126 0.79384 0.73245 0.06637 0.04936 0.16353 1.17466 0.81391 0.80490 0.25625 0.80285 0.77470 0.84816 0.09732 0.10690 0.05549 1.17417 0.81430 0.72003 0.75495 0.94252 0.91287 0.88538 0.23894 0.20230 0.18078 1.17445 0.81419 0.75181 0.60621 0.70675 0.95236 0.91292 0.05422 0.16961 0.11688 1.17445 0.81420 0.75148 0.60642 0.78659 0.84423 0.94189 0.05113 0.12451 0.16838 1.17442 0.81422 0.75048 0.62879 0.78639 0.92054 0.91319 0.27552 0.27034 0.19666 1.17423 0.81441 0.72778 0.67515 0.89794 0.93809 0.88313 0.17127 0.23174 0.14973 1.17423 0.81441 0.72797 0.67483 0.87188 0.91187 0.93539 0.13242 0.19243 0.22626 0.50421 0.21384 0.51068 0.27440 0.50505 0.23742 0.50392 0.23067 0.51575 0.25703 0.51044 0.25409 0.51011 0.25378 0.51600 0.25928 0.51377 0.26044 0.51285 0.26135 0.50685 0.27405 0.50830 0.24071 0.50852 0.26337 0.50686 0.27634 0.50849 0.26270 0.50837 0.24082</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">-0.262259 -0.259963 -0.222867 -0.237456 -0.466112 0.556708 0.242155 0.264858 -0.826252 -0.259395 -0.263275 -0.730548 -0.663456 -0.661682 0.281949 0.214926 0.257533 0.265410 0.227217 0.235472 0.236112 0.224717 0.225788 0.225807 0.219097 0.250987 0.228107 0.216799 0.228811 0.250812</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">3.07404236e-01 9.33301668e-01 4.38772369e-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">0.7813 2.3722 1.1152</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7353</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.1404 -78.1357 -86.3720</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6916 2.0140 -0.8340</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0756 1.0803 -7.1559 -4.6916 2.0140 -0.8340</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.3540 -20.1293 23.9024 8.4475 40.3477 -2.7564 -13.3433 -11.6105 -1.8929 0.1221</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2539.1574 -1332.1161 -425.5449 23.4649 30.9113 23.0641 44.4207 49.1579 50.8065 -625.9362 -525.0532 -301.8882 -0.3955 20.6117 2.1343</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">-690.6843754</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.248E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.817E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.5170691,0.8031839,-5.3202529,-3.4880843,1.4973799,-0.6200475</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H16O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3074042 0.9333017 0.4387724</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="-1.59561619"
                        y3="1.20952088"
                        z3="-0.17836034">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004490 -0.000116688 0.000057814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000064877 -0.000085258 -0.000063701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000025692 -0.000001873 0.000018581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000026501 -0.000022626 0.000086845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000044335 0.000045346 -0.000081773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000033985 0.000000770 0.000157026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000051162 0.000064752 -0.000033742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000065712 0.000065605 -0.000007368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000026936 0.000041307 -0.000022445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000048523 0.000061452 -0.000042081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000059232 0.000056319 0.000000649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000055409 -0.000029449 -0.000058231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000047187 0.000001036 -0.000018072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000046779 0.000015860 0.000021961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007053 -0.000006999 -0.000006844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008152 -0.000013094 -0.000030296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000018676 -0.000023659 -0.000015104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013652 -0.000021741 0.000009135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001948 0.000006399 0.000006783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002590 0.000000239 0.000006170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000569 -0.000011966 0.000003563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000016320 0.000002678 0.000005137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001436 0.000007677 0.000008593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000024 -0.000001229 -0.000011142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005953 -0.000003667 -0.000002758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001355 -0.000004531 0.000008823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006358 -0.000000326 0.000008896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011050 0.000002192 0.000002077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006046 -0.000010588 0.000002322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000017729 -0.000017938 -0.000010818</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.80771178"
                        y3="1.22720071"
                        z3="0.51913869"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.27350214"
                        y3="-1.02118647"
                        z3="-0.20146857"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.18892717"
                        y3="0.43661386"
                        z3="-1.58949986"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.05289244"
                        y3="-0.4090956"
                        z3="0.45568197"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4665742"
                        y3="-1.88750841"
                        z3="0.40334211"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3888928"
