<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181307</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-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.07955"
                        y3="0.8178"
                        z3="0.44447"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.41777"
                        y3="-0.72057"
                        z3="-1.03678"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.09154"
                        y3="0.19977"
                        z3="0.22325"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.71576"
                        y3="-0.20746"
                        z3="-0.24886"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.71752"
                        y3="-0.64647"
                        z3="0.08072"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.64261"
                        y3="-0.21873"
                        z3="0.54562"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.57743"
                        y3="1.4116"
                        z3="-0.58351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.0574"
                        y3="-0.98439"
                        z3="0.08078"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.76189"
                        y3="0.43653"
                        z3="0.37903"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.10119"
                        y3="0.0684"
                        z3="-0.17957"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.05391"
                        y3="0.49181"
                        z3="1.30391"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.66273"
                        y3="-0.49844"
                        z3="-1.29818"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.99765"
                        y3="-1.59721"
                        z3="0.58434"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.72547"
                        y3="-0.88302"
                        z3="-1.00583"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.69722"
                        y3="0.07327"
                        z3="1.59454"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.88125"
                        y3="2.25266"
                        z3="-0.49314"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.67395"
                        y3="1.17871"
                        z3="-1.64964"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.55775"
                        y3="1.7522"
                        z3="-0.2338"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.7031"
                        y3="-1.85433"
                        z3="0.64502"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.16959"
                        y3="-1.2950"
                        z3="-0.96376"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.05451"
                        y3="-0.7291"
                        z3="0.45467"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.44345"
                        y3="1.41137"
                        z3="-0.05677"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.84145"
                        y3="0.62632"
                        z3="1.47233"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.99097"
                        y3="0.62366"
                        z3="0.10087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
               </bondArray>
               <formula concise="C 8 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08440000000002</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/C8H14O2/c1-7(2)5-3-4-6-8(9)10/h3,5,7,9H,4,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,4,9,3,10,1,2/E:(1,2)/CRV:3.3,5.3,8.3,10.1/rA:24OO1CC3CC3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s1s2s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/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-9597.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=000181307.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000181307</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 3 3 3 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 24 10 4 7 8 11 6 12 6 9 13 14 15 16 17 18 19 20 21 10 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.3814 0.9932 1.2073 1.5105 1.5348 1.5347 1.1201 1.3353 1.0902 1.4997 1.5338 1.1118 1.112 1.0902 1.0955 1.0955 1.0951 1.0958 1.0955 1.0951 1.4971 1.1143 1.1125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">10 4 4 4 7 7 8 3 3 6 6 6 6 9 9 13 4 4 5 3 3 3 16 16 17 3 3 3 19 19 20 5 5 5 10 10 22 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">24 7 8 11 8 11 11 6 12 12 9 13 14 13 14 14 5 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 2 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">112.8059 109.6905 109.6448 109.9535 111.1733 108.1753 108.173 123.2531 114.6519 122.0947 110.8464 109.3904 111.7185 110.1301 109.5948 105.0044 123.1523 122.0024 114.8403 111.2007 111.8142 111.1684 107.4253 107.6817 107.3378 111.1785 111.8219 111.1901 107.397 107.679 107.361 111.2814 110.3084 111.1178 108.9563 110.1607 104.8051 119.3119 109.369 131.3166</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">24 24 7 7 8 8 11 11 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 3 3 12 12 9 9 13 13 14 14 6 6 6 13 13 13 14 14 14 5 5 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 10 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">2 9 6 12 6 12 6 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 15 5 15 4 15 4 15 4 15 10 22 23 10 22 23 10 22 23 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">0.3798 -179.0989 119.617 -60.58 -118.0339 61.7691 0.7761 -179.4209 -57.7896 62.2919 -177.7603 -179.2246 -59.1432 60.8047 62.1425 -177.776 -57.8282 57.7153 -62.3201 177.6823 179.1771 59.1416 -60.856 -62.1886 177.7759 57.7783 178.8909 -0.2586 -0.8978 179.9528 126.2252 -54.5697 -112.1448 67.0603 3.6806 -177.1143 -175.3935 -54.3375 61.4489 63.4117 -175.5324 -59.7459 -51.6233 69.4327 -174.7809 -161.3236 19.2816 76.8318 -102.563 -37.6199 142.9853</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">124</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 3916 NPrTT= 19558 LenC2= 3596 LenP2D= 12358.</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= 128 RedAO= T EigKep= 2.36D-03 NBF= 128</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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 13 out of a maximum of 124</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="66">0.00033 0.00207 0.00297 0.00310 0.00312 0.00591 0.01603 0.01683 0.01951 0.02939 0.03633 0.04059 0.04177 0.04599 0.04695 0.04822 0.05438 0.05466 0.05491 0.05545 0.05549 0.05713 0.09244 0.09546 0.12720 0.13274 0.14467 0.15962 0.16000 0.16000 0.16000 0.16008 0.16014 0.16047 0.16272 0.16643 0.17898 0.21733 0.21939 0.21996 0.22659 0.25120 0.26396 0.28609 0.29048 0.29460 0.31400 0.31615 0.31905 0.32287 0.32396 0.32611 0.32865 0.33323 0.34162 0.34179 0.34183 0.34230 0.34258 0.34616 0.34787 0.35150 0.44702 0.48919 0.59482 0.87748</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.29176374D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00076545 0.00000053</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="114">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="114">2.65760 1.88221 2.36256 2.86962 2.93366 2.93369 2.09612 2.56679 2.08551 2.86258 2.92284 2.09400 2.08873 2.08438 2.08778 2.09200 2.09044 2.08744 2.09195 2.09055 2.86491 2.09030 2.09418 1.90299 1.93231 1.93096 1.88989 1.92875 1.89038 1.89015 2.19039 2.01651 2.07627 1.95128 1.92633 1.92449 1.89160 1.91295 1.85441 2.18417 2.07156 2.02743 1.94083 1.93142 1.93387 1.88358 1.89129 1.88085 1.94030 1.93128 1.93361 1.88344 1.89217 1.88109 1.97015 1.93854 1.93504 1.89241 1.87922 1.84296 2.12424 1.93615 2.22280 -0.00383 3.13455 2.07653 -1.07127 -2.06227 1.07311 0.00660 -3.14120 -1.03699 1.05627 3.14157 3.10053 -1.08939 0.99590 1.03264 3.12591 -1.07198 1.02602 -1.06663 3.13123 -3.11072 1.07982 -1.00551 -1.04270 -3.13534 1.06251 3.12987 -0.00458 -0.00532 -3.13977 2.11371 -1.03487 -2.06258 1.07203 -0.01909 3.11552 3.06798 -1.08549 0.95790 0.94098 3.07070 -1.16910 -1.07582 1.05390 3.09729 3.06643 -0.07860 0.91098 -2.23406 -1.07519 2.06296</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="114">-0.00007 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="114">-0.00015 -0.00005 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00003 0.00010 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00006 0.00005 0.00005 0.00008 -0.00018 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00010 0.00011 0.00008 0.00002 0.00005 -0.00039 0.00004 -0.00009 0.00005 0.00001 0.00011 -0.00028 -0.00028 -0.00028 -0.00028 -0.00026 -0.00026 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00018 -0.00019 -0.00018 -0.00016 -0.00017 -0.00017 -0.00020 -0.00021 -0.00021 -0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00005 0.00003 0.00001 -0.00012 -0.00014 -0.00042 -0.00024 -0.00061 -0.00048 -0.00031 -0.00067 -0.00034 -0.00016 -0.00053 -0.00084 -0.00074 -0.00107 -0.00096 -0.00064 -0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="114">-0.00007 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00003 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00006 0.00000 0.00000 0.00004 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00005 -0.00002 0.00000 -0.00008 0.00004 0.00009 0.00004 -0.00012 -0.00009 -0.00019 -0.00038 -0.00044 -0.00040 -0.00046 -0.00035 -0.00042 