<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143950</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.6522"
                        y3="-0.4636"
                        z3="0.0246"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.7353"
                        y3="1.6528"
                        z3="-0.0092"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.6880"
                        y3="-0.3223"
                        z3="0.0641"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.9120"
                        y3="0.5882"
                        z3="-0.0139"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.9653"
                        y3="0.1033"
                        z3="-0.0281"/>
                  <atom elementType="C" id="a6" x3="0.6231" y3="0.4352" z3="0.0282"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.9857"
                        y3="-1.0150"
                        z3="-0.0252"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.1676"
                        y3="-0.1779"
                        z3="-0.0190"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.1939"
                        y3="-0.8007"
                        z3="-0.0214"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.7175"
                        y3="-0.9046"
                        z3="0.9929"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.6971"
                        y3="-1.0208"
                        z3="-0.7817"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.8572"
                        y3="1.2043"
                        z3="-0.9197"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.9094"
                        y3="1.2834"
                        z3="0.8342"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.0700"
                        y3="0.6976"
                        z3="-0.9428"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.1200"
                        y3="0.7478"
                        z3="0.8444"/>
                  <atom elementType="H"
                        id="a16"
                        x3="5.0031"
                        y3="-0.6161"
                        z3="-0.0650"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.8815"
                        y3="-1.6293"
                        z3="0.8753"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.8323"
                        y3="-1.6789"
                        z3="-0.8823"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.1042"
                        y3="-1.3533"
                        z3="-0.0235"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <formula concise="C 7 H 10 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</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/C7H10O2/c1-3-5-6-7(8)9-4-2/h1H,4-6H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,4,3,6,2,1/CRV:1.2,3.2,7.3,8.1/rA:19OO1CCCC3CC2C2HHHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s4;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;/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-10411.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=000143950.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000143950</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">5 6 6 4 6 10 11 8 12 13 7 14 15 16 17 18 9 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.4312 1.3663 1.2233 1.5275 1.5146 1.0966 1.097 1.4709 1.0968 1.0966 1.5139 1.0958 1.0957 1.0935 1.095 1.0949 1.2005 1.0649</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">5 4 4 4 6 6 10 3 3 3 8 8 12 1 1 1 7 7 14 1 1 2 5 5 5 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">6 6 10 11 10 11 11 8 12 13 12 13 13 7 14 15 14 15 15 2 3 3 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">115.5029 113.2232 109.7672 109.4831 107.9942 107.9002 108.3424 111.9468 109.6912 109.6629 109.4114 109.5661 106.4073 109.0102 109.4638 109.4632 109.7441 109.744 109.4013 125.8434 108.8472 125.3029 110.9512 110.5996 110.6076 108.8503 108.8464 106.8722</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A29 A30 A31 A32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">4 8 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">8 9 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">9 19 9 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">11 18 11 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1592</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9915</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9631</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.995</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">6 6 6 5 5 6 6 6 10 10 10 11 11 11 4 4 10 10 11 11 1 1 1 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">5 5 5 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">7 14 15 2 3 8 12 13 8 12 13 8 12 13 1 2 1 2 1 2 16 17 18 16 17 18 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">179.9962 -59.956 59.9489 0.0045 179.1175 178.2283 56.5751 -59.9419 -61.0142 177.3327 60.8157 57.7922 -63.8609 179.6221 -176.534 2.585 61.7095 -119.1715 -55.2025 123.9165 179.9943 -59.1074 59.0955 60.1197 -178.982 -60.7791 -60.1319 60.7664 178.9692</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>
                  </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">89</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 2775 NPrTT= 14080 LenC2= 2596 LenP2D= 9197.</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= 110 RedAO= T EigKep= 2.92D-03 NBF= 110</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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 8 out of a maximum of 89</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="51">0.00392 0.00548 0.00579 0.00582 0.01266 0.02130 0.03180 0.03847 0.04495 0.04751 0.04939 0.05379 0.05428 0.05502 0.05656 0.05817 0.06147 0.08356 0.09308 0.10510 0.13044 0.13576 0.15870 0.15947 0.16002 0.16007 0.16311 0.20548 0.21920 0.22541 0.23021 0.24819 0.26289 0.29311 0.29770 0.30859 0.33795 0.34027 0.34045 0.34067 0.34108 0.34155 0.34241 0.34401 0.34996 0.35566 0.36647 0.37946 0.50329 0.86788 1.08485</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.46590408D-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">0.00328691 0.00001023 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000699 0.00000042 0.00000042</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="79">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="79">2.83058 2.63635 2.36895 2.92698 2.87300 2.08948 2.08869 2.78369 2.08993 2.08980 2.88152 2.08829 2.08833 2.08870 2.08473 2.08477 2.33069 2.03054 2.02737 1.94878 1.93160 1.93430 1.89770 1.90015 1.84812 1.95644 1.90962 1.90879 1.91879 1.91953 1.84747 1.86297 1.88901 1.88921 1.96686 1.96687 1.88609 2.15155 1.92746 2.20418 1.91586 1.93596 1.93631 1.89106 1.89103 1.89242 3.14047 3.14573 3.14026 3.14054 3.13287 -1.02888 1.01132 0.00197 -3.13801 -3.13565 1.01424 -1.00201 -1.01906 3.13083 1.11459 1.02593 -1.10737 -3.12361 -3.12166 0.02161 1.02537 -2.11454 -0.98042 2.16285 3.14141 -1.05249 1.05194 1.07007 -3.12383 -1.01940 -1.07018 1.01910 3.12353</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="79">0.00008 -0.00030 -0.00035 -0.00003 0.00019 -0.00002 0.00004 0.00008 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00025 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00005 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00005 0.00008 -0.00007 -0.00001 -0.00002 0.00004 0.00004 0.00000 0.00000 -0.00006 -0.00003 0.00000 0.00005 0.00005 -0.00002 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="79">-0.00026 -0.00023 -0.00028 -0.00011 0.00015 -0.00005 -0.00001 0.00000 -0.00003 -0.00003 0.00006 -0.00004 -0.00005 -0.00013 0.00004 0.00004 -0.00006 -0.00005 0.00030 0.00014 -0.00008 -0.00015 0.00002 -0.00015 0.00022 -0.00005 0.00011 0.00016 -0.00013 -0.00009 0.00001 0.00008 0.00008 0.00013 -0.00023 -0.00023 0.00019 0.00025 -0.00012 -0.00013 0.00003 0.00013 0.00013 0.00000 0.00000 -0.00031 0.00025 0.00029 0.00004 -0.00045 -0.00010 -0.00029 0.00005 -0.00058 0.00037 -0.00021 -0.00009 -0.00025 -0.00014 -0.00002 -0.00018 -0.00001 0.00011 -0.00005 -0.00066 0.00033 -0.00066 0.00032 -0.00086 0.00013 -0.00002 0.00008 -0.00013 -0.00004 0.00007 -0.00015 0.00005 0.00016 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="79">0.00043 -0.00057 -0.00033 -0.00009 0.00058 -0.00006 0.00010 0.00022 0.00011 0.00008 -0.00008 -0.00001 -0.00003 0.00004 0.00015 0.00016 0.00020 0.00007 -0.00011 -0.00014 0.00016 -0.00017 0.00020 -0.00019 0.00016 -0.00007 0.00017 0.00027 -0.00002 -0.00026 -0.00007 -0.00019 -0.00022 -0.00015 -0.00009 -0.00004 0.00066 0.00023 -0.00022 -0.00001 0.00001 0.00010 0.00015 0.00008 0.00007 -0.00041 -0.00085 0.00022 0.00126 0.01030 -0.00161 -0.00194 -0.00137 -0.00018 -0.00063 -0.00001 -0.00005 -0.00021 0.00026 0.00022 0.00006 0.00044 0.00040 0.00025 -0.00296 -0.00343 -0.00321 -0.00368 -0.00340 -0.00387 -0.00004 0.00012 -0.00022 0.00040 0.00057 0.00022 -0.00037 -0.00021 -0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="79">0.00017 -0.00080 -0.00061 -0.00021 0.00073 -0.00010 0.00009 0.00022 0.00008 0.00005 -0.00003 -0.00005 -0.00008 -0.00010 0.00019 0.00020 0.00014 0.00002 0.00019 0.00000 0.00008 -0.00032 0.00022 -0.00034 0.00038 -0.00012 0.00028 0.00043 -0.00015 -0.00036 -0.00007 -0.00010 -0.00014 -0.00003 -0.00032 -0.00027 0.00085 0.00048 -0.00035 -0.00014 0.00004 0.00023 0.00028 0.00009 0.00007 -0.00072 -0.00060 0.00051 0.00130 0.00986 -0.00172 -0.00223 -0.00132 -0.00076 -0.00026 -0.00022 -0.00014 -0.00046 0.00012 0.00020 -0.00012 0.00044 0.00052 0.00020 -0.00362 -0.00311 -0.00387 -0.00336 -0.00426 -0.00375 -0.00006 0.00021 -0.00035 0.00036 0.00063 0.00007 -0.00032 -0.00004 -0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="79">2.83074 2.63555 2.36834 2.92677 2.87373 2.08938 2.08878 2.78391 2.09001 2.08984 2.88149 2.08823 2.08825 2.08861 2.08492 2.08497 2.33082 2.03056 2.02756 1.94878 1.93167 1.93398 1.89792 1.89981 1.84851 1.95631 1.90990 1.90922 1.91864 1.91917 1.84741 1.86286 1.88887 1.88918 1.96654 1.96660 1.88694 2.15203 1.92711 2.20404 1.91589 1.93618 1.93659 1.89115 1.89110 1.89170 3.13987 3.14624 3.14156 3.15040 3.13116 -1.03111 1.01000 0.00121 -3.13827 -3.13587 1.01410 -1.00246 -1.01894 3.13103 1.11447 1.02637 -1.10685 -3.12341 -3.12528 0.01850 1.02150 -2.11790 -0.98468 2.15910 3.14135 -1.05228 1.05159 1.07043 -3.12320 -1.01933 -1.07050 1.01906 3.12293</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">0.000354 0.000070 0.009902 0.003287</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.067958e-06</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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">5 6 6 4 6 10 11 8 12 13 7 14 15 16 17 18 9 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.4979 1.3951 1.2536 1.5489 1.5203 1.1057 1.1053 1.4731 1.1059 1.1059 1.5248 1.1051 1.1051 1.1053 1.1032 1.1032 1.2333 1.0745</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">5 4 4 4 6 6 10 3 3 3 8 8 12 1 1 1 7 7 14 1 1 2 5 5 5 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">6 6 10 11 10 11 11 8 12 13 12 13 13 7 14 15 14 15 15 2 3 3 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">116.1597 111.6569 110.6724 110.8272 108.73 108.8707 105.8896 112.0956 109.4134 109.3658 109.9386 109.9807 105.8523 106.7402 108.2324 108.2436 112.6925 112.6931 108.0649 123.2747 110.4352 126.2901 109.7705 110.9221 110.9425 108.3498 108.3481 108.4274</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">4 8 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">8 9 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">9 19 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">11 18 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9356</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2368</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9235</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">6 6 6 5 5 6 6 6 10 10 10 11 11 11 4 4 10 10 11 11 1 1 1 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">5 5 5 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">7 14 15 2 3 8 12 13 8 12 13 8 12 13 1 2 1 2 1 2 16 17 18 16 17 18 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">179.5004 -58.9502 57.9442 0.1127 -179.7946 -179.6595 58.1118 -57.4107 -58.3877 179.3836 63.8611 58.7813 -63.4474 -178.9698 -178.8582 1.238 58.7496 -121.1542 -56.174 123.9222 179.9898 -60.3031 60.2719 61.3106 -178.9823 -58.4073 -61.317 58.3901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.6522"
                                 y3="-0.4636"
                                 z3="0.0246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.7353"
                                 y3="1.6528"
                                 z3="-0.0092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.6880"
                                 y3="-0.3223"
                                 z3="0.0641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.9120"
                                 y3="0.5882"
                                 z3="-0.0139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.9653"
                                 y3="0.1033"
                                 z3="-0.0281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.6231" y3="0.4352" z3="0.0282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.9857"
                                 y3="-1.0150"
                                 z3="-0.0252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.1676"
                                 y3="-0.1779"
                                 z3="-0.0190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.1939"
                                 y3="-0.8007"
                                 z3="-0.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.7175"
                                 y3="-0.9046"
                                 z3="0.9929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.6971"
                                 y3="-1.0208"
                                 z3="-0.7817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.8572"
                                 y3="1.2043"
                                 z3="-0.9197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.9094"
                                 y3="1.2834"
                                 z3="0.8342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.0700"
                                 y3="0.6976"
                                 z3="-0.9428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.1200"
                                 y3="0.7478"
                                 z3="0.8444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.0031"
                                 y3="-0.6161"
                                 z3="-0.0650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.8815"
                                 y3="-1.6293"
                                 z3="0.8753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.8323"
                                 y3="-1.6789"
                                 z3="-0.8823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.1042"
                                 y3="-1.3533"