                        y3="-0.15842982"
                        z3="-0.02027116"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.04391315"
                        y3="0.44924517"
                        z3="-0.34658222"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.32452883"
                        y3="-2.61549159"
                        z3="-0.91707967"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.96477769"
                        y3="1.63858066"
                        z3="-0.60839621"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.87365871"
                        y3="2.07177857"
                        z3="-0.11041007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.97045044"
                        y3="-2.47021494"
                        z3="1.52275646"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.89323106"
                        y3="1.78325517"
                        z3="0.60002702"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.16036358"
                        y3="1.26415385"
                        z3="-0.29891676"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.10217879"
                        y3="-0.05747684"
                        z3="1.50210345"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.77568114"
                        y3="-3.62032168"
                        z3="-0.86192663"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.80674409"
                        y3="-2.0502268"
                        z3="-1.73594739"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.74326908"
                        y3="-2.72237242"
                        z3="-1.18076789"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.78308491"
                        y3="2.60090053"
                        z3="-1.11240251"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.3509837"
                        y3="0.89694176"
                        z3="-1.32932405"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.49118217"
                        y3="2.45433843"
                        z3="-1.0729254"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.00076571"
                        y3="2.89848015"
                        z3="0.60630941"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.06484734"
                        y3="-1.92612261"
                        z3="2.46999611"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.2965571"
                        y3="-3.51629456"
                        z3="1.52008939"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.86948336"
                        y3="2.18571821"
                        z3="0.27151558"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.06857117"
                        y3="0.80619552"
                        z3="1.08037091"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.46680681"
                        y3="2.47857986"
                        z3="1.34351102"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.95865848"
                        y3="1.92170378"
                        z3="-0.69042511"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.50282757"
                        y3="0.83805361"
                        z3="0.65971424"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.00525622"
                        y3="0.444278"
                        z3="-1.01985149"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" 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/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h8H,3,5-6H2,1-2,4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,9,10,11,6,5,7,8,3,4,1,2/E:(1,2)(5,6)(9,10)(11,12)(13,14)/CRV:3.3,7.3,9.3,10.3,11.1,12.1/rA:30OOO1O1CC3C3C3CCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s1;s2;s6;s10;s11;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278344</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="-1.59562"
                        y3="1.20952"
                        z3="-0.17836"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.80771"
                        y3="1.2272"
                        z3="0.51914"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2735"
                        y3="-1.02119"
                        z3="-0.20147"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.18893"
                        y3="0.43661"
                        z3="-1.5895"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.05289"
                        y3="-0.4091"
                        z3="0.45568"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.46657"
                        y3="-1.88751"
                        z3="0.40334"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38889"
                        y3="-0.15843"
                        z3="-0.02027"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.04391"
                        y3="0.44925"
                        z3="-0.34658"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.32453"
                        y3="-2.61549"
                        z3="-0.91708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.96478"
                        y3="1.63858"
                        z3="-0.6084"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.87366"
                        y3="2.07178"
                        z3="-0.11041"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.97045"
                        y3="-2.47022"
                        z3="1.52276"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.89323"
                        y3="1.78326"
                        z3="0.60003"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.16036"
                        y3="1.26415"
                        z3="-0.29892"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.10218"
                        y3="-0.05748"
                        z3="1.5021"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.77568"