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 0.00002 0.00002 0.00008 -0.00008 -0.00014 -0.00006 -0.00013 -0.00005 -0.00012 -0.00023 -0.00019 -0.00013 -0.00025 -0.00020 -0.00014 -0.00029 -0.00025 -0.00019 -0.00017 -0.00027 -0.00024 -0.00034 -0.00024 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="114">-0.00022 -0.00006 0.00007 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00019 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00005 0.00006 0.00007 -0.00003 0.00006 0.00001 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00006 -0.00001 0.00005 0.00008 -0.00014 0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00012 0.00016 0.00006 0.00002 -0.00003 -0.00036 0.00013 -0.00006 -0.00007 -0.00008 -0.00008 -0.00066 -0.00072 -0.00068 -0.00073 -0.00062 -0.00067 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00019 -0.00021 -0.00020 -0.00021 -0.00023 -0.00023 -0.00025 -0.00027 -0.00026 -0.00005 0.00004 0.00001 0.00010 -0.00010 -0.00019 -0.00003 -0.00012 -0.00017 -0.00026 -0.00065 -0.00043 -0.00074 -0.00073 -0.00051 -0.00081 -0.00063 -0.00041 -0.00072 -0.00101 -0.00101 -0.00131 -0.00131 -0.00088 -0.00088</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="114">2.65737 1.88215 2.36263 2.86962 2.93368 2.93368 2.09612 2.56679 2.08551 2.86257 2.92265 2.09401 2.08875 2.08438 2.08778 2.09200 2.09044 2.08745 2.09195 2.09056 2.86483 2.09036 2.09423 1.90306 1.93227 1.93102 1.88990 1.92872 1.89035 1.89017 2.19037 2.01652 2.07628 1.95124 1.92639 1.92448 1.89165 1.91303 1.85427 2.18421 2.07156 2.02740 1.94083 1.93142 1.93385 1.88359 1.89129 1.88086 1.94033 1.93128 1.93362 1.88344 1.89214 1.88108 1.97027 1.93870 1.93510 1.89243 1.87919 1.84261 2.12436 1.93609 2.22273 -0.00391 3.13447 2.07587 -1.07199 -2.06294 1.07238 0.00599 3.14131 -1.03700 1.05627 3.14156 3.10048 -1.08943 0.99586 1.03261 3.12588 -1.07201 1.02582 -1.06684 3.13102 -3.11093 1.07959 -1.00573 -1.04295 -3.13561 1.06225 3.12981 -0.00454 -0.00532 -3.13967 2.11360 -1.03507 -2.06261 1.07191 -0.01926 3.11525 3.06733 -1.08592 0.95716 0.94025 3.07019 -1.16991 -1.07645 1.05349 3.09657 3.06542 -0.07961 0.90967 -2.23536 -1.07607 2.06208</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">0.000070 0.000010 0.004655 0.000765</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.158611e-08</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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 3 3 3 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 24 10 4 7 8 11 6 12 6 9 13 14 15 16 17 18 19 20 21 10 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4063 0.996 1.2502 1.5185 1.5524 1.5524 1.1092 1.3583 1.1036 1.5148 1.5467 1.1081 1.1053 1.103 1.1048 1.107 1.1062 1.1046 1.107 1.1063 1.516 1.1061 1.1082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">10 4 4 4 7 7 8 3 3 6 6 6 6 9 9 13 4 4 5 3 3 3 16 16 17 3 3 3 19 19 20 5 5 5 10 10 22 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">24 7 8 11 8 11 11 6 12 12 9 13 14 13 14 14 5 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 2 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">109.0335 110.713 110.6359 108.2828 110.5092 108.3107 108.2978 125.5 115.5377 118.9614 111.7999 110.3707 110.2649 108.3808 109.6041 106.2499 125.1439 118.6916 116.1633 111.2014 110.6624 110.8025 107.9211 108.3627 107.7648 111.1711 110.6544 110.7875 107.9129 108.4132 107.7783 112.8815 111.07 110.8698 108.4271 107.6713 105.5939 121.7098 110.933 127.3569</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">24 24 7 7 8 8 11 11 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 3 3 12 12 9 9 13 13 14 14 6 6 6 13 13 13 14 14 14 5 5 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">10 10 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">2 9 6 12 6 12 6 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 15 5 15 4 15 4 15 4 15 10 22 23 10 22 23 10 22 23 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-0.2194 179.5963 118.9766 -61.3792 -118.1593 61.4849 0.3784 180.0226 -59.4152 60.5199 179.9985 177.6472 -62.4177 57.0609 59.1661 179.1012 -61.4202 58.7864 -61.1133 179.4062 -178.2311 61.8691 -57.6114 -59.7422 -179.642 60.8775 179.3281 -0.2624 -0.305 -179.8955 121.1064 -59.2939 -118.1772 61.4225 -1.0938 178.5059 175.7822 -62.1938 54.8835 53.9144 175.9383 -66.9844 -61.6397 60.3843 177.4615 175.6937 -4.5036 52.1951 -128.0022 -61.6037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.079554"
                                 y3="0.817796"
                                 z3="0.444466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.417773"
                                 y3="-0.720572"
                                 z3="-1.036781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.091538"
                                 y3="0.199767"
                                 z3="0.223247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.715763"
                                 y3="-0.207455"
                                 z3="-0.248856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.717522"
                                 y3="-0.646465"
                                 z3="0.080724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.642609"
                                 y3="-0.218732"
                                 z3="0.545623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.577426"
                                 y3="1.411599"
                                 z3="-0.583511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.057397"
                                 y3="-0.984389"
                                 z3="0.080781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.761889"
                                 y3="0.436525"
                                 z3="0.379026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.101188"
                                 y3="0.068403"
                                 z3="-0.179573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.053906"
                                 y3="0.491812"
                                 z3="1.303909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.662726"
                                 y3="-0.498437"
                                 z3="-1.298177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.997652"
                                 y3="-1.597212"
                                 z3="0.584342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.725465"
                                 y3="-0.883023"
                                 z3="-1.00583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.697215"
                                 y3="0.073274"
                                 z3="1.594544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.881245"
                                 y3="2.25266"
                                 z3="-0.493143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.673954"
                                 y3="1.178715"
                                 z3="-1.649641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.557745"
                                 y3="1.752204"
                                 z3="-0.233797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.703098"
                                 y3="-1.854325"
                                 z3="0.645015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.169591"
                                 y3="-1.294995"
                                 z3="-0.963762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.054507"
                                 y3="-0.729097"
                                 z3="0.454671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.443454"
                                 y3="1.411367"
                                 z3="-0.056772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.841452"
                                 y3="0.626324"
                                 z3="1.472325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.99097"
                                 y3="0.623656"
                                 z3="0.100868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08440000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14O2/c1-7(2)5-3-4-6-8(9)10/h3,5,7,9H,4,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,4,9,3,10,1,2/E:(1,2)/CRV:3.3,5.3,8.3,10.1/rA:24OO1CC3CC3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s1s2s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/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">3.8629372 0.3867892 0.3747897</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.03972 -0.01084 0.04443 0.08554 0.10515 0.10804 0.10980 0.11829 0.12933 0.14400 0.15632 0.16375 0.16794 0.17989 0.18246 0.18821 0.19432 0.19815 0.19984 0.20821 0.21779 0.22929 0.24090 0.25365 0.26397 0.27637 0.28484 0.29317 0.30634 0.32092 0.32857 0.34139 0.35065 0.36558 0.38151 0.39400 0.40445 0.41402 0.43497 0.44091 0.45093 0.49158 0.49270 0.51436 0.53741 0.55488 0.56923 0.59502 0.61864 0.65167 0.66660 0.68520 0.72561 0.78415 0.80099 0.82369 0.84525 0.88639 0.91768 0.93271 0.96199 0.96729 0.99129 1.02385 1.06167 1.07292 1.08784 1.09784 1.11249 1.13513 1.15986 1.19229 1.25058 1.26588 1.37575 1.39582 1.40975 1.54148 1.68830 22.37422 22.44779 22.54560 22.59052 22.63647 22.66273 22.67736 22.75411 41.45270 41.53377</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="128">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            size="128">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="128">1.13232 0.85943 0.95098 