<?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-KIMIK2152</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151507</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.1310"
                        y3="-1.0064"
                        z3="-1.4524"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.1481"
                        y3="-2.0328"
                        z3="-1.2390"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.7199"
                        y3="-0.2916"
                        z3="0.2003"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.5103"
                        y3="-1.2088"
                        z3="-0.0069"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.5431"
                        y3="1.0884"
                        z3="-0.4412"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.7188"
                        y3="-2.5624"
                        z3="0.6728"/>
                  <atom elementType="C" id="a7" x3="2.3779" y3="1.8497" z3="0.1217"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.1868"
                        y3="-0.2751"
                        z3="1.2187"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1774"
                        y3="1.1109"
                        z3="0.5677"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5047"
                        y3="-3.4622"
                        z3="0.5053"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1720"
                        y3="3.0310"
                        z3="-0.0531"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3378"
                        y3="2.2704"
                        z3="-0.6136"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.0545"
                        y3="-1.1785"
                        z3="0.7380"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.8834"
                        y3="1.8473"
                        z3="0.7636"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.1151"
                        y3="2.2836"
                        z3="-0.2458"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.1883"
                        y3="-1.4634"
                        z3="-0.7362"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.6129"
                        y3="-0.7653"
                        z3="-0.2256"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.9082"
                        y3="-0.1715"
                        z3="1.2748"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.3389"
                        y3="-1.3551"
                        z3="-1.0802"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.6067"
                        y3="-0.7446"
                        z3="0.4046"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.4526"
                        y3="1.6768"
                        z3="-0.2710"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.4450"
                        y3="0.9715"
                        z3="-1.5275"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.5983"
                        y3="-3.0600"
                        z3="0.2480"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.9120"
                        y3="-2.4177"
                        z3="1.7422"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.4011"
                        y3="2.0629"
                        z3="1.1875"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.1555"
                        y3="-0.7500"
                        z3="1.0205"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.1077"
                        y3="-0.1651"
                        z3="2.3075"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.9819"
                        y3="1.7104"
                        z3="1.0109"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.4170"
                        y3="1.0209"
                        z3="-0.4988"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.6170"
                        y3="-3.0114"
                        z3="0.9599"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.2938"
                        y3="-3.6441"
                        z3="-0.5533"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.6794"
                        y3="-4.4285"
                        z3="0.9885"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.0988"
                        y3="3.9930"
                        z3="-0.5739"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.3319"
                        y3="3.2640"
                        z3="1.0069"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.3235"
                        y3="2.0635"
                        z3="-1.6814"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.0716"
                        y3="-0.7453"
                        z3="0.9512"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.0868"
                        y3="-2.1406"
                        z3="1.2620"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.5764"
                        y3="2.0341"
                        z3="1.7896"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.4316"
                        y3="2.1050"
                        z3="-1.2710"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.2308"
                        y3="-1.1897"
                        z3="-2.4109"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <formula concise="C 14 H 24 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10,15H,2-5,8,11-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,4,3,5,7,12,11,15,14,9,8,13,16,1,2/CRV:6.3,7.3,9.3,10.3,14.3,16.1/rA:40OO1CCCCC3CCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s8;s6;;s7s11;s8;s9;s11s14;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s15;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-19908.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=000151507.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000151507</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 11 12 13 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">16 40 16 4 5 17 18 6 19 20 7 21 22 10 23 24 12 25 9 13 26 27 14 28 29 30 31 32 12 15 33 34 35 16 36 37 15 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3563 0.981 1.224 1.5321 1.5321 1.0969 1.0975 1.529 1.0967 1.096 1.5014 1.0965 1.097 1.5204 1.0962 1.0963 1.3414 1.0872 1.5313 1.5262 1.0969 1.0972 1.5017 1.0968 1.0968 1.0945 1.0946 1.0944 1.5006 1.5008 1.0964 1.097 1.0878 1.5074 1.0951 1.096 1.3415 1.0871 1.0877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">16 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 10 10 23 5 5 12 9 9 9 13 13 26 8 8 8 14 14 28 6 6 6 30 30 31 12 12 12 15 15 33 7 7 11 8 8 8 16 16 36 9 9 15 11 11 14 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">40 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 12 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 11 35 35 16 36 37 36 37 37 15 38 38 14 39 39 2 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">111.9429 113.0482 109.3719 109.4743 108.6846 109.3407 106.7216 111.2362 109.6093 110.2774 109.772 108.6915 107.1625 112.912 108.8225 109.2068 108.2659 110.8492 106.5629 111.473 109.8171 109.9271 109.2291 109.0441 107.2501 123.7289 116.7715 119.4994 113.4098 108.6913 109.3106 109.9994 108.5669 106.6414 113.1835 108.5677 109.7415 108.1369 110.8138 106.113 110.9861 111.0224 110.2685 108.2923 108.0443 108.1206 111.4627 108.6137 110.8138 108.5854 110.7838 106.4011 123.8207 119.2504 116.9277 110.7347 111.7418 110.3133 110.1714 107.3997 106.2974 123.7003 116.79 119.5072 123.8169 116.894 119.2855 123.4412 112.5523 124.0033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">40 40 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 13 13 13 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 8 8 28 28 29 29 15 15 33 33 34 34 12 12 33 33 34 34 8 8 36 36 37 37 9 9 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">2 13 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 23 24 10 23 24 10 23 24 12 25 12 25 12 25 30 31 32 30 31 32 30 31 32 11 35 11 35 14 28 29 14 28 29 14 28 29 16 36 37 16 36 37 16 36 37 15 38 15 38 15 38 7 35 7 35 7 35 14 39 14 39 14 39 1 2 1 2 1 2 11 39 11 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-0.1454 -179.5183 -178.8503 59.5681 -58.1792 59.9087 -61.6729 -179.4202 -56.6957 -178.2773 63.9753 61.0024 -178.7611 -62.8057 -177.3688 -57.1323 58.8231 -61.2269 59.0096 174.965 178.3266 -60.479 57.291 -60.1867 61.0077 178.7777 56.7266 177.921 -64.3089 -120.1975 59.9608 119.2477 -60.594 2.7009 -177.1408 -60.9644 59.5364 179.3453 177.4992 -62.0 57.809 60.5852 -178.914 -59.105 179.979 -0.4429 -0.1833 179.3947 -56.6023 -176.6741 67.7566 -179.2796 60.6485 -54.9208 64.687 -55.3848 -170.9541 -63.361 59.8633 177.8828 58.5903 -178.1855 -60.1659 174.9332 -61.8426 56.177 121.4794 -59.0995 -118.2032 61.2179 -2.2936 177.1275 -119.056 61.3568 121.3543 -58.2328 4.8172 -174.7699 117.5413 -63.1611 -122.8523 56.4453 -6.3489 172.9487 118.2956 -61.0731 -5.8313 174.7999 -121.1984 59.4328 179.4038 0.122 -0.0025 -179.2842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">213</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 10440 NPrTT= 51768 LenC2= 9576 LenP2D= 30498.