                                 z3="-0.0235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h1H,4-6H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,4,3,6,2,1/CRV:1.2,3.2,7.3,8.1/rA:19OO1CCCC3CC2C2HHHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s4;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.2902087 0.5967217 0.5436631</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="76">-0.04202 0.01748 0.02321 0.07811 0.08662 0.09263 0.11058 0.11306 0.11966 0.14973 0.15869 0.15934 0.16807 0.17684 0.18179 0.18652 0.20377 0.21534 0.22669 0.24035 0.24427 0.24823 0.26620 0.26992 0.27475 0.27728 0.29209 0.31424 0.32446 0.33559 0.38604 0.39601 0.41945 0.43343 0.43690 0.46454 0.47226 0.48729 0.53822 0.54143 0.57036 0.64533 0.66517 0.71909 0.76958 0.80546 0.83209 0.86286 0.87587 0.90880 0.91362 0.94820 0.95872 0.97105 1.02614 1.05987 1.06643 1.08203 1.08636 1.11835 1.16034 1.25765 1.27962 1.35149 1.40584 1.64426 1.73584 22.36267 22.43248 22.49531 22.60649 22.62546 22.66350 22.78172 41.50662 41.53775</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="110">O|O|O|O|O|O|O|O|O|O|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</array>
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0.08846 0.01342 0.10925 -0.05851 0.06447 -0.11537 -0.00427 0.00519</matrix>
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                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-45.2050 -58.9935 -52.5573</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7177 -0.1674 0.1250</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.0469 -6.7416 -0.3054 0.7177 -0.1674 0.1250</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.1345 -4.0972 0.3606 -14.3508 -13.3865 -0.3831 0.3358 3.4200 0.0722 0.0589</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2050.3951 -301.9653 -76.5561 133.6603 0.0912 7.7109 0.9443 0.6043 -0.5127 -417.7698 -423.0091 -55.4044 0.7883 0.3596 -0.3903</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.675058"
                                 y3="-0.490134"
                                 z3="-0.006547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.727622"
                                 y3="1.640304"
                                 z3="-0.027994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.717533"
                                 y3="-0.371906"
                                 z3="0.010856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.936586"
                                 y3="0.583027"
                                 z3="-0.021864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.037769"
                                 y3="0.131497"
                                 z3="-0.021569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.595724"
                                 y3="0.393787"
                                 z3="-0.010669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.043507"
                                 y3="-1.014451"
                                 z3="-0.001244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.214667"
                                 y3="-0.14883"
                                 z3="0.006777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.283865"
                                 y3="-0.763118"
                                 z3="0.03144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.743409"
                                 y3="-1.007069"
                                 z3="0.915557">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.739964"
                                 y3="-1.067384"
                                 z3="-0.847904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.884168"
                                 y3="1.215133"
                                 z3="-0.927845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.880357"
                                 y3="1.278983"
                                 z3="0.835712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.122465"
                                 y3="0.757019"
                                 z3="-0.928616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.12637"
                                 y3="0.792192"
                                 z3="0.859836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.071912"
                                 y3="-0.609539"
                                 z3="-0.011509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.921509"
                                 y3="-1.629625"
                                 z3="0.906339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.917685"
                                 y3="-1.665216"
                                 z3="-0.883144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.217472"
                                 y3="-1.294569"
                                 z3="0.054287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h1H,4-6H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,4,3,6,2,1/CRV:1.2,3.2,7.3,8.1/rA:19OO1CCCC3CC2C2HHHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s4;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 2.331707 0.000000 2.395573 2.477694 0.000000 3.767742 2.866334 1.548890 0.000000 1.497876 2.759225 3.789031 4.994806 0.000000 1.395096 1.253595 1.520326 2.539396 2.456115 0.000000 2.425796 4.247768 4.804218 6.189820 1.524834 3.724302 0.000000 4.901640 4.329417 2.507082 1.473067 6.258782 3.848873 7.309614 0.000000 5.965293 5.558324 3.587784 2.706412 7.376278 5.015037 8.331228 1.233346 0.000000 2.639409 3.172192 1.105706 2.197916 4.058553 2.147922 4.873925 2.769399 3.657321 0.000000 2.621723 3.187104 1.105288 2.199569 4.048631 2.149429 4.858110 2.774595 3.664022 1.764495 0.000000 4.052754 2.794987 2.181947 1.105942 5.120652 2.768698 6.400545 2.122296 3.254574 3.104456 2.554502 0.000000 4.059575 2.770937 2.181281 1.105873 5.122462 2.762410 6.407222 2.122774 3.254825 2.554420 3.104915 1.764717 0.000000 2.121459 2.706767 4.111285 5.142613 1.105073 2.712745 2.201464 6.469526 7.621434 4.632275 4.272391 5.027549 5.330434 0.000000 2.121623 2.694722 4.105055 5.143410 1.105098 2.705674 2.201490 6.466992 7.616876 4.267978 4.617676 5.336682 5.030393 1.788802 0.000000 3.398956 4.892333 5.794362 7.109245 2.164941 4.587256 1.105295 8.299396 9.357136 5.902156 5.889574 7.249562 7.253850 2.551256 2.551318 0.000000 2.679243 4.665439 4.889218 6.330455 2.177971 3.999492 1.103190 7.343499 8.297255 4.706285 5.012266 6.720325 6.490503 3.114739 2.549432 1.790656 0.000000 2.679295 4.672713 4.894602 6.329999 2.178243 4.004514 1.103211 7.345872 8.301546 5.039274 4.695992 6.477647 6.726074 2.549836 3.114966 1.790654 1.789841 0.000000 6.939581 6.630564 4.593762 3.780923 8.377853 6.053760 9.265381 2.307857 1.074516 4.565269 4.573143 4.286502 4.286040 8.644632 8.638471 10.312372 9.184728 9.190607 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.3404027 0.5767444 0.5274518</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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 2775 NPrTT= 14080 LenC2= 2589 LenP2D= 9131.</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= 110 RedAO= T EigKep= 3.02D-03 NBF= 110</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19.