                        y3="-3.62032"
                        z3="-0.86193"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.80674"
                        y3="-2.05023"
                        z3="-1.73595"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.74327"
                        y3="-2.72237"
                        z3="-1.18077"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.78309"
                        y3="2.6009"
                        z3="-1.1124"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.35098"
                        y3="0.89694"
                        z3="-1.32932"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.49118"
                        y3="2.45434"
                        z3="-1.07293"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.00077"
                        y3="2.89848"
                        z3="0.60631"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.06485"
                        y3="-1.92612"
                        z3="2.4700"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.29656"
                        y3="-3.5163"
                        z3="1.52009"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.86948"
                        y3="2.18572"
                        z3="0.27152"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.06857"
                        y3="0.8062"
                        z3="1.08037"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.46681"
                        y3="2.47858"
                        z3="1.34351"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.95866"
                        y3="1.9217"
                        z3="-0.69043"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.50283"
                        y3="0.83805"
                        z3="0.65971"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.00526"
                        y3="0.44428"
                        z3="-1.01985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" 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/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h8H,3,5-6H2,1-2,4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,9,10,11,6,5,7,8,3,4,1,2/E:(1,2)(5,6)(9,10)(11,12)(13,14)/CRV:3.3,7.3,9.3,10.3,11.1,12.1/rA:30OOO1O1CC3C3C3CCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s1;s2;s6;s10;s11;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;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-25086.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=000278344-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278344</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">0.000230 0.000060 0.040242 0.015524</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">-7.729399e-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">934.9878533791</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="-1.595616"
                                 y3="1.209521"
                                 z3="-0.17836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.807712"
                                 y3="1.227201"
                                 z3="0.519139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.273502"
                                 y3="-1.021186"
                                 z3="-0.201469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.188927"
                                 y3="0.436614"
                                 z3="-1.5895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.052892"
                                 y3="-0.409096"
                                 z3="0.455682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.466574"
                                 y3="-1.887508"
                                 z3="0.403342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.388893"
                                 y3="-0.15843"
                                 z3="-0.020271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.043913"
                                 y3="0.449245"
                                 z3="-0.346582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.324529"
                                 y3="-2.615492"
                                 z3="-0.91708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.964778"
                                 y3="1.638581"
                                 z3="-0.608396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.873659"
                                 y3="2.071779"
                                 z3="-0.11041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.97045"
                                 y3="-2.470215"
                                 z3="1.522756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.893231"
                                 y3="1.783255"
                                 z3="0.600027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.160364"
                                 y3="1.264154"
                                 z3="-0.298917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.102179"
                                 y3="-0.057477"
                                 z3="1.502103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.775681"
                                 y3="-3.620322"
                                 z3="-0.861927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.806744"
                                 y3="-2.050227"
                                 z3="-1.735947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.743269"
                                 y3="-2.722372"
                                 z3="-1.180768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.783085"
                                 y3="2.600901"
                                 z3="-1.112403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.350984"
                                 y3="0.896942"