</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= 208 RedAO= T EigKep= 2.42D-03 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 19 out of a maximum of 213</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="114">0.00111 0.00209 0.00344 0.00367 0.00381 0.00425 0.00458 0.00481 0.00652 0.00750 0.01278 0.01614 0.01626 0.01684 0.02333 0.02364 0.03138 0.03421 0.03478 0.03534 0.03667 0.03781 0.04087 0.04133 0.04527 0.04749 0.04833 0.04853 0.04909 0.05064 0.05290 0.05448 0.05518 0.05692 0.05847 0.06378 0.07757 0.08392 0.08434 0.08452 0.08543 0.09375 0.09527 0.09575 0.10046 0.12214 0.12298 0.12334 0.12456 0.13011 0.13086 0.13396 0.13656 0.15374 0.15978 0.15998 0.16001 0.16006 0.16082 0.16163 0.16781 0.20579 0.21557 0.21777 0.21972 0.22003 0.22052 0.22073 0.22313 0.22642 0.22752 0.23420 0.24612 0.25703 0.29104 0.29200 0.29415 0.29656 0.30500 0.30904 0.31648 0.32158 0.32284 0.32359 0.33714 0.33893 0.33954 0.33968 0.34011 0.34016 0.34027 0.34038 0.34071 0.34075 0.34086 0.34109 0.34127 0.34142 0.34228 0.34265 0.34356 0.34574 0.34791 0.34924 0.35077 0.35101 0.35155 0.36326 0.45648 0.51224 0.54412 0.57035 0.61255 0.89990</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.02301511D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00142256 0.00000104 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000043 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="203">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="203">2.65945 1.88204 2.36318 2.91951 2.93901 2.09644 2.09809 2.92199 2.09903 2.09497 2.86405 2.09852 2.09429 2.91881 2.09725 2.09673 2.56657 2.08451 2.93946 2.91309 2.09018 2.09367 2.86371 2.09678 2.08884 2.08955 2.09241 2.09020 2.87493 2.87468 2.10201 2.09108 2.08262 2.86482 2.09203 2.09297 2.56769 2.08478 2.08256 1.90621 1.98385 1.90351 1.91023 1.90085 1.90546 1.85556 1.97252 1.90316 1.91489 1.90557 1.91024 1.85366 1.98029 1.89161 1.90946 1.90014 1.91605 1.86243 1.97086 1.90665 1.90281 1.91336 1.91259 1.85387 2.19313 2.01909 2.07096 1.98304 1.90067 1.90595 1.91109 1.88942 1.87039 1.97290 1.87923 1.90831 1.91070 1.92594 1.86299 1.93759 1.93177 1.94523 1.87978 1.88737 1.87964 1.96508 1.89535 1.92213 1.89691 1.91847 1.86274 2.18285 2.07535 2.02498 1.98044 1.93418 1.94042 1.88154 1.87051 1.85060 2.18437 2.02652 2.07229 2.18341 2.02588 2.07389 2.11952 1.93231 2.23131 0.00361 3.13562 -3.11325 1.04728 -0.97615 1.04544 -1.07721 -3.10064 -0.97787 -3.10053 1.15923 1.23061 -2.93990 -0.91543 -2.92661 -0.81393 1.21054 -0.90740 1.20527 -3.05344 -3.08320 -0.94921 1.06972 -0.96191 1.17209 -3.09217 1.06028 -3.08890 -1.06998 -2.10569 1.04011 2.06962 -1.06776 0.03672 -3.10067 -1.00922 1.07737 -3.11438 -3.13945 -1.05286 1.03857 1.11554 -3.08105 -0.98962 -3.12578 0.01744 0.01150 -3.12847 -1.08275 3.08779 1.07006 3.06540 0.95275 -1.06498 1.02831 -1.08434 -3.10207 -1.22931 0.89039 2.94391 0.89996 3.01966 -1.21001 2.93358 -1.22991 0.82361 2.13900 -0.99918 -2.04947 1.09554 -0.00403 3.14098 -2.06648 1.07353 2.11528 -1.02790 0.08135 -3.06182 2.22228 -0.92162 -1.96038 1.17891 0.07240 -3.07150 3.07813 -0.07382 0.92923 -2.22272 -1.05618 2.07506 3.13767 -0.00156 -0.00742 3.13654</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="203">0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00005 -0.00001 0.00004 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00004 0.00000 0.00000 0.00006 -0.00003 -0.00001 -0.00006 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00010 -0.00002 0.00007 -0.00007 -0.00003 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00005 0.00008 0.00002 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00024 0.00018 0.00018 0.00024 0.00018 0.00018 0.00022 0.00016 0.00016 0.00006 0.00004 0.00005 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00008 -0.00007 -0.00002 -0.00002 -0.00003 -0.00002 0.00007 0.00001 -0.00001 0.00007 0.00002 0.00000 0.00007 0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00035 0.00031 0.00030 0.00034 0.00029 0.00029 0.00037 0.00033 0.00032 0.00007 0.00003 -0.00002 0.00003 -0.00001 -0.00005 0.00006 0.00002 -0.00002 -0.00054 -0.00045 -0.00051 -0.00041 -0.00048 -0.00039 0.00001 -0.00003 -0.00004 -0.00008 -0.00003 -0.00007 -0.00012 -0.00011 -0.00008 -0.00007 -0.00008 -0.00007 0.00098 0.00092 0.00099 0.00093 0.00111 0.00105 0.00013 0.00011 0.00003 0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="203">2.65937 1.88205 2.36324 2.91950 2.93902 2.09644 2.09810 2.92197 2.09904 2.09498 2.86405 2.09851 2.09430 2.91879 2.09726 2.09674 2.56658 2.08452 2.93954 2.91306 2.09017 2.09369 2.86370 2.09677 2.08883 2.08958 2.09243 2.09016 2.87494 2.87468 2.10201 2.09107 2.08262 2.86478 2.09200 2.09300 2.56770 2.08478 2.08257 1.90624 1.98384 1.90349 1.91026 1.90086 1.90547 1.85553 1.97253 1.90313 1.91491 1.90556 1.91024 1.85364 1.98029 1.89161 1.90947 1.90011 1.91608 1.86241 1.97085 1.90665 1.90284 1.91339 1.91258 1.85384 2.19318 2.01907 2.07093 1.98311 1.90064 1.90590 1.91115 1.88936 1.87039 1.97282 1.87920 1.90830 1.91077 1.92595 1.86304 1.93759 1.93176 1.94522 1.87974 1.88740 1.87965 1.96509 1.89534 1.92210 1.89693 1.91845 1.86276 2.18283 2.07537 2.02498 1.98052 1.93427 1.94028 1.88155 1.87045 1.85062 2.18437 2.02655 2.07226 2.18340 2.02589 2.07390 2.11952 1.93235 2.23127 0.00349 3.13544 -3.11308 1.04747 -0.97594 1.04562 -1.07702 -3.10043 -0.97766 -3.10031 1.15947 1.23119 -2.93934 -0.91490 -2.92605 -0.81340 1.21105 -0.90686 1.20579 -3.05295 -3.08272 -0.94869 1.07021 -0.96145 1.17258 -3.09171 1.06072 -3.08844 -1.06954 -2.10599 1.03991 2.06934 -1.06795 0.03646 -3.10082 -1.00867 1.07787 -3.11387 -3.13892 -1.05238 1.03907 1.11610 -3.08054 -0.98910 -3.12559 0.01755 0.01158 -3.12847 -1.08226 3.08825 1.07049 3.06579 0.95312 -1.06465 1.02873 -1.08393 -3.10170 -1.22896 0.89088 2.94439 0.90036 3.02020 -1.20948 2.93398 -1.22937 0.82414 2.13755 -1.00028 -2.05096 1.09439 -0.00541 3.13994 -2.06635 1.07374 2.11537 -1.02773 0.08145 -3.06165 2.22218 -0.92159 -1.96045 1.17896 0.07235 -3.07142 3.07760 -0.07441 0.92852 -2.22348 -1.05688 2.07429 3.13802 -0.00134 -0.00742 3.13640</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">0.000056 0.000007 0.006240 0.001423</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">-6.828885e-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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 11 12 13 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">16 40 16 4 5 17 18 6 19 20 7 21 22 10 23 24 12 25 9 13 26 27 14 28 29 30 31 32 12 15 33 34 35 16 36 37 15 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4073 0.9959 1.2505 1.5449 1.5553 1.1094 1.1103 1.5463 1.1108 1.1086 1.5156 1.1105 1.1083 1.5446 1.1098 1.1095 1.3582 1.1031 1.5555 1.5415 1.1061 1.1079 1.5154 1.1096 1.1054 1.1057 1.1073 1.1061 1.5213 1.5212 1.1123 1.1065 1.1021 1.516 1.1071 1.1076 1.3588 1.1032 1.102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">16 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 10 10 23 5 5 12 9 9 9 13 13 26 8 8 8 14 14 28 6 6 6 30 30 31 12 12 12 15 15 33 7 7 11 8 8 8 16 16 36 9 9 15 11 11 14 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">40 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 12 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 11 35 35 16 36 37 36 37 37 15 38 38 14 39 39 2 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">109.218 113.6663 109.0631 109.4483 108.9107 109.1747 106.3156 113.017 109.0428 109.7148 109.1809 109.4485 106.2067 113.4622 108.3813 109.4039 108.8699 109.7818 106.7096 112.9219 109.2431 109.0232 109.6273 109.5834 106.2188 125.6571 115.6855 118.657 113.6197 108.9007 109.203 109.4976 108.2559 107.1653 113.0391 107.6717 109.3379 109.475 110.3482 106.7413 111.0157 110.682 111.4533 107.7033 108.1384 107.6955 112.5905 108.5953 110.1302 108.6847 109.9201 106.7274 125.0681 118.9089 116.023 113.4711 110.8202 111.1781 107.8043 107.1725 106.0316 125.1549 116.1111 118.7337 125.1001 116.0746 118.8252 121.4395 110.7133 127.8445</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">40 40 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 13 13 13 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 8 8 28 28 29 29 15 15 33 33 34 34 12 12 33 33 34 34 8 8 36 36 37 37 9 9 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">2 13 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 23 24 10 23 24 10 23 24 12 25 12 25 12 25 30 31 32 30 31 32 30 31 32 11 35 11 35 14 28 29 14 28 29 14 28 29 16 36 37 16 36 37 16 36 37 15 38 15 38 15 38 7 35 7 35 7 35 14 39 14 39 14 39 1 2 1 2 1 2 11 39 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">0.207 179.6576 -178.3761 60.0048 -55.9291 59.8995 -61.7196 -177.6535 -56.028 -177.647 66.419 70.5086 -168.4439 -52.4503 -167.6823 -46.6348 69.3587 -51.9905 69.057 -174.9494 -176.6546 -54.3856 61.2903 -55.1134 67.1556 -177.1684 60.7498 -176.9812 -61.3052 -120.647 59.5941 118.5806 -61.1783 2.1037 -177.6552 -57.8239 61.729 -178.4407 -179.8773 -60.3244 59.5059 63.9159 -176.5312 -56.7009 -179.0937 0.9992 0.6587 -179.2484 -62.0368 176.9171 61.3098 175.6346 54.5885 -61.0187 58.9177 -62.1284 -177.7356 -70.4341 51.0158 168.6736 51.5638 173.0137 -69.3284 168.0815 -70.4686 47.1892 122.5556 -57.2487 -117.4257 62.7699 -0.231 179.9646 -118.4006 61.5089 121.1965 -58.8941 4.661 -175.4295 127.3271 -52.8051 -112.3214 67.5464 4.1482 -175.984 176.364 -4.2295 53.2412 -127.3524 -60.5144 118.892 179.7754 -0.0891 -0.425</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.1310"
                                 y3="-1.0064"
                                 z3="-1.4524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.1481"
                                 y3="-2.0328"