0.87526 1.00037 1.22841 1.23617 0.20472 0.46367 0.47153 1.13245 0.85923 0.97495 0.82795 1.28743 1.06834 1.05635 0.42038 0.30103 0.27721 1.17432 0.81416 0.72833 0.55685 0.86756 0.85901 0.89804 0.06023 0.03912 0.13510 1.17446 0.81401 0.75751 0.47279 0.91061 0.76700 0.91398 0.02683 0.22206 0.13404 1.17424 0.81424 0.72443 0.64609 0.87053 0.88240 0.92975 0.08785 0.13574 0.20485 1.17442 0.81408 0.75390 0.47608 0.90726 0.78305 0.91486 0.03102 0.23132 0.11675 1.17425 0.81430 0.72796 0.67779 0.91882 0.89082 0.90635 0.22844 0.17256 0.19400 1.17425 0.81431 0.72788 0.67804 0.90004 0.89289 0.92304 0.19125 0.17346 0.22930 1.17423 0.81421 0.72764 0.62779 0.85734 0.91012 0.92683 0.07207 0.15918 0.20650 1.17463 0.81392 0.81239 0.21177 0.88973 0.77353 0.79176 0.10301 0.12153 0.13470 0.51309 0.28531 0.52017 0.22848 0.50883 0.27352 0.50906 0.25621 0.52067 0.24011 0.51473 0.25798 0.51473 0.27677 0.51542 0.26630 0.51446 0.25615 0.51471 0.27636 0.51547 0.26669 0.50193 0.23611 0.50450 0.24533 0.47343 0.15384</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6639 0.9691 1.0294</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5619</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.2827 -64.6808 -62.5299</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7966 2.9754 -2.3430</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8818 -3.5163 -1.3654 2.7966 2.9754 -2.3430</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">84.5966 -5.8169 7.2320 7.3235 14.4318 10.0860 -0.3862 -1.0193 2.2065 -13.3444</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2825.2207 -315.1466 -185.4544 57.1278 -1.9007 -8.1443 -6.6798 2.8366 -0.7420 -641.9964 -618.9670 -87.1431 -36.5763 -4.8473 5.6601</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="4.100134"
                                 y3="1.089025"
                                 z3="0.123151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.583614"
                                 y3="-1.103951"
                                 z3="-0.43648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.127659"
                                 y3="0.183515"
                                 z3="0.231613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.736431"
                                 y3="-0.20333"
                                 z3="-0.238279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.7504"
                                 y3="-0.680005"
                                 z3="0.072918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.631145"
                                 y3="-0.279124"
                                 z3="0.547562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.61721"
                                 y3="1.463737"
                                 z3="-0.497357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.12522"
                                 y3="-0.984801"
                                 z3="0.008054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.792763"
                                 y3="0.432412"
                                 z3="0.334232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.202807"
                                 y3="0.01823"
                                 z3="-0.03808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.080599"
                                 y3="0.398029"
                                 z3="1.318876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.646374"
                                 y3="-0.443158"
                                 z3="-1.311739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.084361"
                                 y3="-1.600575"
                                 z3="0.59147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.729352"
                                 y3="-0.922651"
                                 z3="-1.005223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.726578"
                                 y3="-0.040166"
                                 z3="1.620134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.937056"
                                 y3="2.314253"
                                 z3="-0.311329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.663208"
                                 y3="1.297201"
                                 z3="-1.590828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.630673"
                                 y3="1.746884"
                                 z3="-0.156144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.803474"
                                 y3="-1.893003"
                                 z3="0.548288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.197479"
                                 y3="-1.23613"
                                 z3="-1.067625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.137453"
                                 y3="-0.709435"
                                 z3="0.359335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.539957"
                                 y3="1.353327"
                                 z3="-0.223933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.799082"
                                 y3="0.724276"
                                 z3="1.403279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.016288"
                                 y3="0.784839"
                                 z3="-0.122198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08440000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14O2/c1-7(2)5-3-4-6-8(9)10/h3,5,7,9H,4,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,4,9,3,10,1,2/E:(1,2)/CRV:3.3,5.3,8.3,10.1/rA:24OO1CC3CC3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s1s2s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.321448 0.000000 7.285101 6.866228 0.000000 5.988848 5.399377 1.518540 0.000000 3.788496 2.909694 3.976203 2.551154 0.000000 4.943374 4.406003 2.558601 1.358288 1.514812 0.000000 7.751312 7.645168 1.552426 2.526572 4.898659 3.611926 0.000000 8.483539 7.722559 1.552440 2.525409 4.885568 3.605219 2.551245 0.000000 2.408247 2.482248 4.927781 3.631411 1.546699 2.535177 5.569828 6.094046 0.000000 1.406340 1.250211 6.338363 4.948256 2.552284 3.889804 6.986634 7.396497 1.516043 0.000000 7.312329 7.053293 1.109221 2.143164 4.170266 2.655803 2.173105 2.172949 4.971957 6.439469 0.000000 6.117912 5.343735 2.229093 1.103605 2.778110 2.124758 2.860710 2.860053 3.911970 5.034843 3.112030 0.000000 4.067942 2.747650 4.588419 3.255403 1.108096 2.165900 5.716671 5.278190 2.168188 2.739466 4.676583 3.524023 0.000000 4.084390 2.916016 4.198797 2.680617 1.105309 2.162456 4.984513 4.959582 2.182013 2.817553 4.654176 2.442937 1.770605 0.000000 5.178144 4.892755 2.782663 2.121349 2.232652 1.103005 3.886032 3.878389 2.867743 4.265342 2.413335 3.099081 2.602408 3.129059 0.000000 7.156256 7.363350 2.207070 2.790172 4.765559 3.574986 1.104805 3.521008 5.131205 6.560816 2.519938 3.204683 5.684428 4.939796 3.762984 0.000000 7.953020 7.721041 2.201908 2.791675 5.114423 4.031243 1.107036 2.824431 5.849900 7.154645 3.100697 2.678499 5.974859 4.956335 4.552210 1.788521 0.000000 8.760010 8.699446 2.203073 3.490948 5.907470 4.538297 1.106212 2.782903 6.574864 8.022817 2.529392 3.877850 6.665285 6.047910 4.646576 1.792855 1.787882 0.000000 8.458147 7.494094 2.206567 2.783227 4.736572 3.559253 3.520763 1.104628 6.063930 7.285919 2.522932 3.196064 4.896766 4.888915 3.748220 4.380711 3.843552 3.798586 0.000000 8.699118 7.807766 2.201801 2.794861 5.107995 4.030313 2.819787 1.107011 6.374341 7.576121 3.100529 2.682635 5.548265 4.937187 4.549893 3.842638 2.641392 3.149099 1.788266 0.000000 9.413992 8.766183 2.202940 3.490020 5.894889 4.530719 2.787065 1.106274 7.023699 8.381370 2.525440 3.879564 6.289594 6.027178 4.636093 3.799240 3.162771 2.560478 1.793331 1.788064 0.000000 2.597081 3.203111 4.833489 3.627410 2.201354 2.823789 5.165590 6.133098 1.106139 2.140582 4.964110 3.816200 3.098062 2.539206 3.237219 4.579810 5.380007 6.183539 6.299781 6.351005 7.013059 0.000000 2.658309 3.148282 5.092936 4.006871 2.200363 2.764972 5.787525 6.321784 1.108190 2.132242 4.891303 4.539317 2.564136 3.107664 2.647708 5.281942 6.255360 6.694720 6.242580 6.775493 7.159670 1.763709 0.000000 0.996024 2.391413 8.173778 6.825626 4.514603 5.785680 8.668272 9.312130 3.274698 1.970655 8.233219 6.878521 4.653984 4.698200 6.057794 8.101269 8.817768 9.694872 9.241677 9.480066 10.274395 3.523976 3.561062 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7602894 0.3783309 0.3565235</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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 3916 NPrTT= 19558 LenC2= 3584 LenP2D= 12281.</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= 128 RedAO= T EigKep= 2.48D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 125 126 126 126 126 MxSgAt= 24 MxSgA2= 24.