                                 z3="-1.329324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.491182"
                                 y3="2.454338"
                                 z3="-1.072925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.000766"
                                 y3="2.89848"
                                 z3="0.606309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.064847"
                                 y3="-1.926123"
                                 z3="2.469996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.296557"
                                 y3="-3.516295"
                                 z3="1.520089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.869483"
                                 y3="2.185718"
                                 z3="0.271516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.068571"
                                 y3="0.806196"
                                 z3="1.080371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.466807"
                                 y3="2.47858"
                                 z3="1.343511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.958658"
                                 y3="1.921704"
                                 z3="-0.690425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.502828"
                                 y3="0.838054"
                                 z3="0.659714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.005256"
                                 y3="0.444278"
                                 z3="-1.019851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" 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/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h8H,3,5-6H2,1-2,4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,9,10,11,6,5,7,8,3,4,1,2/E:(1,2)(5,6)(9,10)(11,12)(13,14)/CRV:3.3,7.3,9.3,10.3,11.1,12.1/rA:30OOO1O1CC3C3C3CCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s1;s2;s6;s10;s11;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;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 3.474113 0.000000 2.331548 4.714958 0.000000 3.215957 2.335440 4.005025 0.000000 2.395727 2.400185 2.493714 2.487684 0.000000 3.765978 3.393151 2.936720 3.145593 1.536091 0.000000 1.392486 3.525510 1.248885 3.075990 1.538866 2.571365 0.000000 2.751987 1.392148 3.631593 1.251413 1.537042 2.521135 2.528694 0.000000 4.343200 4.362207 3.131082 3.242635 2.612747 1.514481 3.126857 3.199312 0.000000 1.497875 4.921100 2.778095 4.434022 3.798891 5.023056 2.461413 4.189591 5.386275 0.000000 4.552200 1.498628 6.005663 2.774850 3.798938 4.661969 4.811580 2.456901 5.396229 5.875627 0.000000 4.797807 3.921625 3.949160 4.264214 2.495751 1.358869 3.645790 3.467430 2.528066 6.075363 5.188366 0.000000 2.492808 5.728568 3.336286 5.695244 4.516539 5.702726 3.229028 5.201062 6.280134 1.530765 6.810196 6.526778 0.000000 5.757502 2.491095 6.828390 3.343630 4.498946 4.906142 5.735472 3.221586 5.490666 7.141682 1.530818 5.238278 8.120219 0.000000 2.704024 2.350629 3.078109 3.314085 1.105017 2.165427 2.133333 2.135712 3.527793 4.091093 3.849030 2.564298 4.490583 4.632413 0.000000 5.423808 5.144989 4.060693 4.142326 3.545489 2.167740 4.168748 4.110828 1.102843 6.458434 6.112798 2.654693 7.289355 5.969185 4.328523 0.000000 4.338591 4.102302 3.591861 2.520295 2.839866 2.172269 3.367976 2.869485 1.105712 5.394725 4.889319 3.289732 6.499394 4.929193 3.866837 1.797241 0.000000 4.146215 4.999631 2.488910 3.725538 2.943312 2.161047 2.887453 3.734841 1.105055 4.927537 6.100141 3.210834 5.778769 6.380883 3.874822 1.793093 1.778354 0.000000 2.053888 5.062055 3.769481 4.548477 4.422865 5.744874 3.278785 4.456683 6.075045 1.101406 5.769117 6.837346 2.198496 7.117593 4.714590 7.171553 5.908356 5.701119 0.000000 2.122202 5.489812 2.472294 4.570600 4.059354 5.032797 2.584034 4.525631 5.100641 1.104047 6.450750 6.176318 2.191342 7.590582 4.566424 6.136245 5.112519 4.463371 1.809155 0.000000 4.364829 2.123126 5.961620 2.456405 4.059698 5.012986 4.794749 2.577316 5.515601 5.536131 1.104117 5.770737 6.633992 2.191300 4.318254 6.315771 4.854692 6.105050 5.276451 6.051622 0.000000 4.959336 2.055274 6.620739 3.763658 4.433138 5.419318 5.385760 3.276588 6.315603 6.216958 1.101488 5.812482 6.983621 2.198891 4.235792 7.042833 5.898271 6.986088 6.041147 6.935240 1.810184 0.000000 4.891228 3.781685 4.370379 4.698663 2.717146 2.151855 3.917526 3.684552 3.534909 6.198507 5.090532 1.096454 6.468292 5.237077 2.314170 3.749085 4.215682 4.151069 6.937875 6.473337 5.811640 5.522491 0.000000 5.795061 4.874827 4.683444 5.030568 3.512029 2.142182 4.567232 4.390193 2.774180 7.018702 6.030949 1.095735 7.474332 5.861985 3.659274 2.440519 3.604309 3.476468 7.809839 7.013947 6.618105 6.699900 1.866724 0.000000 3.445802 6.750186 4.152959 6.574730 5.567473 6.714317 4.206504 6.194000 7.172318 2.168295 7.753393 7.572855 1.105877 9.094658 5.591394 8.176960 7.361568 6.574505 2.537847 2.555283 7.487260 7.909547 7.546974 8.490697 0.000000 2.804029 5.918017 2.864387 5.908137 4.342076 5.318078 3.053292 5.319878 5.915834 2.182466 7.156411 6.026799 1.102778 8.356287 4.280064 6.843490 6.313438 5.349876 3.111543 2.515909 7.098128 7.387687 5.979014 6.903758 1.788515 0.000000 2.725428 5.483255 4.007406 5.869245 4.638447 5.951313 3.623734 5.226969 6.740480 2.183477 6.517736 6.649207 1.103668 7.895957 4.381141 7.749791 6.946682 6.390583 2.552244 3.107900 6.429415 6.522981 6.419211 7.658939 1.789537 1.796728 0.000000 6.612709 3.445844 7.823287 4.150265 5.550922 5.990429 6.713231 4.196617 6.489428 7.928917 2.169369 6.331897 8.946529 1.105859 5.684164 6.945557 5.840183 7.370200 7.782927 8.396933 2.553124 2.543413 6.321060 6.918756 9.878633 9.266657 8.685359 0.000000 6.166958 2.726692 7.079340 4.025178 4.625899 4.877065 6.013962 3.623244 5.645480 7.616698 2.183886 4.916013 8.449306 1.103547 4.569169 6.007007 5.267105 6.601935 7.702763 8.101981 3.108236 2.550372 4.768386 5.475470 9.476661 8.581774 8.165414 1.790238 0.000000 5.715197 2.794755 6.499241 2.873372 4.304257 4.470456 5.518991 3.036918 4.787536 7.083575 2.180907 4.916215 8.173308 1.102724 4.673973 5.193849 4.118960 5.709821 7.123283 7.376649 2.517057 3.110708 5.142357 5.429041 9.135712 8.350365 8.096641 1.788934 1.795432 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="-1.694978"