                                 z3="-1.2390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.7199"
                                 y3="-0.2916"
                                 z3="0.2003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.5103"
                                 y3="-1.2088"
                                 z3="-0.0069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.5431"
                                 y3="1.0884"
                                 z3="-0.4412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.7188"
                                 y3="-2.5624"
                                 z3="0.6728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.3779" y3="1.8497" z3="0.1217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.1868"
                                 y3="-0.2751"
                                 z3="1.2187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.1774"
                                 y3="1.1109"
                                 z3="0.5677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5047"
                                 y3="-3.4622"
                                 z3="0.5053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1720"
                                 y3="3.0310"
                                 z3="-0.0531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3378"
                                 y3="2.2704"
                                 z3="-0.6136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.0545"
                                 y3="-1.1785"
                                 z3="0.7380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.8834"
                                 y3="1.8473"
                                 z3="0.7636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.1151"
                                 y3="2.2836"
                                 z3="-0.2458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.1883"
                                 y3="-1.4634"
                                 z3="-0.7362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.6129"
                                 y3="-0.7653"
                                 z3="-0.2256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.9082"
                                 y3="-0.1715"
                                 z3="1.2748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.3389"
                                 y3="-1.3551"
                                 z3="-1.0802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.6067"
                                 y3="-0.7446"
                                 z3="0.4046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.4526"
                                 y3="1.6768"
                                 z3="-0.2710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.4450"
                                 y3="0.9715"
                                 z3="-1.5275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.5983"
                                 y3="-3.0600"
                                 z3="0.2480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.9120"
                                 y3="-2.4177"
                                 z3="1.7422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.4011"
                                 y3="2.0629"
                                 z3="1.1875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.1555"
                                 y3="-0.7500"
                                 z3="1.0205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.1077"
                                 y3="-0.1651"
                                 z3="2.3075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.9819"
                                 y3="1.7104"
                                 z3="1.0109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.4170"
                                 y3="1.0209"
                                 z3="-0.4988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.6170"
                                 y3="-3.0114"
                                 z3="0.9599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.2938"
                                 y3="-3.6441"
                                 z3="-0.5533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.6794"
                                 y3="-4.4285"
                                 z3="0.9885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.0988"
                                 y3="3.9930"
                                 z3="-0.5739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.3319"
                                 y3="3.2640"
                                 z3="1.0069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.3235"
                                 y3="2.0635"
                                 z3="-1.6814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.0716"
                                 y3="-0.7453"
                                 z3="0.9512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.0868"
                                 y3="-2.1406"
                                 z3="1.2620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.5764"
                                 y3="2.0341"
                                 z3="1.7896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.4316"
                                 y3="2.1050"
                                 z3="-1.2710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.2308"
                                 y3="-1.1897"
                                 z3="-2.4109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10,15H,2-5,8,11-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,4,3,5,7,12,11,15,14,9,8,13,16,1,2/CRV:6.3,7.3,9.3,10.3,14.3,16.1/rA:40OO1CCCCC3CCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s8;s6;;s7s11;s8;s9;s11s14;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="208">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="208">1.13231 0.85939 0.95413 0.86937 1.18502 1.24767 1.04012 0.38981 0.48389 0.22535 1.13248 0.85921 0.97436 0.83498 1.09838 1.03299 1.26974 0.29218 0.33547 0.39666 1.17428 0.81421 0.72631 0.60638 0.89193 0.86706 0.90948 0.14946 0.06650 0.17887 1.17426 0.81422 0.72681 0.59947 0.89387 0.87312 0.90807 0.11463 0.05245 0.17675 1.17425 0.81418 0.72628 0.64281 0.90080 0.87892 0.90850 0.15946 0.10765 0.17797 1.17426 0.81426 0.72606 0.58688 0.88739 0.87679 0.91098 0.11793 0.08018 0.18195 1.17444 0.81407 0.75703 0.45947 0.88147 0.79840 0.91567 0.05962 0.20249 0.12954 1.17427 0.81423 0.72655 0.61800 0.89432 0.86533 0.91268 0.14773 0.08775 0.18267 1.17423 0.81420 0.72654 0.63461 0.89652 0.87386 0.92216 0.13888 0.09859 0.19413 1.17422 0.81430 0.72594 0.67948 0.89189 0.90864 0.92185 0.16115 0.19510 0.23132 1.17421 0.81416 0.72757 0.67621 0.87883 0.90365 0.92704 0.09593 0.16871 0.19282 1.17444 0.81409 0.75840 0.45251 0.87547 0.80065 0.91836 0.06682 0.17547 0.12480 1.17419 0.81418 0.72902 0.63765 0.93351 0.92648 0.85023 0.15043 0.14450 0.09480 1.17443 0.81407 0.75548 0.45863 0.86945 0.80250 0.92854 0.07320 0.21255 0.11629 1.17445 0.81407 0.75984 0.45407 0.86257 0.79464 0.93387 0.07567 0.16152 0.09942 1.17462 0.81393 0.81414 0.20868 0.79313 0.74472 0.91783 0.07955 0.16048 0.11427 0.51963 0.27764 0.51922 0.28736 0.51834 0.29819 0.51760 0.26964 0.51730 0.27547 0.51821 0.27724 0.51967 0.28548 0.51959 0.28430 0.52239 0.24476 0.51572 0.24431 0.51823 0.27068 0.51616 0.27404 0.51867 0.26058 0.51762 0.26685 0.51549 0.27431 0.51654 0.26837 0.51441 0.27541 0.51691 0.27707 0.52190 0.24898 0.51197 0.23768 0.51201 0.25723 0.52220 0.24178 0.52164 0.25675 0.48026 0.15003</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3430 0.9118 0.3985</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6715</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.4040 -105.2486 -90.6679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.1286 -4.6300 -1.2436</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.6305 -4.4751 10.1056 -7.1286 -4.6300 -1.2436</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.2004 13.7742 -26.7100 9.3871 28.0411 19.1828 -9.0977 5.6993 3.3847 15.1739</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3885.4689 -2473.6444 -449.3194 -69.1140 -75.5029 2.8323 0.1884 24.5061 39.8194 -1137.3438 -723.4845 -473.2355 -27.4878 -17.0176 5.8930</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.503778"
                                 y3="-2.531693"
                                 z3="-0.65914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.466453"
                                 y3="-1.451959"
                                 z3="-1.261154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.825781"
                                 y3="-0.253148"
                                 z3="0.336413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.775548"
                                 y3="-1.261709"
                                 z3="-0.179971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.661352"
                                 y3="1.176445"
                                 z3="-0.253547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.928163"
                                 y3="-2.667293"
                                 z3="0.446077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.437764"
                                 y3="1.905777"