</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">-462.773376020608</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.803065106876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029689086268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.995704453237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192639346360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.354482071251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.641222381986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.010061989011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.655579917760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.080080909269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070018920258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.081009465119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000928555850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.081057955994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048490875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.081064442467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006486474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.081166379852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101937385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.081166037895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000341958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.081166560507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000522613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.081166562581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.081166571502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.081166572093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.081166572121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.081166572119</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">-463.081166572</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">4.612332640978e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.084837449391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.583301993882e+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=35227462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69286 IEndB=       69286 NGot=   402653184 MDV=   368499003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   368499003 LenY=   368482178</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=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.61212058e-01 3.81281375e-01 4.04994570e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013895376 0.020562762 0.019366344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003649352 -0.049032321 -0.050573906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095521 0.001698364 0.004632156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022147644 0.006129055 0.004687818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002249755 -0.007531988 -0.005610853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019120032 -0.006200381 -0.001167757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002162054 0.004645748 0.000943863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003349923 -0.002828712 0.002952745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009217803 0.001886946 0.004366222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243991 0.036679927 0.036732568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002282578 -0.002329454 -0.006483519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003705451 -0.002701791 -0.006619091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002654929 0.002234108 0.000811126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001741377 0.002230318 0.003862551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004889199 0.002562513 0.006568201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004210454 0.004711460 0.000866046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076721 -0.003123298 -0.006999188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007068708 0.001957245 0.002322048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002308994 -0.004631324 0.003345494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000334290 -0.000966045 -0.007560918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007019965 0.002293833 0.002269638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001890471 -0.003951126 -0.000624846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002701772 -0.001559556 -0.004856327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001669574 -0.002736283 -0.003230415</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050573906</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012082772</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">-463.089749253592</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089762141377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012887785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089761974326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000167051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089762231503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089762268626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089762270222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089762270366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089762270374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-463.089762270</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.607323930925e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.070064543516e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.512368921878e+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=35227462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69286 IEndB=       69286 NGot=   402653184 MDV=   368499003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   368499003 LenY=   368482178</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=   8256 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="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                     <array dataType="xsd:string" dictRef="x:label" size="128">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="128">-18.811005 -18.769485 -10.039801 -9.919792 -9.905650 -9.902696 -9.898854 -9.896407 -9.882172 -9.881574 -1.017147 -0.937422 -0.743221 -0.722133 -0.670752 -0.610703 -0.606725 -0.542487 -0.512781 -0.493386 -0.447583 -0.435351 -0.413559 -0.405433 -0.392106 -0.366777 -0.359911 -0.357586 -0.346297 -0.334226 -0.334077 -0.326152 -0.302450 -0.296557 -0.285450 -0.279867 -0.277596 -0.236180 -0.212124 -0.052536 -0.016167 0.038658 0.083285 0.101280 0.107759 0.109661 0.116662 0.128569 0.143268 0.149225 0.160851 0.162472 0.167570 0.173197 0.179274 0.186852 0.191427 0.194782 0.209756 0.210785 0.224898 0.238065 0.246843 0.265280 0.267361 0.284529 0.292234 0.303317 0.316706 0.327647 0.339874 0.347204 0.359590 0.371456 0.386431 0.397260 0.406451 0.424402 0.435606 0.444596 0.477849 0.481838 0.498582 0.509107 0.546543 0.563398 0.576304 0.617309 0.640963 0.645733 0.685569 0.705312 0.770932 0.798719 0.810572 0.852247 0.886307 0.909376 0.924363 0.954155 0.975958 0.985979 1.026596 1.049199 1.073210 1.075146 1.086060 1.100491 1.130820 1.161641 1.182921 1.238436 1.266961 1.368750 1.389434 1.410254 1.559661 1.672852 22.359225 22.438075 22.541827 22.588039 22.627523 22.656912 22.668209 22.739940 41.450455 41.519781</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="128">29.116225 29.117233 15.958102 15.956109 15.959569 15.957627 15.956204 15.956289 15.957342 15.957379 2.510928 2.858222 1.421058 1.408012 1.540623 1.349742 1.603269 1.741701 1.470303 1.099687 1.545179 1.037766 2.135401 1.254348 1.132036 1.358660 1.108973 1.423579 1.342875 1.071977 1.813688 1.357982 1.146882 1.188055 1.221580 1.280593 2.400905 2.388164 1.261927 2.264858 1.433513 1.549460 1.001292 1.149389 1.021530 1.089106 0.992966 1.200685 1.044352 2.673422 1.247495 1.059513 1.397465 1.141312 1.249740 1.122387 1.038236 1.156865 1.161596 1.447983 1.359737 1.376447 1.615415 1.179478 1.167727 1.484629 1.459077 1.434332 1.450947 1.296462 1.059007 1.486879 2.038653 1.404248 1.938333 1.890408 1.727291 2.408538 2.183634 2.203328 2.249185 2.220945 2.991868 1.690596 1.668798 1.601348 2.850140 2.415134 2.856668 2.648653 2.151481 2.200303 2.906082 2.617249 2.938521 2.776935 3.012934 3.037257 2.933938 3.171586 2.995970 2.859509 2.834386 2.637623 2.648167 2.524135 2.561803 2.662984 2.588746 2.700471 2.607936 2.542294 2.730084 2.843265 2.861744 2.788850 4.826133 5.174015 57.405788 57.402572 57.410664 57.400811 57.397099 57.381182 57.376685 57.396643 105.854786 105.843227</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.607323930925D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1049.