</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">-422.349644159351</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.423244382177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073600222827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.477838399411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054594017234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.159990884123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.317847515287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.547062113174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.387071229051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.574031001957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026968888783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.575041073498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001010071541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.575069869991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028796494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.575073176707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003306716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.575075636304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002459597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.575091070648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015434344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.575091137475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.575091123625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.575091142679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.575091144471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.575091144472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.575091144467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-422.575091144</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.210459574645e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.811585597053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.554757237030e+02</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=19643870.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56208 IEndB=       56208 NGot=   939524096 MDV=   920829324</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   920829324 LenY=   920816783</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=   6105 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.30175280e-01 -5.55329375e-01 7.32960132e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006602895 -0.018377685 0.001059248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010496192 0.042053492 -0.000839822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001163382 -0.001480157 -0.000522880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006314689 0.001579809 0.000053664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031145678 0.007317509 -0.000752155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030868545 -0.029400546 -0.000157482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003894375 -0.008349130 0.000389791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055670107 0.034191128 0.000506219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052156681 -0.031835155 -0.000138455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009143 -0.006462222 0.002469435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000553176 -0.006539426 -0.001081830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000434713 0.004139002 -0.004300926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077676 0.004624855 0.003887252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000672116 0.007227379 -0.003464770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361608 0.007483307 0.003105900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005669984 0.003113872 -0.000239793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000973242 -0.002740828 0.005848225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000627210 -0.003116171 -0.005777140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005775958 -0.003429034 -0.000044484</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055670107</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015505981</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583198185965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583236752494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038566529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583234711374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002041121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583237719570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003008196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583237726946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583237780563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583237783476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583237783503</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">-422.583237783505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583237783513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-422.583237784</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.204547690081e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.798826063155e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.495352629156e+02</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=19642697.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56208 IEndB=       56208 NGot=   939524096 MDV=   920829324</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   920829324 LenY=   920816783</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=   6105 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="110">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="110">O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="110">-18.807769 -18.765018 -10.032573 -9.960157 -9.929083 -9.924540 -9.914484 -9.900715 -9.899280 -1.009901 -0.932932 -0.744896 -0.708818 -0.671004 -0.618446 -0.569841 -0.508458 -0.480209 -0.453857 -0.447691 -0.424870 -0.408117 -0.396905 -0.372587 -0.363680 -0.350616 -0.348920 -0.332682 -0.314711 -0.304225 -0.260084 -0.240527 -0.234862 -0.229398 -0.049707 0.006500 0.013348 0.054218 0.083538 0.088941 0.103633 0.107034 0.114011 0.144855 0.152065 0.152461 0.162468 0.170408 0.179855 0.184808 0.195330 0.211711 0.223946 0.232603 0.238745 0.249165 0.266368 0.268254 0.272316 0.272909 0.290169 0.309252 0.314652 0.328703 0.383859 0.388641 0.402617 0.423103 0.437829 0.450914 0.469012 0.475517 0.513588 0.532714 0.558402 0.636106 0.666831 0.715214 0.770352 0.798923 0.826086 0.842039 0.858970 0.900553 0.905377 0.946346 0.948491 0.962408 1.024496 1.052999 1.058966 1.074195 1.076366 1.120892 1.139403 1.247561 1.269126 1.319394 1.394518 1.641896 1.720088 22.349466 22.423251 22.487074 22.601202 22.615652 22.648725 22.757977 41.501633 41.535015</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="110">29.115726 29.117181 15.957546 15.959828 15.957710 15.955879 15.953246 15.955521 15.956579 2.486418 2.812914 1.480786 1.548649 1.712436 1.612650 1.552563 1.740684 1.246542 1.378413 1.085651 0.954484 2.157377 1.497640 1.305943 1.229392 1.493876 1.352497 1.122323 1.411432 2.113049 2.237925 1.468857 1.149827 2.145839 2.246463 1.445590 1.314830 2.156421 1.197219 1.249645 1.258256 1.172688 1.068801 1.090525 1.240668 1.228866 1.136799 1.689982 1.065987 1.188029 1.775030 1.365964 1.152738 1.711407 2.053177 0.987320 1.391104 1.174225 1.407352 1.453880 1.311707 1.764306 1.152794 2.036288 1.434852 2.377752 2.287206 2.425902 1.268272 2.302592 1.356072 2.046016 3.108968 1.820293 1.706150 2.146087 2.235160 2.665734 2.438194 2.698722 2.704080 3.454839 3.012318 2.796845 2.933814 3.076398 3.307415 3.045065 2.763963 2.479025 2.463149 2.632853 2.565378 2.949014 2.707964 2.736053 2.761139 3.367009 2.859622 5.067208 5.313784 57.393355 57.384785 57.404118 57.393892 57.386113 57.375387 57.438348 105.850299 105.841698</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.204547690081D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT475.