                                 z3="0.264058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.502687"
                                 y3="0.060869"
                                 z3="1.247499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.341188"
                                 y3="1.364338"
                                 z3="0.414158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.930306"
                                 y3="-3.694856"
                                 z3="-0.131924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.20375"
                                 y3="3.126524"
                                 z3="0.03513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.417027"
                                 y3="2.378628"
                                 z3="-0.496951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.423388"
                                 y3="-0.999219"
                                 z3="0.951402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.038571"
                                 y3="2.08759"
                                 z3="0.690864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.101297"
                                 y3="2.396144"
                                 z3="-0.24324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.562335"
                                 y3="-1.636463"
                                 z3="-0.417125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.840327"
                                 y3="-0.628902"
                                 z3="0.090957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.772815"
                                 y3="-0.198851"
                                 z3="1.444079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.863107"
                                 y3="-1.342613"
                                 z3="-1.284314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.755925"
                                 y3="-0.876321"
                                 z3="0.022169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.566375"
                                 y3="1.767005"
                                 z3="0.00211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.622144"
                                 y3="1.116105"
                                 z3="-1.35946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.966332"
                                 y3="-3.026835"
                                 z3="0.289161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.789245"
                                 y3="-2.5911"
                                 z3="1.544249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.397474"
                                 y3="2.056756"
                                 z3="1.356009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.503815"
                                 y3="-0.367167"
                                 z3="1.052746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.45778"
                                 y3="0.310015"
                                 z3="2.326108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.193707"
                                 y3="2.030048"
                                 z3="0.661505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.426462"
                                 y3="1.12407"
                                 z3="-0.661403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.886878"
                                 y3="-3.357723"
                                 z3="0.010422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.094814"
                                 y3="-3.831314"
                                 z3="-1.218352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.041824"
                                 y3="-4.683307"
                                 z3="0.351764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.162818"
                                 y3="4.126709"
                                 z3="-0.449892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.312157"
                                 y3="3.303817"
                                 z3="1.12199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.44692"
                                 y3="2.219075"
                                 z3="-1.587007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.410079"
                                 y3="-0.558411"
                                 z3="1.018238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.450843"
                                 y3="-1.817386"
                                 z3="1.697406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.855781"
                                 y3="2.374173"
                                 z3="1.74041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.280146"
                                 y3="2.106292"
                                 z3="-1.291336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.619838"
                                 y3="-2.940812"
                                 z3="-1.559712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10,15H,2-5,8,11-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,4,3,5,7,12,11,15,14,9,8,13,16,1,2/CRV:6.3,7.3,9.3,10.3,14.3,16.1/rA:40OO1CCCCC3CCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s8;s6;;s7s11;s8;s9;s11s14;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.319555 0.000000 5.881079 7.560823 0.000000 4.489442 6.337801 1.544939 0.000000 6.371292 7.663509 1.555257 2.595122 0.000000 4.569682 6.729248 2.577953 1.546251 3.975092 0.000000 6.006596 6.961353 2.567641 3.216244 1.515588 4.602889 0.000000 3.788442 2.929727 7.391558 6.572908 7.404128 7.031428 6.297603 0.000000 4.439268 3.279312 7.347636 6.683081 7.036811 7.453846 5.806202 1.555497 0.000000 3.663855 5.952373 3.956958 2.576227 5.171159 1.544567 5.637500 6.747273 7.326820 0.000000 5.950889 6.009430 4.963070 5.090874 3.980095 6.415576 2.556062 4.960419 3.976877 7.038475 0.000000 5.715650 6.253461 3.663719 3.898475 2.557633 5.351089 1.358171 5.711278 4.949699 6.106055 1.521348 0.000000 2.405827 2.487642 6.323523 5.327085 6.573391 5.628225 5.704581 1.541541 2.591793 5.233994 4.976260 5.315671 0.000000 4.842137 4.286913 6.324185 5.928904 5.849036 6.880209 4.500311 2.561460 1.515411 7.061561 2.556830 3.665619 3.121595 0.000000 4.961707 4.630119 5.624130 5.330461 4.916360 6.507695 3.608707 3.666399 2.552236 6.804651 1.521215 2.531132 3.834525 1.358764 0.000000 1.407320 1.250542 6.579468 5.356274 6.831800 5.652724 6.165425 2.556594 3.209743 4.949963 5.526465 5.653552 1.515999 3.920528 4.292643 0.000000 6.665652 8.456253 1.109388 2.176501 2.183562 2.817360 3.496694 8.450991 8.427019 4.232962 5.966924 4.594546 7.323868 7.420138 6.675738 7.488172 0.000000 6.140693 7.829148 1.110261 2.182143 2.187646 2.793323 2.757583 7.282790 7.356176 4.254489 5.077546 3.995088 6.267076 6.290258 5.773907 6.757583 1.776363 0.000000 4.568855 6.330546 2.177253 1.110759 2.836429 2.180198 3.623591 6.993081 6.978945 2.780497 5.365286 4.069241 5.750076 6.300323 5.547849 5.502161 2.512002 3.095140 0.000000 3.718885 5.408466 2.184353 1.108609 2.814341 2.182068 2.874628 5.480216 5.581646 2.828125 4.293272 3.313462 4.283133 4.861082 4.352377 4.406605 3.095074 2.559031 1.774874 0.000000 7.467450 8.745506 2.177442 3.523255 1.110490 4.748036 2.149152 8.340962 7.928523 6.066197 4.569669 3.246773 7.576934 6.648494 5.707759 7.910617 2.413155 2.563904 3.771702 3.858264 0.000000 6.330241 7.540081 2.189133 2.786022 1.108252 4.249196 2.159201 7.659829 7.189947 5.245427 4.203818 2.683361 6.809048 6.098468 5.019496 6.834647 2.575408 3.100265 2.574311 3.059646 1.780201 0.000000 5.573737 7.754353 2.777648 2.180303 4.249130 1.109814 5.164088 8.138708 8.526304 2.183796 7.217020 6.027931 6.736342 7.897947 7.441304 6.712336 2.559928 3.060846 2.555295 3.095463 4.839768 4.472177 0.000000 4.825817 6.949942 2.828303 2.177247 4.264626 1.109543 4.688746 6.834429 7.382738 2.183027 6.453949 5.545059 5.482435 6.776889 6.572978 5.779077 3.188921 2.588494 3.092725 2.514945 4.952723 4.782114 1.775005 0.000000 6.350941 7.317531 2.900913 3.676192 2.227780 4.840067 1.103075 6.229546 5.856515 5.959298 2.775166 2.120928 5.722185 4.485740 3.861888 6.433007 3.844561 2.643308 4.329415 3.285370 2.573155 3.123846 5.426083 4.668136 0.000000 4.076266 2.758083 8.361119 7.436996 8.411842 7.803391 7.346688 1.106074 2.181193 7.339950 5.950008 6.708004 2.176681 3.497745 4.570842 2.746084 9.397155 8.287585 7.790050 6.364407 9.376933 8.605233 8.910683 7.640431 7.320872 0.000000 4.561265 3.996633 7.571413 6.899646 7.621506 7.292403 6.446390 1.107920 2.186491 7.149292 5.156365 6.001046 2.161915 2.801419 4.062818 3.480794 8.645000 7.301946 7.464578 5.822220 8.480026 8.022376 8.390539 6.932034 6.186775 1.781633 0.000000 5.457957 4.043499 8.344511 7.753338 7.954113 8.534193 6.644533 2.167616 1.109567 8.420664 4.575176 5.739675 3.520586 2.156104 3.242775 4.155493 9.434474 8.309385 8.059757 6.652357 8.788801 8.124477 9.607129 8.419969 6.627723 2.448647 2.504197 0.000000 4.130536 2.645227 7.448987 6.662481 7.099733 7.482126 5.988046 2.186348 1.105365 7.224774 4.203977 5.006031 2.848800 2.164079 2.683174 2.902918 8.484030 7.616611 6.784632 5.596961 8.046059 7.083092 8.531529 7.569836 6.233626 2.514515 3.096593 1.777511 0.000000 2.616463 4.919384 4.287401 2.827825 5.322223 2.198484 