                                 y3="-0.999686"
                                 z3="0.058164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.688228"
                                 y3="-1.080926"
                                 z3="-0.727185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.282109"
                                 y3="1.243159"
                                 z3="0.30523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.149582"
                                 y3="-0.467924"
                                 z3="1.461049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.002369"
                                 y3="0.607526"
                                 z3="-0.466612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.476122"
                                 y3="2.057863"
                                 z3="-0.288695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.437163"
                                 y3="0.368243"
                                 z3="0.021853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.976065"
                                 y3="-0.358895"
                                 z3="0.22653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.393346"
                                 y3="2.664169"
                                 z3="1.096655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.070163"
                                 y3="-1.414914"
                                 z3="0.482523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.733411"
                                 y3="-2.020356"
                                 z3="-0.206655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.977492"
                                 y3="2.723103"
                                 z3="-1.362292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.030804"
                                 y3="-1.410826"
                                 z3="-0.70928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.055426"
                                 y3="-1.283151"
                                 z3="0.021834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.013795"
                                 y3="0.353584"
                                 z3="-1.541994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.88309"
                                 y3="3.651959"
                                 z3="1.122805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.870912"
                                 y3="2.007037"
                                 z3="1.846793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.663057"
                                 y3="2.786285"
                                 z3="1.397067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.915863"
                                 y3="-2.426292"
                                 z3="0.890446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.409871"
                                 y3="-0.72978"
                                 z3="1.278834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.357789"
                                 y3="-2.476404"
                                 z3="0.726085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.810977"
                                 y3="-2.780705"
                                 z3="-0.999831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.028502"
                                 y3="2.266695"
                                 z3="-2.357933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.345289"
                                 y3="3.751264"
                                 z3="-1.271489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.014729"
                                 y3="-1.804979"
                                 z3="-0.393844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.177631"
                                 y3="-0.387235"
                                 z3="-1.092454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.649574"
                                 y3="-2.049297"
                                 z3="-1.524817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.835354"
                                 y3="-2.004139"
                                 z3="0.329753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.392913"
                                 y3="-0.782632"
                                 z3="-0.901962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.949711"
                                 y3="-0.528926"
                                 z3="0.819311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" 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/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h8H,3,5-6H2,1-2,4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,12,9,10,11,6,5,7,8,3,4,1,2/E:(1,2)(5,6)(9,10)(11,12)(13,14)/CRV:3.3,7.3,9.3,10.3,11.1,12.1/rA:30OOO1O1CC3C3C3CCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s1;s2;s6;s10;s11;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;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">0.8287296 0.4523246 0.3398329</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= 6266 LenP2D= 20627.