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-19T06:33:56.000+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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.228014 -0.218713 -0.509480 -0.491866 -0.236344 0.241964 -0.682066 0.221563 -0.512386 0.257197 0.256473 0.250010 0.251531 0.224759 0.224978 0.216358 0.229298 0.229252 0.275486</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="29">-9.92454 -9.91448 -9.90072 -9.89928 -1.00990 -0.93293 -0.74490 -0.70882 -0.67100 -0.61845 -0.56984 -0.50846 -0.48021 -0.45386 -0.44769 -0.42487 -0.40812 -0.39690 -0.37259 -0.36368 -0.35062 -0.34892 -0.33268 -0.31471 -0.30423 -0.26008 -0.24053 -0.23486 -0.22940</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="110">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="110">1.13243 0.85925 0.95304 0.89770 0.97520 1.18081 1.25463 0.15197 0.38898 0.46963 1.13254 0.85916 0.97660 0.85827 1.31118 1.05236 1.01171 0.44420 0.21685 0.38251 1.17425 0.81418 0.72727 0.65117 0.83626 0.90139 0.94690 0.07248 0.14612 0.23275 1.17422 0.81429 0.72682 0.64527 0.83656 0.90101 0.95884 0.07132 0.11833 0.23381 1.17444 0.81423 0.75078 0.60107 0.69249 0.90262 0.97825 0.02573 0.09316 0.19589 1.17468 0.81400 0.80871 0.23980 0.86691 0.84718 0.71209 0.03600 0.06210 0.17629 1.17422 0.81437 0.72619 0.68229 0.89555 0.88911 0.93640 0.16679 0.15568 0.23084 1.17459 0.81396 0.76096 0.28637 0.91158 0.82608 0.78551 -0.02709 0.10191 0.16156 1.17452 0.81412 0.73845 0.55345 0.92598 0.83409 0.79753 0.17337 0.23667 0.25633 0.50546 0.23507 0.50565 0.23476 0.50523 0.24360 0.50505 0.24259 0.51305 0.25783 0.51296 0.25773 0.50709 0.28033 0.50871 0.26068 0.50871 0.26062 0.49914 0.22573</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.263641 -0.245379 -0.502769 -0.480483 -0.228662 0.262244 -0.671411 0.204579 -0.504491 0.259469 0.259590 0.251170 0.252357 0.229125 0.229311 0.212585 0.230609 0.230667 0.275131</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">6.53102420e-01 -5.69371127e-01 6.79255622e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6600 -1.4472 0.0173</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2023</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-44.3384 -58.8995 -52.9352</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0272 -0.1088 0.0416</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.7193 -6.8418 -0.8775 1.0272 -0.1088 0.0416</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.7748 -3.1034 0.5030 -12.7626 -13.7263 0.7579 1.4010 3.4797 0.4705 0.4241</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2092.0505 -300.1570 -77.4232 142.3266 -1.8735 9.8559 2.5344 4.8437 1.4492 -432.3533 -439.2562 -54.7893 -1.2754 1.0862 0.1796</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">-422.5832378</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.154E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.221E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.739117,-5.0867364,-0.6523806,0.7636941,-0.0808892,0.0309399</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H10O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6531024 -0.5693711 0.0067926</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="1.67505795"
                        y3="-0.49013355"
                        z3="-0.00654672">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000334564 0.000117269 -0.000001310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000071382 -0.000348267 -0.000014892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000193101 -0.000147193 0.000095592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000171138 -0.000012166 -0.000029866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000095416 0.000150278 0.000022522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000481321 0.000318048 -0.000012446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006746 0.000133977 0.000003967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000144400 0.000093736 0.000029016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000184646 -0.000121347 0.000049377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002193 0.000001213 -0.000018643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003265 0.000014574 -0.000059003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000015839 0.000031144 -0.000027919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000038887 0.000027298 0.000016419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001971 -0.000058404 -0.000045881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005335 -0.000041392 0.000027200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007863 0.000008262 0.000000225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010278 -0.000077379 0.000028182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006840 -0.000084075 -0.000021905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000027243 -0.000005575 -0.000040635</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.7276216"
                        y3="1.64030353"
                        z3="-0.02799368"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.71753254"
                        y3="-0.3719061"
                        z3="0.01085569"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.93658597"
                        y3="0.5830269"
                        z3="-0.02186408"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.03776933"
                        y3="0.13149673"
                        z3="-0.0215688"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.59572428"
                        y3="0.39378679"
                        z3="-0.01066857"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.04350703"
                        y3="-1.01445093"
                        z3="-0.0012437"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.21466709"
                        y3="-0.14882987"
                        z3="0.00677704"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.28386488"
                        y3="-0.76311841"
                        z3="0.03144"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.74340943"
                        y3="-1.00706913"
                        z3="0.91555703"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.73996415"
                        y3="-1.06738426"
                        z3="-0.84790374"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.88416843"
                        y3="1.21513304"
                        z3="-0.92784524"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.88035678"
                        y3="1.2789834"
                        z3="0.83571233"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.12246543"
                        y3="0.7570189"
                        z3="-0.92861602"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.12636975"
                        y3="0.79219187"
                        z3="0.85983579"/>
                  <atom elementType="H"
                        id="a16"
                        x3="5.07191191"
                        y3="-0.6095385"
                        z3="-0.01150918"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.92150874"
                        y3="-1.62962471"
                        z3="0.90633914"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.91768507"