5.493088 5.699598 6.351174 1.105740 6.520179 5.783097 4.172031 6.218737 6.092961 3.878479 4.804446 4.512480 3.105236 2.629209 6.308851 5.419722 3.109697 2.561120 5.780060 6.252155 6.139280 7.433998 6.256415 0.000000 3.866729 6.049037 4.268116 2.853857 5.335029 2.195390 5.935433 7.249933 7.694803 1.107253 7.318391 6.288338 5.756973 7.467489 7.067332 5.210409 4.416737 4.806143 2.605428 3.222688 6.240138 5.179729 2.534238 3.106820 6.433374 7.791027 7.781073 8.799711 7.439792 1.786975 0.000000 4.268802 6.586671 4.775882 3.539551 6.109497 2.204269 6.601552 7.351949 8.096587 1.106086 8.029460 7.140141 5.819810 7.912627 7.768646 5.574291 4.933339 4.929486 3.809395 3.831907 6.935570 6.249709 2.539989 2.521505 6.823741 7.871838 7.686153 9.167711 8.040790 1.790973 1.787166 0.000000 6.866997 6.704572 5.763568 5.994520 4.580650 7.389746 3.258473 5.731328 4.544814 8.025085 1.112336 2.151986 5.909926 3.210210 2.153033 6.375084 6.692342 5.943876 6.156404 5.271730 5.016355 4.675253 8.135484 7.483561 3.541139 6.650587 5.948281 4.960898 4.684390 7.533451 8.225160 9.043766 0.000000 6.365785 6.524927 5.061095 5.348591 4.199395 6.553968 2.684915 5.008543 4.196372 7.291922 1.106549 2.167414 5.101806 2.681605 2.164620 5.919286 6.085526 4.934427 5.821250 4.557151 4.659859 4.679711 7.356884 6.408145 2.440998 6.055948 4.962376 4.705035 4.680712 6.778053 7.717846 8.208480 1.780524 0.000000 5.668982 6.141979 3.933244 3.982570 2.787275 5.495826 2.122821 6.098434 5.259393 6.109460 2.236126 1.102077 5.637395 4.165889 2.886256 5.684006 4.737272 4.521463 3.844845 3.502343 3.529965 2.449473 6.114492 5.894437 3.096973 7.004869 6.558434 6.075213 5.079925 5.828045 6.096136 7.194138 2.565349 3.130977 0.000000 2.591567 3.197300 5.288884 4.410193 5.508772 4.857478 4.631080 2.194329 2.791247 4.724228 4.141219 4.349083 1.107056 2.739251 3.227393 2.133110 6.319208 5.212773 4.916994 3.334187 6.492925 5.812118 5.960743 4.694980 4.631484 3.099834 2.580265 3.817848 3.117329 3.758704 5.291361 5.419833 5.155556 4.230090 4.760691 0.000000 2.638271 3.149297 6.610231 5.581082 7.080125 5.587653 6.309906 2.199236 3.544405 5.105468 5.852545 6.114095 1.107553 4.053632 4.831275 2.125183 7.560048 6.435662 6.111802 4.624816 8.059977 7.404794 6.680273 5.299115 6.215441 2.594883 2.436191 4.348956 3.894609 4.044618 5.763726 5.496209 6.839180 5.847392 6.501765 1.769033 0.000000 5.472593 5.122786 6.415152 6.193279 5.987418 7.069497 4.564377 2.882124 2.232744 7.394133 2.777712 3.964477 3.510625 1.103218 2.122404 4.608621 7.521769 6.195914 6.725426 5.153881 6.680900 6.418691 8.073042 6.802109 4.282370 3.872972 2.677721 2.597760 3.130257 6.585566 7.929031 8.180935 3.455944 2.438573 4.690799 3.052906 4.233807 0.000000 4.686212 4.176362 5.855512 5.387692 5.134202 6.596634 4.035136 3.945773 2.776166 6.730866 2.236590 2.824882 3.997633 2.122421 1.102046 4.051724 6.844868 6.191009 5.390876 4.454100 5.997494 5.001756 7.508162 6.831251 4.531642 4.690923 4.588528 3.508309 2.442999 6.020468 6.830142 7.735239 2.621500 3.129479 2.745366 3.528690 5.069355 3.097515 0.000000 0.995931 2.390776 6.361886 4.903314 6.822671 4.978184 6.578731 4.520581 5.039199 3.900087 6.533113 6.216788 3.274320 5.524967 5.521329 1.973609 7.057150 6.754392 4.767271 4.261484 7.929190 6.631519 5.884813 5.403415 7.043856 4.665395 5.389388 6.022296 4.538074 2.987099 3.835121 4.483057 7.372884 7.065375 6.002515 3.516484 3.544216 6.260635 5.065637 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4648345 0.2953842 0.1962651</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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 10440 NPrTT= 51768 LenC2= 9395 LenP2D= 29521.</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= 208 RedAO= T EigKep= 2.66D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 204 204 204 204 204 MxSgAt= 40 MxSgA2= 40.</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">-696.894998377699</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.975471848163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080473470464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.244357234630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268885386467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.123820983060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.120536251570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.232128676726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.108307693666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.361058695217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128930018491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.361408437824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000349742607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.361717983008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000309545184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.361730198265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012215256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.361927403079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197204815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.361926249989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001153090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.361928073631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001823642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.361928088043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.361928133301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.361928134997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.361928135319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.361928135331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.361928135351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-697.361928135</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.946554923556e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.862099058840e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.351006547430e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=240954442.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      152166 IEndB=      152166 NGot=  2818572288 MDV=  2582182407</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2582182407 LenY=  2582138702</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=  21736 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">5.28370096e-01 3.58742262e-01 1.56775463e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027850569 0.012654068 -0.006110669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034572789 -0.020253843 -0.022921496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002619763 0.000051532 -0.001741587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008250237 -0.000561953 0.006650162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002627172 0.002964483 0.002355949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003304512 0.000735229 -0.003871317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008615174 -0.004386327 -0.004917637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005801146 0.000047563 0.006126777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000244120 0.004261535 0.002018592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000553628 -0.006731067 0.001973308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000742383 0.002856463 -0.002822512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003950569 0.005897821 0.000838702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009242811 -0.003688713 0.000215571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009176584 -0.003744965 -0.001396164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003919973 0.006812390 -0.000002125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007869773 0.005988779 0.031702519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006667593 -0.004082185 -0.001986685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001295285 0.000371425 0.007783311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002571507 -0.000718421 -0.007496458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005814306 0.004505315 0.000516924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008826003 0.003859520 0.000501625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002675233 0.000509934 -0.006677080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007622775 -0.002880221 -0.001959165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003212014 0.002058584 0.007328380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000302086 0.001113860 0.009625646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004662358 -0.004565954 -0.001048956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001055875 0.000340791 0.006838720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008124017 0.002538067 0.003201794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000302626 0.000232298 -0.006953786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006677717 0.002806769 0.002190841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002581790 -0.001335715 -0.006721162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001433238 -0.007904696 0.002646379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000742587 0.009498573 -0.004391895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000978256 -0.000500807 0.005685186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001137514 -0.002424956 -0.008199467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003244494 0.004979407 -0.000825971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003186086 -0.006322751 0.003066872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002626905 0.001002534 0.009250693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001364427 -0.002498949 -0.008091758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002573347 -0.003485418 -0.012382065</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034572789</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007442668</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375107977298</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375165683426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057706128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375303666986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137983560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375296172473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007494513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375304675510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008503037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375304993190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000317680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375305020771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375305027492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375305028129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375305028175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375305028194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-697.375305028</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.936458215786e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.772123484476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.306631922933e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=240954442.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      152166 IEndB=      152166 NGot=  2818572288 MDV=  2582182407</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2582182407 LenY=  2582138702</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="208">-18.810167 -18.768442 -10.038316 -9.914878 -9.901012 -9.898954 -9.897543 -9.895312 -9.894927 -9.893362 -9.892731 -9.891072 -9.885728 -9.881313 -9.877673 -9.869884 -1.015970 -0.936183 -0.741229 -0.730360 -0.714743 -0.693932 -0.671996 -0.644877 -0.614759 -0.586175 -0.560528 -0.528279 -0.513467 -0.503324 -0.492964 -0.484342 -0.447421 -0.428979 -0.415519 -0.412765 -0.398869 -0.397796 -0.387223 -0.379904 -0.374286 -0.369319 -0.353853 -0.347806 -0.344693 -0.341725 -0.331822 -0.324974 -0.313262 -0.309339 -0.297622 -0.296341 -0.293058 -0.289560 -0.280354 -0.275940 -0.272940 -0.270050 -0.265980 -0.233539 -0.210250 -0.205233 -0.051954 -0.021381 -0.000624 0.034659 0.085943 0.093843 0.098300 0.101262 0.106277 0.111422 0.117577 0.126448 0.129542 0.130408 0.136222 0.141419 0.146836 0.150106 0.153498 0.159265 0.163379 0.167776 0.171456 0.175401 0.176906 0.184589 0.185555 0.193893 0.198824 0.200276 0.202294 0.211648 0.216456 0.221183 0.226690 0.236992 0.246254 0.251284 0.260264 0.266166 0.269126 0.273756 0.283279 0.286338 0.295877 0.300466 0.302217 0.317765 0.321107 0.332465 0.339993 0.345744 0.352009 0.355544 0.358108 0.369609 0.374533 0.380826 0.385882 0.395121 0.399383 0.411511 0.427230 0.430891 0.436585 0.442138 0.455547 0.461157 0.472651 0.475275 0.486896 0.491170 0.499182 0.504663 0.517684 0.527699 0.544294 0.559096 0.579662 0.606980 0.621301 0.635529 0.645784 0.647677 0.658731 0.689002 0.691978 0.732501 0.755856 0.796183 0.821343 0.828719 0.855297 0.870501 0.874867 0.903646 0.908348 0.921019 0.951253 0.963430 0.987009 0.998358 1.008452 1.011313 1.038291 1.040677 1.068602 1.072879 1.099649 1.099702 1.116560 1.133940 1.139439 1.149090 1.156863 1.170703 1.199688 1.206301 1.237490 1.268966 1.277984 1.328481 1.336021 1.345532 1.362096 1.385371 1.409837 1.442853 1.585765 1.709137 22.367887 22.396258 22.451781 22.516560 22.554446 22.597763 22.627586 22.647011 22.655553 22.667715 22.678725 22.684862 22.713080 22.751639 41.456348 41.530795</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">29.115989 29.117145 15.958344 15.955897 15.958641 15.957238 15.956471 15.956790 15.956419 15.956992 15.957588 15.957794 15.958511 15.959039 15.958321 15.957431 2.510432 2.858237 1.409720 1.402004 1.398322 1.468929 1.432684 1.507720 1.502687 1.522461 1.635665 1.494839 1.572776 1.228717 1.078041 1.201230 1.467896 1.132907 1.230334 1.776101 1.206712 1.084692 1.087176 1.136608 1.172189 1.311849 1.190907 1.157282 1.289710 1.746658 1.190659 1.460403 1.253108 1.219635 1.207599 1.166605 1.273595 1.266713 1.192041 2.252161 1.222851 1.361690 1.074294 2.407629 1.187187 1.232649 2.232283 1.358624 1.440000 1.520833 0.975365 1.087625 1.006620 1.043704 1.089750 1.077891 1.035363 1.039356 1.625279 1.007127 1.173457 1.377271 1.137465 1.234996 1.232793 1.272507 1.218644 1.334574 1.183311 1.163260 1.111294 1.159464 1.411536 1.112806 1.255988 1.203279 1.276018 1.535102 1.331675 1.297984 1.501196 1.554519 1.318032 1.452244 1.240723 1.196279 1.175305 1.298152 1.230584 1.192540 1.330738 1.526701 1.426154 1.522890 1.154858 1.749865 1.661847 1.322403 1.444280 1.643602 1.638214 1.380662 2.017160 1.870477 1.501589 1.674338 1.659678 2.182267 2.160186 1.914568 2.153129 2.012738 1.724217 2.164703 2.136442 1.903236 2.493346 2.022434 2.267257 2.522938 1.832897 1.799697 2.103593 1.928875 1.667184 2.565920 3.058268 1.874835 2.343533 2.459230 2.272015 2.402357 2.146277 2.300126 2.676633 2.633921 3.032652 2.890880 2.719973 2.979219 2.826661 2.770261 3.000135 2.937788 3.026284 2.993610 3.011322 3.012114 3.060764 2.962902 2.875985 2.819211 2.615558 2.617135 2.663689 2.649707 2.618481 2.650774 2.689358 2.649920 2.690240 2.726217 2.566536 2.680533 2.778911 2.814206 2.619830 2.750108 2.786062 2.743108 2.776537 2.779097 2.799048 2.733680 4.783743 5.169913 57.405332 57.402799 57.400452 57.413775 57.411390 57.412968 57.404417 57.393697 57.391531 57.375098 57.380513 57.370040 57.385925 57.401233 105.854891 105.842175</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.936458215786D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6010.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  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="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="208">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="208">1.13237 0.85936 0.95292 0.89820 1.17499 1.14791 1.11911 0.41371 0.38699 0.33684 1.13254 0.85916 0.97726 0.85297 1.08850 1.14136 1.14543 0.31471 0.41108 0.31674 1.17433 0.81423 0.72524 0.62246 0.89281 0.85271 0.89908 0.16108 0.05918 0.17395 1.17431 0.81426 0.72570 0.60679 0.89619 0.86194 0.89353 0.15420 0.05098 0.16408 1.17429 0.81421 0.72473 0.66063 0.88874 0.86917 0.90647 0.14837 0.10636 0.17654 1.17431 0.81429 0.72492 0.60473 0.89188 0.85908 0.89668 0.13975 0.06606 0.16959 1.17449 0.81410 0.75726 0.47135 0.87157 0.78780 0.91209 0.06462 0.20176 0.12007 1.17431 0.81428 0.72450 0.62988 0.89234 0.85508 0.90383 0.14831 0.08102 0.15461 1.17427 0.81423 0.72421 0.65798 0.88537 0.86741 0.91806 0.13378 0.11448 0.18704 1.17425 0.81434 0.72277 0.69799 0.90549 0.89406 0.90244 0.20148 0.19033 0.21504 1.17426 0.81420 0.72608 0.68539 0.86543 0.89562 0.92122 0.09244 0.16891 0.18778 1.17448 0.81412 0.75640 0.47626 0.86565 0.79285 0.91373 0.07557 0.18887 0.12061 1.17423 0.81419 0.72698 0.64469 0.93002 0.90549 0.85527 0.16660 0.13699 0.12798 1.17447 0.81411 0.75503 0.47786 0.87208 0.78947 0.91445 0.06476 0.21243 0.11378 1.17449 0.81411 0.75834 0.47664 0.86483 0.78445 0.91906 0.05892 0.20089 0.11210 1.17474 0.81398 0.81453 0.23568 0.76435 0.74891 0.89179 0.09184 0.13532 0.12659 0.51428 0.28967 0.51366 0.29704 0.51325 0.30895 0.51233 0.27604 0.51114 0.28571 0.51298 0.28716 0.51417 0.29972 0.51416 0.29481 0.51572 0.26427 0.51152 0.26513 0.51396 0.28559 0.51096 0.28403 0.51153 0.24899 0.50916 0.24465 0.51123 0.28789 0.51170 0.27855 0.50723 0.28206 0.51265 0.28197 0.51560 0.26255 0.50325 0.22731 0.50609 0.24227 0.51570 0.26347 0.51527 0.25859 0.47319 0.15223</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.422402 -0.239742 -0.375094 -0.341977 -0.469498 -0.341280 -0.175106 -0.378174 -0.476820 -0.718206 -0.531335 -0.178546 -0.482449 -0.188440 -0.163832 0.202272 0.196046 0.189304 0.177795 0.211631 0.203144 0.199861 0.186102 0.191031 0.220015 0.223348 0.200442 0.205018 0.239481 0.246190 0.200886 0.209750 0.210713 0.205382 0.221853 0.269438 0.251644 0.220832 0.226138 0.374586</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.90398043e-01 -4.59513712e-02 4.12423569e-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">0.9923 -0.1168 1.0483</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4482</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.4937 -99.7364 -94.7516</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7257 -6.8434 2.0874</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.4998 0.2575 5.2423 -0.7257 -6.8434 2.0874</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.3441 -5.9651 -20.4502 -13.4358 11.4267 23.4922 -1.1296 2.1399 -16.2629 4.8663</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4510.0696 -2789.7762 -411.0547 42.7668 -69.8863 144.3757 -16.8905 40.9232 -42.1507 -1237.9168 -827.8775 -488.7641 -36.2803 29.6705 40.4648</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">-697.375305</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.591E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.328E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.0889613,0.191435,3.8975263,-0.5395192,-5.0878933,1.5519118</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H24O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.390398 -0.0459514 0.4124236</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.50377798"