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-19T16:44:25.000+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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.422846 -0.205325 -0.132713 -0.193294 -0.470131 -0.202732 -0.705298 -0.704453 -0.475891 0.173037 0.201603 0.251353 0.217654 0.234733 0.239215 0.227285 0.208502 0.218279 0.229390 0.208928 0.217838 0.261964 0.250167 0.372735</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="34">-9.90270 -9.89885 -9.89641 -9.88217 -9.88157 -1.01715 -0.93742 -0.74322 -0.72213 -0.67075 -0.61070 -0.60673 -0.54249 -0.51278 -0.49339 -0.44758 -0.43535 -0.41356 -0.40543 -0.39211 -0.36678 -0.35991 -0.35759 -0.34630 -0.33423 -0.33408 -0.32615 -0.30245 -0.29656 -0.28545 -0.27987 -0.27760 -0.23618 -0.21212</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.05254 -0.01617 0.03866 0.08328 0.10128 0.10776 0.10966 0.11666 0.12857 0.14327 0.14922 0.16085 0.16247 0.16757 0.17320 0.17927 0.18685 0.19143 0.19478 0.20976 0.21079 0.22490 0.23807 0.24684 0.26528 0.26736 0.28453 0.29223 0.30332 0.31671 0.32765 0.33987 0.34720 0.35959 0.37146 0.38643 0.39726 0.40645 0.42440 0.43561 0.44460 0.47785 0.48184 0.49858 0.50911 0.54654 0.56340 0.57630 0.61731 0.64096 0.64573 0.68557 0.70531 0.77093 0.79872 0.81057 0.85225 0.88631 0.90938 0.92436 0.95416 0.97596 0.98598 1.02660 1.04920 1.07321 1.07515 1.08606 1.10049 1.13082 1.16164 1.18292 1.23844 1.26696 1.36875 1.38943 1.41025 1.55966 1.67285 22.35922 22.43808 22.54183 22.58804 22.62752 22.65691 22.66821 22.73994 41.45045 41.51978</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="128">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="128">-18.81100 -18.76949 -10.03980 -9.91979 -9.90565 -9.90270 -9.89885 -9.89641 -9.88217 -9.88157 -1.01715 -0.93742 -0.74322 -0.72213 -0.67075 -0.61070 -0.60673 -0.54249 -0.51278 -0.49339 -0.44758 -0.43535 -0.41356 -0.40543 -0.39211 -0.36678 -0.35991 -0.35759 -0.34630 -0.33423 -0.33408 -0.32615 -0.30245 -0.29656 -0.28545 -0.27987 -0.27760 -0.23618 -0.21212 -0.05254 -0.01617 0.03866 0.08328 0.10128 0.10776 0.10966 0.11666 0.12857 0.14327 0.14922 0.16085 0.16247 0.16757 0.17320 0.17927 0.18685 0.19143 0.19478 0.20976 0.21079 0.22490 0.23807 0.24684 0.26528 0.26736 0.28453 0.29223 0.30332 0.31671 0.32765 0.33987 0.34720 0.35959 0.37146 0.38643 0.39726 0.40645 0.42440 0.43561 0.44460 0.47785 0.48184 0.49858 0.50911 0.54654 0.56340 0.57630 0.61731 0.64096 0.64573 0.68557 0.70531 0.77093 0.79872 0.81057 0.85225 0.88631 0.90938 0.92436 0.95416 0.97596 0.98598 1.02660 1.04920 1.07321 1.07515 1.08606 1.10049 1.13082 1.16164 1.18292 1.23844 1.26696 1.36875 1.38943 1.41025 1.55966 1.67285 22.35922 22.43808 22.54183 22.58804 22.62752 22.65691 22.66821 22.73994 41.45045 41.51978</array>
                        <matrix cols="128"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="128">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="128">1.13238 0.85936 0.95518 0.89034 1.00998 1.17316 1.25775 0.22294 0.41004 0.50608 1.13255 0.85916 0.97817 0.85303 1.27877 1.07732 1.01761 0.42055 0.25890 0.35706 1.17434 0.81416 0.72799 0.56663 0.85846 0.85177 0.90349 0.06057 0.04137 0.13945 1.17450 0.81405 0.75803 0.47661 0.90293 0.75767 0.90845 0.02337 0.23285 0.13165 1.17426 0.81425 0.72526 0.64901 0.86179 0.88404 0.92950 0.08664 0.13119 0.19776 1.17446 0.81410 0.75356 0.48891 0.89716 0.77290 0.90958 0.03601 0.24012 0.11740 1.17428 0.81433 0.72673 0.68791 0.91199 0.87984 0.90295 0.22330 0.16722 0.20025 1.17428 0.81433 0.72664 0.68816 0.89059 0.88816 0.91616 0.18590 0.17785 0.22585 1.17425 0.81420 0.72912 0.62845 0.84050 0.91457 0.92964 0.06511 0.15863 0.21965 1.17473 0.81396 0.81289 0.24088 0.88506 0.80379 0.71922 0.11459 0.07230 0.17869 0.51669 0.27911 0.51522 0.25129 0.50826 0.26578 0.51227 0.26270 0.51553 0.25916 0.51107 0.26470 0.51026 0.28425 0.51089 0.27596 0.51091 0.26255 0.51023 0.28414 0.51093 0.27646 0.50557 0.22911 0.50577 0.24312 0.47339 0.15115</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.417217 -0.233114 -0.138229 -0.180100 -0.453712 -0.204215 -0.688794 -0.687928 -0.474115 0.183896 0.204202 0.233497 0.225965 0.225028 0.225307 0.224224 0.205485 0.213155 0.226544 0.205628 0.212607 0.265324 0.251105 0.375457</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.96497005e-01 5.31845310e-01 2.07898055e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7536 1.3518 0.5284</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6354</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.8570 -67.8435 -59.7836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.6141 1.0511 -1.2644</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.6377 -6.3488 1.7111 4.6141 1.0511 -1.2644</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">75.6126 -2.2219 -0.5307 -3.5392 25.3307 1.9533 9.1323 -1.1080 0.9425 -8.9143</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2961.2723 -372.8981 -139.9575 112.6784 -48.2971 4.2185 -0.4693 -16.9335 7.2677 -709.8720 -596.9876 -87.2358 -23.7906 -8.3549 5.4984</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">-463.0897623</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.349E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.994E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.4480115,-4.7201651,1.2721536,3.4304996,0.7814827,-0.940055</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.296497 0.5318453 0.2078981</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="4.10013373"
                        y3="1.08902463"
                        z3="0.123151">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000035540 -0.000047364 -0.000014702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004960 -0.000042658 -0.000013000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000520 -0.000013554 0.000006482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007549 0.000008023 -0.000003491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000027065 0.000035926 0.000014803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001437 0.000014349 -0.000004401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002100 0.000000984 -0.000004070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001604 0.000008063 0.000002716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014608 -0.000073996 -0.000027332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000050249 0.000089874 0.000021841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001297 0.000002354 -0.000000378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004055 -0.000008716 0.000003581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002775 -0.000005689 -0.000004594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002012 -0.000012138 0.000000889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003073 -0.000000652 0.000002389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000337 0.000000290 -0.000003022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001099 -0.000004445 -0.000001408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001257 -0.000001324 0.000000137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000830 -0.000001817 0.000006650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001736 -0.000002837 0.000003657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002071 -0.000002550 0.000005662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000828 0.000022495 0.000006167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000665 0.000027096 0.000000351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000024823 0.000008289 0.000001072</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.58361363"
                        y3="-1.1039507"
                        z3="-0.43648015"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.12765866"
                        y3="0.18351512"
                        z3="0.23161326"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.73643083"
                        y3="-0.20332991"
                        z3="-0.23827861"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.75039977"
                        y3="-0.6800046"
                        z3="0.07291802"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.63114471"
                        y3="-0.27912417"
                        z3="0.54756157"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.61721025"
                        y3="1.46373688"
                        z3="-0.49735658"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.12521956"
                        y3="-0.98480122"
                        z3="0.0080543"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.79276301"
                        y3="0.43241186"
                        z3="0.33423235"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.20280665"
                        y3="0.01823049"
                        z3="-0.03807992"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.08059877"
                        y3="0.39802933"
                        z3="1.31887622"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.64637441"
                        y3="-0.44315801"
                        z3="-1.31173869"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.08436139"
                        y3="-1.60057496"
                        z3="0.59147034"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.72935155"
                        y3="-0.92265085"
                        z3="-1.00522303"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.72657795"
                        y3="-0.04016614"
                        z3="1.62013374"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.93705625"
                        y3="2.31425311"
                        z3="-0.31132876"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.66320772"
                        y3="1.29720101"
                        z3="-1.59082782"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.63067309"
                        y3="1.74688382"
                        z3="-0.15614396"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.80347429"
                        y3="-1.89300305"
                        z3="0.54828759"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.19747852"
                        y3="-1.23613"
                        z3="-1.06762455"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.13745322"
                        y3="-0.70943489"
                        z3="0.35933461"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.53995687"
                        y3="1.35332691"
                        z3="-0.22393342"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.79908245"
                        y3="0.7242762"
                        z3="1.40327867"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.01628816"
                        y3="0.78483912"