                        y3="-1.6652164"
                        z3="-0.88314426"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.21747181"
                        y3="-1.29456928"
                        z3="0.05428697"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h1H,4-6H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,4,3,6,2,1/CRV:1.2,3.2,7.3,8.1/rA:19OO1CCCC3CC2C2HHHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s4;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143950</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H10O2)]</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="1.67506"
                        y3="-0.49013"
                        z3="-0.00655"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.72762"
                        y3="1.6403"
                        z3="-0.02799"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.71753"
                        y3="-0.37191"
                        z3="0.01086"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.93659"
                        y3="0.58303"
                        z3="-0.02186"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.03777"
                        y3="0.1315"
                        z3="-0.02157"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.59572"
                        y3="0.39379"
                        z3="-0.01067"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.04351"
                        y3="-1.01445"
                        z3="-0.00124"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.21467"
                        y3="-0.14883"
                        z3="0.00678"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.28387"
                        y3="-0.76312"
                        z3="0.03144"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.74341"
                        y3="-1.00707"
                        z3="0.91556"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.73996"
                        y3="-1.06738"
                        z3="-0.8479"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.88417"
                        y3="1.21513"
                        z3="-0.92785"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.88036"
                        y3="1.27898"
                        z3="0.83571"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.12247"
                        y3="0.75702"
                        z3="-0.92862"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.12637"
                        y3="0.79219"
                        z3="0.85984"/>
                  <atom elementType="H"
                        id="a16"
                        x3="5.07191"
                        y3="-0.60954"
                        z3="-0.01151"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.92151"
                        y3="-1.62963"
                        z3="0.90634"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.91769"
                        y3="-1.66522"
                        z3="-0.88314"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.21747"
                        y3="-1.29457"
                        z3="0.05429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <formula concise="C 7 H 10 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</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/C7H10O2/c1-3-5-6-7(8)9-4-2/h1H,4-6H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,4,3,6,2,1/CRV:1.2,3.2,7.3,8.1/rA:19OO1CCCC3CC2C2HHHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s4;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;/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-9763.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=000143950-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000143950</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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">0.000478 0.000121 0.104547 0.039440</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.143043e-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">406.2527742103</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">34</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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="1.675058"
                                 y3="-0.490134"
                                 z3="-0.006547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.727622"
                                 y3="1.640304"
                                 z3="-0.027994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.717533"
                                 y3="-0.371906"
                                 z3="0.010856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.936586"
                                 y3="0.583027"
                                 z3="-0.021864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.037769"
                                 y3="0.131497"
                                 z3="-0.021569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.595724"
                                 y3="0.393787"
                                 z3="-0.010669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.043507"
                                 y3="-1.014451"
                                 z3="-0.001244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.214667"
                                 y3="-0.14883"
                                 z3="0.006777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.283865"
                                 y3="-0.763118"
                                 z3="0.03144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.743409"
                                 y3="-1.007069"
                                 z3="0.915557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.739964"
                                 y3="-1.067384"
                                 z3="-0.847904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.884168"
                                 y3="1.215133"
                                 z3="-0.927845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.880357"
                                 y3="1.278983"
                                 z3="0.835712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.122465"
                                 y3="0.757019"
                                 z3="-0.928616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.12637"
                                 y3="0.792192"
                                 z3="0.859836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.071912"
                                 y3="-0.609539"
                                 z3="-0.011509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.921509"
                                 y3="-1.629625"
                                 z3="0.906339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.917685"
                                 y3="-1.665216"
                                 z3="-0.883144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.217472"
                                 y3="-1.294569"