</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= 2.07D-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">-690.298528699508</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.132127228692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.166401470816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.494754140093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.362626911402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.506999518603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012245378510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.632899426849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125899908246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683276614612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050377187763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.683913878830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000637264218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684236702545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000322823715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684252818826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016116282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684255533358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002714532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684396635166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141101809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684396315457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000319710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684396915058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000599601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684397002309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684397012838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684397013184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684397013262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684397013288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.684397013289</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">-690.684397013</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.874094585790e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.484809513597e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.171727804626e+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=   402653184 MDV=   291858590</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858590 LenY=   291828565</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= 402652708 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=113282491.</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= 1.52D+02 4.36D+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= 9.84D+01 2.38D+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= 1.51D-01 3.91D-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= 7.14D-05 7.50D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 4.88D-09 6.38D-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= 3.90D-13 5.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 1.92D-16 1.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 415 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 121.71 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">129.177 2.580 128.615 -8.487 -4.670 107.346</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">180.213 -7.104 212.402 -26.065 -9.803 211.900</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">PT1324S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T14:35:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.80962 -18.80864 -18.76749 -18.76344 -10.03699 -10.03502 -9.95977 -9.95820 -9.94036 -9.92430 -9.89674 -9.89553 -9.89119 -9.87855 -1.01507 -1.00804 -0.93667 -0.93348 -0.76016 -0.70872 -0.70320 -0.66746 -0.61606 -0.60216 -0.58376 -0.51615 -0.50842 -0.47662 -0.47043 -0.45216 -0.42907 -0.41934 -0.41178 -0.40895 -0.39638 -0.39112 -0.38897 -0.36528 -0.35685 -0.35424 -0.35096 -0.34169 -0.33908 -0.32650 -0.32434 -0.31986 -0.30428 -0.29817 -0.29587 -0.26262 -0.25783 -0.24078 -0.23532 -0.21431</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.05880 -0.05053 -0.01551 0.04478 0.05869 0.08731 0.09590 0.10095 0.10231 0.10909 0.11995 0.12845 0.13809 0.14604 0.14976 0.15212 0.15474 0.16431 0.16665 0.16818 0.17449 0.18442 0.18993 0.19501 0.19553 0.20270 0.20460 0.21583 0.22993 0.24248 0.25074 0.25778 0.26254 0.26857 0.27208 0.27395 0.28379 0.29191 0.30506 0.30868 0.31087 0.32311 0.32623 0.34552 0.35037 0.37594 0.39068 0.39761 0.40746 0.41083 0.43625 0.45309 0.47174 0.47853 0.49019 0.51117 0.52370 0.54005 0.55131 0.56567 0.57052 0.61804 0.64496 0.68378 0.71666 0.73634 0.74370 0.79498 0.80087 0.82330 0.83832 0.84239 0.87144 0.87964 0.88593 0.89236 0.91640 0.92621 0.93424 0.98583 1.00695 1.02074 1.03519 1.06057 1.07069 1.07598 1.08075 1.08672 1.08976 1.10915 1.12601 1.13611 1.16208 1.18357 1.20268 1.23807 1.26078 1.27260 1.34162 1.44875 1.66497 1.71045 1.73250 1.75653 22.33632 22.46015 22.48031 22.48371 22.49097 22.60966 22.61129 22.63931 22.67283 22.70117 41.49749 41.50803 41.55035 41.56317</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">-0.262299 -0.259909 -0.222944 -0.237389 -0.465891 0.556588 0.242257 0.264671 -0.826294 -0.259269 -0.263481 -0.730525 -0.663519 -0.661627 0.281897 0.214941 0.257558 0.265426 0.227202 0.235427 0.236177 0.224750 0.225809 0.225807 0.219101 0.250988 0.228114 0.216802 0.228814 0.250819</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">-0.262299 -0.259909 -0.222944 -0.237389 -0.183994 0.556588 0.242257 0.264671 -0.088370 0.203360 0.197446 -0.278909 0.034685 0.034808</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">2.59632480e-01 -8.98969135e-01 -5.31058814e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.29177369e+02 2.58045978e+00 1.28614743e+02 -8.48669113e+00 -4.67002749e+00 1.07346366e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.1528 -0.0008 0.0007 0.0009 6.6461 12.0493 23.8179 38.0368 52.2049</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>
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               </property>
               <property>
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</module>