                        z3="-0.12219817"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08440000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14O2/c1-7(2)5-3-4-6-8(9)10/h3,5,7,9H,4,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,4,9,3,10,1,2/E:(1,2)/CRV:3.3,5.3,8.3,10.1/rA:24OO1CC3CC3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s1s2s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181307</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-Sep-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H14O2)]</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="4.10013"
                        y3="1.08903"
                        z3="0.12315"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.58361"
                        y3="-1.10395"
                        z3="-0.43648"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.12766"
                        y3="0.18352"
                        z3="0.23161"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.73643"
                        y3="-0.20333"
                        z3="-0.23828"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7504"
                        y3="-0.68001"
                        z3="0.07292"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.63115"
                        y3="-0.27912"
                        z3="0.54756"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.61721"
                        y3="1.46374"
                        z3="-0.49736"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.12522"
                        y3="-0.9848"
                        z3="0.00805"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.79276"
                        y3="0.43241"
                        z3="0.33423"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.20281"
                        y3="0.01823"
                        z3="-0.03808"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.0806"
                        y3="0.39803"
                        z3="1.31888"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.64637"
                        y3="-0.44316"
                        z3="-1.31174"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.08436"
                        y3="-1.60058"
                        z3="0.59147"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.72935"
                        y3="-0.92265"
                        z3="-1.00522"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.72658"
                        y3="-0.04017"
                        z3="1.62013"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.93706"
                        y3="2.31425"
                        z3="-0.31133"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.66321"
                        y3="1.2972"
                        z3="-1.59083"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.63067"
                        y3="1.74688"
                        z3="-0.15614"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.80347"
                        y3="-1.8930"
                        z3="0.54829"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.19748"
                        y3="-1.23613"
                        z3="-1.06763"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.13745"
                        y3="-0.70944"
                        z3="0.35934"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.53996"
                        y3="1.35333"
                        z3="-0.22393"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.79908"
                        y3="0.72428"
                        z3="1.40328"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.01629"
                        y3="0.78484"
                        z3="-0.1222"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08440000000002</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/C8H14O2/c1-7(2)5-3-4-6-8(9)10/h3,5,7,9H,4,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,4,9,3,10,1,2/E:(1,2)/CRV:3.3,5.3,8.3,10.1/rA:24OO1CC3CC3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s1s2s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/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-10278.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=000181307-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000181307</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000089 0.000020 0.012681 0.004315</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.776779e-07</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">495.0054541338</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="4.100134"
                                 y3="1.089025"
                                 z3="0.123151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.583614"
                                 y3="-1.103951"
                                 z3="-0.43648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.127659"
                                 y3="0.183515"
                                 z3="0.231613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.736431"
                                 y3="-0.20333"
                                 z3="-0.238279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.7504"
                                 y3="-0.680005"
                                 z3="0.072918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.631145"
                                 y3="-0.279124"
                                 z3="0.547562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.61721"
                                 y3="1.463737"
                                 z3="-0.497357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.12522"
                                 y3="-0.984801"
                                 z3="0.008054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.792763"
                                 y3="0.432412"
                                 z3="0.334232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.202807"
                                 y3="0.01823"
                                 z3="-0.03808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.080599"
                                 y3="0.398029"
                                 z3="1.318876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.646374"
                                 y3="-0.443158"
                                 z3="-1.311739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.084361"
                                 y3="-1.600575"
                                 z3="0.59147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.729352"
                                 y3="-0.922651"
                                 z3="-1.005223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.726578"
                                 y3="-0.040166"
                                 z3="1.620134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.937056"
                                 y3="2.314253"
                                 z3="-0.311329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.663208"
                                 y3="1.297201"
                                 z3="-1.590828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.630673"
                                 y3="1.746884"
                                 z3="-0.156144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.803474"
                                 y3="-1.893003"
                                 z3="0.548288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.197479"
                                 y3="-1.23613"
                                 z3="-1.067625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.137453"
                                 y3="-0.709435"
                                 z3="0.359335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.539957"
                                 y3="1.353327"
                                 z3="-0.223933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.799082"
                                 y3="0.724276"
                                 z3="1.403279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.016288"
                                 y3="0.784839"