                                 z3="0.054287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h1H,4-6H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,4,3,6,2,1/CRV:1.2,3.2,7.3,8.1/rA:19OO1CCCC3CC2C2HHHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s4;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 2.331708 0.000000 2.395574 2.477695 0.000000 3.767742 2.866335 1.548889 0.000000 1.497876 2.759224 3.789031 4.994806 0.000000 1.395097 1.253596 1.520327 2.539396 2.456115 0.000000 2.425796 4.247768 4.804218 6.189820 1.524834 3.724303 0.000000 4.901640 4.329417 2.507082 1.473067 6.258781 3.848872 7.309614 0.000000 5.965294 5.558325 3.587784 2.706412 7.376278 5.015037 8.331228 1.233346 0.000000 2.639409 3.172192 1.105706 2.197916 4.058552 2.147922 4.873925 2.769399 3.657322 0.000000 2.621723 3.187105 1.105288 2.199569 4.048631 2.149429 4.858110 2.774595 3.664022 1.764496 0.000000 4.052754 2.794986 2.181946 1.105942 5.120651 2.768697 6.400544 2.122296 3.254574 3.104455 2.554501 0.000000 4.059575 2.770938 2.181280 1.105872 5.122462 2.762410 6.407222 2.122773 3.254824 2.554420 3.104915 1.764717 0.000000 2.121459 2.706767 4.111285 5.142613 1.105073 2.712745 2.201464 6.469526 7.621433 4.632274 4.272390 5.027548 5.330434 0.000000 2.121623 2.694722 4.105056 5.143410 1.105099 2.705675 2.201490 6.466992 7.616877 4.267978 4.617677 5.336682 5.030394 1.788802 0.000000 3.398956 4.892333 5.794363 7.109245 2.164942 4.587257 1.105295 8.299396 9.357136 5.902156 5.889574 7.249562 7.253850 2.551256 2.551318 0.000000 2.679243 4.665440 4.889219 6.330455 2.177972 3.999493 1.103191 7.343499 8.297255 4.706285 5.012266 6.720325 6.490504 3.114739 2.549433 1.790656 0.000000 2.679294 4.672713 4.894602 6.329999 2.178243 4.004514 1.103211 7.345872 8.301546 5.039274 4.695992 6.477647 6.726074 2.549836 3.114966 1.790654 1.789841 0.000000 6.939581 6.630565 4.593761 3.780923 8.377853 6.053760 9.265381 2.307857 1.074516 4.565269 4.573143 4.286502 4.286039 8.644632 8.638471 10.312372 9.184728 9.190607 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H10O2</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="-1.491208"
                                 y3="-0.446268"
                                 z3="0.004588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.505798"
                                 y3="1.666934"
                                 z3="-0.009833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.903165"
                                 y3="-0.371148"
                                 z3="-0.005789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.139025"
                                 y3="0.562298"
                                 z3="0.01391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.842596"
                                 y3="0.199781"
                                 z3="0.002829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.396216"
                                 y3="0.418153"
                                 z3="-0.003528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.868646"
                                 y3="-0.928196"
                                 z3="-0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.403868"
                                 y3="-0.192682"
                                 z3="0.00377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.461958"
                                 y3="-0.826327"
                                 z3="-0.005377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.92083"
                                 y3="-1.023401"
                                 z3="-0.898447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.910098"
                                 y3="-1.050811"
                                 z3="0.865802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.094764"
                                 y3="1.211993"
                                 z3="0.907802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.098305"
                                 y3="1.243064"
                                 z3="-0.856637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.919252"
                                 y3="0.843491"
                                 z3="0.897785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.916231"
                                 y3="0.845434"
                                 z3="-0.891013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.889653"
                                 y3="-0.504854"
                                 z3="-0.00132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.754506"
                                 y3="-1.562237"
                                 z3="-0.895653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.757619"
                                 y3="-1.564577"
                                 z3="0.894184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.385959"
                                 y3="-1.374705"
                                 z3="-0.014767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h1H,4-6H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,4,3,6,2,1/CRV:1.2,3.2,7.3,8.1/rA:19OO1CCCC3CC2C2HHHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s4;s8;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.3404012 0.5767444 0.5274518</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= 2775 NPrTT= 14080 LenC2= 2589 LenP2D= 9131.</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= 110 RedAO= T EigKep= 3.02D-03 NBF= 110</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19.</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">-422.366847747500</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.433122336711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066274589212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.467731444340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034609107629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.213985689857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.253745754483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.564802846370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.350817156512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.582295378382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017492532012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583136302081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000840923700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583173365126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037063044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583178158707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004793581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583180847512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002688805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583236580649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055733137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583236646958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583236623040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583236654942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583236657082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583236657099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583236657107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.583236657109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-422.583236657</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">4.204547755605e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.798826042330e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.495352559026e+02</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=19642881.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56392 IEndB=       56392 NGot=   939524096 MDV=   920829140</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   920829140 LenY=   920816599</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=   6105 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 939523792 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=19635631.