                        y3="-2.53169265"
                        z3="-0.65914039">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000026292 0.000029015 0.000007258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000044058 0.000007079 -0.000034163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001825 0.000001731 -0.000002393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002981 -0.000007830 0.000005669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001946 0.000000529 0.000001573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006538 0.000003202 -0.000009566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000845 -0.000003139 0.000002508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001960 -0.000033933 -0.000002712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002470 0.000012735 -0.000005123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011776 -0.000005879 0.000008023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008439 0.000001171 0.000002034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006469 0.000001734 0.000005911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001016 0.000034239 -0.000030929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013167 -0.000001060 0.000004665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002049 0.000001852 0.000002734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000086410 -0.000028090 0.000046760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000044 0.000002220 0.000003126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001930 -0.000002061 0.000005647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000664 -0.000000705 -0.000004029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003200 0.000004151 0.000001455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002939 -0.000001058 -0.000004753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000950 0.000000974 -0.000006622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008592 0.000005677 0.000002484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001157 -0.000008555 0.000002751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002383 -0.000000367 0.000001924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003142 0.000002351 0.000000830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004664 0.000004010 0.000008200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003355 -0.000001766 0.000003416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004902 0.000004802 -0.000001416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000011211 0.000004709 -0.000002772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004900 -0.000003553 -0.000006327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002360 0.000010719 -0.000000853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001143 0.000000697 -0.000004093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001212 -0.000002631 -0.000000989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001294 0.000003379 -0.000003637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000005096 -0.000013635 0.000001838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000007402 -0.000009422 0.000009366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000003933 0.000000434 0.000000307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002494 -0.000005489 -0.000003035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001857 -0.000008239 -0.000005066</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.46645276"
                        y3="-1.45195874"
                        z3="-1.26115351"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.8257811"
                        y3="-0.25314777"
                        z3="0.33641277"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.77554769"
                        y3="-1.26170912"
                        z3="-0.17997057"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.66135205"
                        y3="1.17644471"
                        z3="-0.25354708"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.92816264"
                        y3="-2.6672928"
                        z3="0.44607706"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.43776447"
                        y3="1.90577702"
                        z3="0.26405846"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.50268718"
                        y3="0.06086947"
                        z3="1.24749927"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.3411881"
                        y3="1.36433797"
                        z3="0.41415801"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.93030576"
                        y3="-3.69485563"
                        z3="-0.13192356"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.20375034"
                        y3="3.12652422"
                        z3="0.03512952"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.41702712"
                        y3="2.37862796"
                        z3="-0.49695073"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.42338752"
                        y3="-0.99921906"
                        z3="0.95140208"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.03857113"
                        y3="2.08759004"
                        z3="0.69086404"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.10129678"
                        y3="2.39614354"
                        z3="-0.24324021"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.56233469"
                        y3="-1.6364634"
                        z3="-0.4171248"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.84032667"
                        y3="-0.62890234"
                        z3="0.09095698"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.7728145"
                        y3="-0.19885053"
                        z3="1.44407937"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.86310682"
                        y3="-1.34261325"
                        z3="-1.28431402"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.75592513"
                        y3="-0.87632083"
                        z3="0.02216916"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.56637475"
                        y3="1.76700523"
                        z3="0.00211036"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.62214409"
                        y3="1.1161046"
                        z3="-1.35946013"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.96633156"
                        y3="-3.026835"
                        z3="0.28916133"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.78924547"
                        y3="-2.59110048"
                        z3="1.54424943"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.397474"
                        y3="2.0567562"
                        z3="1.35600873"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.50381492"
                        y3="-0.36716684"
                        z3="1.0527458"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.45777953"
                        y3="0.31001549"
                        z3="2.32610778"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.19370704"
                        y3="2.03004762"
                        z3="0.66150516"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.42646227"
                        y3="1.12407045"
                        z3="-0.66140338"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.88687841"
                        y3="-3.35772328"
                        z3="0.01042184"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.09481363"
                        y3="-3.83131366"
                        z3="-1.21835156"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.04182443"
                        y3="-4.68330671"
                        z3="0.35176357"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.16281823"
                        y3="4.12670922"
                        z3="-0.44989162"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.31215747"
                        y3="3.30381693"
                        z3="1.12199045"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.44692042"
                        y3="2.2190753"
                        z3="-1.58700668"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.41007863"
                        y3="-0.55841079"
                        z3="1.01823838"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.450843"
                        y3="-1.81738647"
                        z3="1.69740576"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.85578079"
                        y3="2.37417334"
                        z3="1.74041038"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.28014648"
                        y3="2.10629217"
                        z3="-1.2913355"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.61983795"