                                 z3="-0.122198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08440000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14O2/c1-7(2)5-3-4-6-8(9)10/h3,5,7,9H,4,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,4,9,3,10,1,2/E:(1,2)/CRV:3.3,5.3,8.3,10.1/rA:24OO1CC3CC3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s1s2s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.321449 0.000000 7.285102 6.866229 0.000000 5.988848 5.399378 1.518540 0.000000 3.788497 2.909694 3.976203 2.551155 0.000000 4.943375 4.406004 2.558601 1.358289 1.514813 0.000000 7.751312 7.645168 1.552426 2.526571 4.898659 3.611925 0.000000 8.483540 7.722560 1.552440 2.525409 4.885568 3.605220 2.551245 0.000000 2.408248 2.482248 4.927782 3.631411 1.546699 2.535177 5.569828 6.094047 0.000000 1.406340 1.250211 6.338364 4.948256 2.552284 3.889805 6.986634 7.396498 1.516043 0.000000 7.312329 7.053294 1.109221 2.143164 4.170266 2.655802 2.173105 2.172949 4.971958 6.439470 0.000000 6.117912 5.343735 2.229094 1.103605 2.778110 2.124758 2.860710 2.860054 3.911970 5.034843 3.112030 0.000000 4.067943 2.747650 4.588419 3.255402 1.108095 2.165900 5.716671 5.278190 2.168188 2.739466 4.676583 3.524022 0.000000 4.084390 2.916016 4.198797 2.680618 1.105309 2.162457 4.984514 4.959583 2.182012 2.817553 4.654176 2.442937 1.770605 0.000000 5.178144 4.892755 2.782663 2.121350 2.232652 1.103005 3.886032 3.878389 2.867744 4.265343 2.413335 3.099082 2.602408 3.129059 0.000000 7.156256 7.363350 2.207070 2.790172 4.765560 3.574986 1.104805 3.521008 5.131205 6.560816 2.519938 3.204683 5.684428 4.939796 3.762984 0.000000 7.953021 7.721041 2.201908 2.791675 5.114424 4.031243 1.107036 2.824431 5.849900 7.154646 3.100697 2.678499 5.974859 4.956335 4.552211 1.788522 0.000000 8.760010 8.699446 2.203073 3.490948 5.907470 4.538296 1.106212 2.782903 6.574864 8.022817 2.529392 3.877850 6.665285 6.047910 4.646576 1.792855 1.787882 0.000000 8.458147 7.494094 2.206567 2.783226 4.736571 3.559252 3.520763 1.104629 6.063930 7.285919 2.522931 3.196065 4.896765 4.888915 3.748219 4.380711 3.843552 3.798587 0.000000 8.699119 7.807767 2.201801 2.794861 5.107996 4.030314 2.819787 1.107011 6.374342 7.576121 3.100530 2.682635 5.548266 4.937188 4.549894 3.842638 2.641392 3.149099 1.788266 0.000000 9.413993 8.766184 2.202940 3.490019 5.894889 4.530718 2.787066 1.106273 7.023698 8.381371 2.525439 3.879565 6.289594 6.027178 4.636092 3.799240 3.162771 2.560478 1.793331 1.788064 0.000000 2.597081 3.203112 4.833490 3.627410 2.201354 2.823789 5.165590 6.133098 1.106139 2.140583 4.964110 3.816200 3.098062 2.539207 3.237219 4.579810 5.380007 6.183539 6.299781 6.351006 7.013059 0.000000 2.658310 3.148282 5.092936 4.006871 2.200363 2.764971 5.787524 6.321784 1.108190 2.132243 4.891303 4.539316 2.564136 3.107664 2.647708 5.281942 6.255360 6.694720 6.242579 6.775493 7.159669 1.763709 0.000000 0.996024 2.391413 8.173778 6.825626 4.514603 5.785680 8.668272 9.312130 3.274698 1.970654 8.233219 6.878521 4.653985 4.698199 6.057794 8.101269 8.817768 9.694872 9.241677 9.480066 10.274395 3.523976 3.561062 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H14O2</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="4.140179"
                                 y3="1.075082"
                                 z3="0.092832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.620047"
                                 y3="-1.109954"
                                 z3="-0.493856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.084944"
                                 y3="0.158595"
                                 z3="0.267053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.698524"
                                 y3="-0.21936"
                                 z3="-0.223818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.792122"
                                 y3="-0.69738"
                                 z3="0.052896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.584579"
                                 y3="-0.30545"
                                 z3="0.548622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.583944"
                                 y3="1.448933"
                                 z3="-0.437257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.083565"
                                 y3="-1.007552"
                                 z3="0.036995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.836021"
                                 y3="0.412368"
                                 z3="0.319374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.242359"
                                 y3="0.005645"
                                 z3="-0.074549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.026179"
                                 y3="0.356888"
                                 z3="1.356823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.6200"
                                 y3="-0.442991"
                                 z3="-1.301671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.132816"
                                 y3="-1.625164"
                                 z3="0.553915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.759499"
                                 y3="-0.923904"
                                 z3="-1.02846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.668488"
                                 y3="-0.082683"
                                 z3="1.625633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.90276"
                                 y3="2.297461"
                                 z3="-0.245996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.641771"
                                 y3="1.298707"
                                 z3="-1.532527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.593918"
                                 y3="1.725619"
                                 z3="-0.080741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.75486"
                                 y3="-1.923309"
                                 z3="0.560012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.167358"
                                 y3="-1.242862"
                                 z3="-1.041467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.092189"
                                 y3="-0.738794"
                                 z3="0.403447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.57604"
                                 y3="1.341195"
                                 z3="-0.222136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.853759"
                                 y3="0.688221"
                                 z3="1.392536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.053928"
                                 y3="0.775798"
                                 z3="-0.167083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08440000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14O2/c1-7(2)5-3-4-6-8(9)10/h3,5,7,9H,4,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,4,9,3,10,1,2/E:(1,2)/CRV:3.3,5.3,8.3,10.1/rA:24OO1CC3CC3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s1s2s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7602883 0.3783308 0.3565234</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= 3916 NPrTT= 19558 LenC2= 3584 LenP2D= 12281.</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= 128 RedAO= T EigKep= 2.48D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 125 126 126 126 126 MxSgAt= 24 MxSgA2= 24.</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">-462.789959679811</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.780793410762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009166269049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.973706362396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192912951634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.266200033505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.707506328891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.024380175815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.758180142309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.087642658936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063262483121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089278802661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001636143726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089715395713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000436593052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089723587226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008191513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089762378665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038791440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089761969107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000409558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089762563238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000594131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089762570513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089762574521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089762574678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089762574682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.089762574705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-463.089762575</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">4.607323927609e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.070064466860e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.512368573909e+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=35227678.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69502 IEndB=       69502 NGot=   402653184 MDV=   368498787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   368498787 LenY=   368481962</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=   8256 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652812 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=35165229.</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= 8256 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 1.35D+02 8.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 6.71D+01 3.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 1.09D-01 5.85D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 6.47D-05 9.82D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 3.52D-09 7.62D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 1.96D-13 6.44D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 323 with 75 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 95.32 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">129.473 -1.535 82.647 4.588 3.012 73.851</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">177.738 -6.212 145.693 15.702 12.841 131.477</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">PT565.