</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= 6105 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 4.31D-15 1.67D-09 XBig12= 1.23D+02 5.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 8.49D+01 3.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 5.38D-01 1.53D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 1.90D-04 2.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 3.85D-08 3.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 5.14D-12 3.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.31D-15 1.67D-09 XBig12= 4.06D-16 2.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 261 with 60 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 79.55 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">114.252 -8.825 72.167 -0.207 0.081 52.231</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">162.853 -25.482 141.348 -0.568 0.078 80.696</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">PT380.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-19T06:35:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-18.80777 -18.76502 -10.03257 -9.96016 -9.92908 -9.92454 -9.91448 -9.90071 -9.89928 -1.00990 -0.93293 -0.74490 -0.70882 -0.67100 -0.61845 -0.56984 -0.50846 -0.48021 -0.45386 -0.44769 -0.42487 -0.40812 -0.39690 -0.37259 -0.36368 -0.35062 -0.34892 -0.33268 -0.31471 -0.30422 -0.26008 -0.24053 -0.23486 -0.22940</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="76">-0.04971 0.00650 0.01335 0.05422 0.08354 0.08894 0.10363 0.10703 0.11401 0.14486 0.15207 0.15246 0.16247 0.17041 0.17985 0.18481 0.19533 0.21171 0.22395 0.23260 0.23875 0.24916 0.26637 0.26825 0.27232 0.27291 0.29017 0.30925 0.31465 0.32871 0.38386 0.38864 0.40262 0.42310 0.43783 0.45092 0.46901 0.47552 0.51359 0.53272 0.55840 0.63611 0.66683 0.71521 0.77035 0.79892 0.82608 0.84204 0.85897 0.90055 0.90538 0.94635 0.94849 0.96241 1.02450 1.05300 1.05897 1.07419 1.07637 1.12089 1.13940 1.24756 1.26912 1.31939 1.39452 1.64190 1.72009 22.34947 22.42325 22.48707 22.60120 22.61565 22.64872 22.75798 41.50163 41.53502</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.263645 -0.245389 -0.502779 -0.480479 -0.228675 0.262268 -0.671400 0.204587 -0.504502 0.259471 0.259590 0.251168 0.252355 0.229127 0.229311 0.212583 0.230608 0.230665 0.275135</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.263645 -0.245389 0.016282 0.023045 0.229762 0.262268 0.002456 0.204587 -0.229368</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">-6.63179814e-01 -5.57641661e-01 1.25684056e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.14251950e+02 -8.82456559e+00 7.21673012e+01 -2.06860162e-01 8.11050720e-02 5.22305516e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-36.3659 -5.5865 0.0005 0.0005 0.0008 4.3876 31.4880 40.9041 57.9604</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="51">14.2517 38.5899 57.8881 80.2913 147.9363 171.5147 246.5818 248.2411 323.5217 327.0656 392.1701 492.6172 550.6366 635.1465 645.6502 679.8218 770.1594 795.6685 807.5396 912.5185 954.3107 1014.6484 1020.5585 1063.2791 1112.7333 1135.3681 1137.8858 1160.0406 1247.1986 1272.2707 1276.0189 1347.7919 1364.8356 1397.7658 1443.2453 1458.4786 1463.0076 1473.5743 1486.1732 1636.6112 2144.6506 2996.2803 3001.1787 3009.7252 3015.2975 3046.9055 3068.2575 3074.0927 3092.9708 3108.7834 3428.0008</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">2.1317 3.6094 2.6007 4.1290 2.1033 4.0428 5.2887 1.2798 3.0649 4.6796 4.3208 5.0103 2.5634 1.2301 1.2251 6.4618 1.3902 1.0985 3.7110 5.9523 4.0964 2.0003 2.3274 3.5823 2.2812 1.4677 3.0960 1.1638 1.1351 1.0991 1.4806 1.3914 1.6419 1.2688 1.0811 1.0855 1.0406 1.0582 1.0700 9.6370 6.0441 1.0358 1.0602 1.0581 1.0604 1.0997 1.1067 1.1010 1.0985 1.1026 1.1589</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0003 0.0032 0.0051 0.0157 0.0271 0.0701 0.1895 0.0465 0.1890 0.2949 0.3915 0.7164 0.4579 0.2924 0.3009 1.7595 0.4858 0.4097 1.4258 2.9202 2.1980 1.2133 1.4282 2.3862 1.6641 1.1147 2.3618 0.9227 1.0403 1.0482 1.4204 1.4891 1.8021 1.4606 1.3267 1.3604 1.3123 1.3538 1.3924 15.2084 16.3793 5.4786 5.6264 5.6471 5.6802 6.0149 6.1386 6.1300 6.1916 6.2784 8.0236</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">0.0687 0.6583 0.0004 0.6897 7.6707 1.4823 8.5330 1.2817 10.0384 10.6499 3.1673 9.4263 0.9883 77.8634 75.7226 4.5077 10.8194 3.5095 3.3996 30.5479 12.0573 1.0667 52.8913 31.7057 13.0488 6.0166 334.1339 0.9637 0.0083 0.4971 82.2654 16.0156 26.6346 18.2701 22.6214 20.6845 12.2284 5.2545 13.8726 177.4657 9.6376 20.5664 6.0718 18.0778 13.4958 1.6866 8.0791 13.9616 29.5561 44.6013 66.7084</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2907">0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.17 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 0.05 0.00 0.00 -0.05 0.07 0.15 -0.19 -0.07 -0.15 -0.19 -0.03 -0.19 0.31 0.03 0.18 0.31 0.07 0.18 -0.25 -0.06 -0.18 -0.25 0.00 0.00 0.15 -0.06 -0.19 0.31 0.06 0.19 0.31 0.00 0.01 -0.14 0.00 0.00 -0.19 0.00 0.00 0.25 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 0.15 -0.08 -0.13 0.09 0.08 0.13 0.10 -0.01 0.23 -0.39 0.02 -0.21 -0.40 0.09 0.09 -0.16 -0.09 -0.10 -0.16 0.00 0.00 0.17 -0.09 -0.11 0.18 0.08 0.10 0.18 0.00 -0.01 0.31 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.25 0.00 0.00 0.03 0.00 0.00 -0.17 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.17 -0.02 -0.19 0.39 0.02 0.18 0.39 0.11 0.08 -0.02 -0.10 -0.07 -0.02 -0.07 0.16 -0.30 0.07 -0.16 -0.30 0.00 0.00 -0.23 0.08 -0.17 0.08 -0.08 0.17 0.08 0.00 0.00 -0.26 0.05 0.08 0.00 -0.06 0.14 0.00 0.01 0.16 0.00 0.05 0.10 0.00 -0.01 -0.08 0.00 0.00 0.15 0.00 0.14 -0.21 0.00 -0.03 -0.05 0.00 -0.17 -0.28 0.00 0.00 0.16 0.00 -0.01 0.15 -0.01 0.11 0.09 0.01 0.11 0.10 0.00 -0.09 -0.08 -0.01 -0.09 -0.09 -0.01 0.08 -0.36 -0.01 0.23 -0.20 0.00 0.23 -0.19 0.00 -0.28 -0.45 -0.01 0.00 0.00 0.20 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.05 -0.06 0.17 -0.28 0.05 -0.17 -0.28 -0.04 -0.04 -0.04 0.03 0.04 -0.03 -0.13 0.16 -0.20 0.13 -0.16 -0.20 0.00 0.00 -0.45 0.26 -0.25 0.17 -0.25 0.25 0.17 0.01 0.01 0.11 0.07 -0.17 0.01 -0.07 -0.12 0.00 0.11 0.05 0.00 0.01 0.20 0.00 0.12 -0.03 0.00 0.03 -0.11 0.00 -0.07 0.16 0.00 0.00 0.18 0.00 -0.20 -0.13 0.00 0.21 0.06 -0.01 0.21 0.04 -0.01 -0.04 0.19 0.01 -0.04 0.19 0.00 0.21 -0.01 -0.01 0.22 -0.01 0.00 0.01 0.37 -0.02 -0.20 0.13 0.00 -0.22 0.14 0.01 -0.32 -0.34 0.00 -0.02 0.08 -0.02 0.33 -0.06 0.00 -0.03 -0.17 0.00 -0.20 0.02 0.00 0.00 0.08 0.02 0.06 -0.08 -0.01 0.16 -0.06 0.00 -0.15 0.17 0.01 -0.24 0.04 0.00 0.02 -0.17 0.00 0.01 -0.14 0.02 -0.33 0.02 -0.01 -0.32 0.01 0.00 -0.02 0.05 0.05 -0.04 0.09 0.03 0.08 -0.26 -0.13 0.39 -0.09 0.05 0.21 0.01 0.05 -0.28 -0.02 -0.01 0.00 0.00 -0.09 -0.02 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.10 0.00 0.00 -0.04 -0.01 0.00 0.01 0.01 -0.01 0.02 0.01 0.00 -0.01 0.02 -0.04 0.06 -0.03 0.06 0.06 0.01 0.01 0.00 0.02 -0.02 0.00 0.06 -0.12 0.18 -0.06 0.11 0.18 0.00 0.01 -0.57 0.38 -0.24 0.23 -0.42 0.24 0.23 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.38 0.00 0.01 -0.18 -0.01 -0.01 -0.05 0.00 0.01 -0.05 -0.25 0.36 -0.34 0.25 -0.35 -0.35 -0.01 0.02 -0.03 0.03 -0.02 -0.03 0.01 0.00 0.03 -0.01 0.01 -0.01 0.03 -0.01 -0.01 0.00 0.01 -0.44 -0.08 0.06 0.00 0.25 0.02 0.00 0.09 0.01 -0.01 0.10 0.08 0.00 -0.22 -0.12 0.00 0.03 0.01 0.00 -0.30 -0.10 0.00 0.15 0.12 0.02 0.04 -0.07 -0.01 0.13 0.02 -0.01 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