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-19T16:46:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-18.81101 -18.76949 -10.03980 -9.91979 -9.90565 -9.90270 -9.89885 -9.89641 -9.88217 -9.88157 -1.01715 -0.93742 -0.74322 -0.72213 -0.67075 -0.61070 -0.60672 -0.54249 -0.51278 -0.49339 -0.44758 -0.43535 -0.41356 -0.40543 -0.39211 -0.36678 -0.35991 -0.35759 -0.34630 -0.33423 -0.33408 -0.32615 -0.30245 -0.29656 -0.28545 -0.27987 -0.27760 -0.23618 -0.21212</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.05254 -0.01617 0.03866 0.08328 0.10128 0.10776 0.10966 0.11666 0.12857 0.14327 0.14922 0.16085 0.16247 0.16757 0.17320 0.17927 0.18685 0.19143 0.19478 0.20976 0.21079 0.22490 0.23807 0.24684 0.26528 0.26736 0.28453 0.29223 0.30332 0.31671 0.32765 0.33987 0.34720 0.35959 0.37145 0.38643 0.39726 0.40645 0.42440 0.43561 0.44460 0.47785 0.48184 0.49858 0.50911 0.54654 0.56340 0.57630 0.61731 0.64096 0.64573 0.68557 0.70531 0.77093 0.79872 0.81057 0.85225 0.88631 0.90938 0.92436 0.95415 0.97596 0.98598 1.02660 1.04920 1.07321 1.07515 1.08606 1.10049 1.13082 1.16164 1.18292 1.23844 1.26696 1.36875 1.38944 1.41026 1.55966 1.67285 22.35922 22.43808 22.54183 22.58804 22.62752 22.65691 22.66821 22.73994 41.45045 41.51978</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.417216 -0.233111 -0.138218 -0.180122 -0.453712 -0.204205 -0.688781 -0.687946 -0.474123 0.183891 0.204198 0.233509 0.225964 0.225030 0.225307 0.224220 0.205484 0.213151 0.226546 0.205633 0.212610 0.265325 0.251109 0.375458</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.041758 -0.233111 0.065979 0.053387 -0.002718 0.021102 -0.045926 -0.043156 0.042310 0.183891</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.94792846e-01 5.28276439e-01 2.19096180e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.29473293e+02 -1.53516849e+00 8.26465834e+01 4.58819679e+00 3.01166872e+00 7.38507543e+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">-11.3326 -0.0007 0.0000 0.0005 4.1002 8.6091 17.2080 36.6999 66.1070</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">16.3059 36.6069 66.0568 70.8476 107.6143 178.0352 189.9252 204.1235 243.7254 259.4465 343.4717 388.3408 435.7884 484.0708 493.5228 506.9823 592.4866 638.8301 765.5513 818.6894 841.0967 866.6015 914.7959 933.6128 951.6196 975.1147 994.6261 1020.2012 1076.2693 1086.1123 1108.1041 1130.8636 1171.1784 1193.0611 1232.9814 1254.6050 1269.0228 1289.2341 1299.6499 1302.1153 1346.9547 1367.8081 1371.6182 1389.8188 1437.7342 1464.8613 1465.5505 1467.2303 1478.4228 1485.4723 1668.3392 1685.1945 2969.0298 2971.8798 2979.1142 2985.8887 2996.2551 3038.6226 3053.0212 3057.5817 3060.9551 3068.5385 3072.1933 3076.5144 3081.3254 3510.1609</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">5.5707 3.5945 3.3929 2.5799 2.4867 3.5777 1.7668 1.1383 1.5365 1.9403 2.3864 3.2376 2.4526 3.0644 3.1035 1.9053 4.3089 1.3225 1.3926 2.0374 2.1651 3.6625 1.1805 1.9215 1.4186 1.1247 1.9006 2.9054 2.4647 2.4170 2.5029 1.4383 1.7680 1.7215 1.3783 1.3607 1.1786 1.3977 1.3449 1.3641 1.5260 1.7432 1.2088 1.2094 1.0822 1.0833 1.0492 1.0535 1.0479 1.0556 8.2365 6.7261 1.0349 1.0353 1.0843 1.0624 1.0623 1.0951 1.0931 1.0934 1.0998 1.0991 1.0941 1.1004 1.0995 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0009 0.0028 0.0087 0.0076 0.0170 0.0668 0.0375 0.0279 0.0538 0.0770 0.1659 0.2877 0.2744 0.4231 0.4454 0.2885 0.8912 0.3180 0.4809 0.8046 0.9024 1.6206 0.5820 0.9868 0.7569 0.6301 1.1078 1.7817 1.6821 1.6798 1.8107 1.0837 1.4288 1.4437 1.2345 1.2619 1.1183 1.3687 1.3385 1.3627 1.6312 1.9216 1.3399 1.3764 1.3180 1.3696 1.3277 1.3362 1.3495 1.3724 13.5071 11.2541 5.3750 5.3873 5.6697 5.5805 5.6188 5.9576 6.0033 6.0229 6.0713 6.0975 6.0841 6.1364 6.1504 7.7235</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.7085 0.0788 0.3841 0.3302 0.2367 2.8631 0.8349 0.3645 0.6453 0.0390 0.9513 5.8681 2.2970 17.3208 15.8526 33.7945 12.8214 129.3633 13.5120 2.2440 1.3598 4.1473 0.9871 11.9991 1.0838 57.7803 4.5909 181.2197 125.3730 3.5453 7.9368 1.2622 2.3044 8.1907 1.0483 0.5530 1.7574 20.3697 15.1138 3.3570 12.3272 40.7235 19.2470 8.1599 27.8150 16.4023 0.7296 7.6432 11.8586 18.1416 217.4271 0.3874 32.9376 40.7821 14.2826 11.4608 15.6979 1.1141 1.4749 3.5313 0.7980 45.6851 121.0645 29.6606 52.0800 16.9266</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        <array dataType="xsd:double" id="a1.32" size="3">-0.000020629 -0.000068458 -0.000028434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000050316 0.000089308 0.000020830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004234 0.000004654 -0.000000767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000008978 -0.000003588 0.000002219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002859 -0.000008633 -0.000005757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004751 -0.000016760 0.000001254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002995 -0.000003015 0.000006677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000991 -0.000002613 -0.000004106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000003888 0.000002387 -0.000002526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000006599 -0.000012262 0.000004985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000003353 -0.000001580 0.000006550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000002517 -0.000000193 0.000000217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000004294 0.000000347 0.000007550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000000489 0.000018709 0.000007406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000003339 0.000027244 0.000000018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000024582 0.000008661 0.000001439</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.583614"
                        y3="-1.103951"
                        z3="-0.43648"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.127659"
                        y3="0.183515"
                        z3="0.231613"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.736431"
                        y3="-0.20333"
                        z3="-0.238279"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7504"
                        y3="-0.680005"
                        z3="0.072918"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.631145"
                        y3="-0.279124"
                        z3="0.547562"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.61721"
                        y3="1.463737"
                        z3="-0.497357"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.12522"
                        y3="-0.984801"
                        z3="0.008054"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.792763"
                        y3="0.432412"
                        z3="0.334232"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.202807"
                        y3="0.01823"
                        z3="-0.03808"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.080599"
                        y3="0.398029"
                        z3="1.318876"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.646374"
                        y3="-0.443158"
                        z3="-1.311739"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.084361"
                        y3="-1.600575"
                        z3="0.59147"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.729352"
                        y3="-0.922651"
                        z3="-1.005223"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.726578"
                        y3="-0.040166"
                        z3="1.620134"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.937056"
                        y3="2.314253"
                        z3="-0.311329"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.663208"
                        y3="1.297201"
                        z3="-1.590828"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.630673"
                        y3="1.746884"
                        z3="-0.156144"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.803474"
                        y3="-1.893003"
                        z3="0.548288"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.197479"
                        y3="-1.23613"
                        z3="-1.067625"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.137453"
                        y3="-0.709435"
                        z3="0.359335"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.539957"
                        y3="1.353327"
                        z3="-0.223933"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.799082"
                        y3="0.724276"
                        z3="1.403279"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.016288"
                        y3="0.784839"
                        z3="-0.122198"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08440000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14O2/c1-7(2)5-3-4-6-8(9)10/h3,5,7,9H,4,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,4,9,3,10,1,2/E:(1,2)/CRV:3.3,5.3,8.3,10.1/rA:24OO1CC3CC3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s1s2s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