                        y3="-2.94081213"
                        z3="-1.55971196"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10,15H,2-5,8,11-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,4,3,5,7,12,11,15,14,9,8,13,16,1,2/CRV:6.3,7.3,9.3,10.3,14.3,16.1/rA:40OO1CCCCC3CCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s8;s6;;s7s11;s8;s9;s11s14;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s15;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-KIMIK2109</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151507</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H24O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.50378"
                        y3="-2.53169"
                        z3="-0.65914"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.46645"
                        y3="-1.45196"
                        z3="-1.26115"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.82578"
                        y3="-0.25315"
                        z3="0.33641"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.77555"
                        y3="-1.26171"
                        z3="-0.17997"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.66135"
                        y3="1.17645"
                        z3="-0.25355"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.92816"
                        y3="-2.66729"
                        z3="0.44608"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.43776"
                        y3="1.90578"
                        z3="0.26406"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.50269"
                        y3="0.06087"
                        z3="1.2475"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.34119"
                        y3="1.36434"
                        z3="0.41416"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.93031"
                        y3="-3.69486"
                        z3="-0.13192"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.20375"
                        y3="3.12652"
                        z3="0.03513"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.41703"
                        y3="2.37863"
                        z3="-0.49695"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.42339"
                        y3="-0.99922"
                        z3="0.9514"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.03857"
                        y3="2.08759"
                        z3="0.69086"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.1013"
                        y3="2.39614"
                        z3="-0.24324"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.56234"
                        y3="-1.63646"
                        z3="-0.41713"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.84033"
                        y3="-0.6289"
                        z3="0.09096"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.77282"
                        y3="-0.19885"
                        z3="1.44408"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.86311"
                        y3="-1.34261"
                        z3="-1.28431"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.75593"
                        y3="-0.87632"
                        z3="0.02217"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.56637"
                        y3="1.76701"
                        z3="0.00211"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.62214"
                        y3="1.11611"
                        z3="-1.35946"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.96633"
                        y3="-3.02684"
                        z3="0.28916"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.78925"
                        y3="-2.5911"
                        z3="1.54425"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.39747"
                        y3="2.05676"
                        z3="1.35601"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.50382"
                        y3="-0.36717"
                        z3="1.05275"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.45778"
                        y3="0.31002"
                        z3="2.32611"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.19371"
                        y3="2.03005"
                        z3="0.66151"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.42646"
                        y3="1.12407"
                        z3="-0.6614"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.88688"
                        y3="-3.35772"
                        z3="0.01042"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.09481"
                        y3="-3.83131"
                        z3="-1.21835"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.04182"
                        y3="-4.68331"
                        z3="0.35176"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.16282"
                        y3="4.12671"
                        z3="-0.44989"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.31216"
                        y3="3.30382"
                        z3="1.12199"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.44692"
                        y3="2.21908"
                        z3="-1.58701"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.41008"
                        y3="-0.55841"
                        z3="1.01824"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.45084"
                        y3="-1.81739"
                        z3="1.69741"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.85578"
                        y3="2.37417"
                        z3="1.74041"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.28015"
                        y3="2.10629"
                        z3="-1.29134"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.61984"
                        y3="-2.94081"
                        z3="-1.55971"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <formula concise="C 14 H 24 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10,15H,2-5,8,11-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,4,3,5,7,12,11,15,14,9,8,13,16,1,2/CRV:6.3,7.3,9.3,10.3,14.3,16.1/rA:40OO1CCCCC3CCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s8;s6;;s7s11;s8;s9;s11s14;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s15;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-10724.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=000151507-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000151507</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000351 0.000065 0.073155 0.027323</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">-1.775845e-05</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">1074.4704115473</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.503778"
                                 y3="-2.531693"
                                 z3="-0.65914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.466453"
                                 y3="-1.451959"
                                 z3="-1.261154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.825781"
                                 y3="-0.253148"
                                 z3="0.336413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.775548"
                                 y3="-1.261709"
                                 z3="-0.179971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.661352"
                                 y3="1.176445"
                                 z3="-0.253547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.928163"
                                 y3="-2.667293"
                                 z3="0.446077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.437764"
                                 y3="1.905777"
                                 z3="0.264058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.502687"
                                 y3="0.060869"
                                 z3="1.247499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.341188"
                                 y3="1.364338"
                                 z3="0.414158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.930306"
                                 y3="-3.694856"
                                 z3="-0.131924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.20375"
                                 y3="3.126524"
                                 z3="0.03513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.417027"
                                 y3="2.378628"
                                 z3="-0.496951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.423388"
                                 y3="-0.999219"
                                 z3="0.951402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.038571"
                                 y3="2.08759"
                                 z3="0.690864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.101297"
                                 y3="2.396144"
                                 z3="-0.24324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.562335"
                                 y3="-1.636463"
                                 z3="-0.417125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.840327"
                                 y3="-0.628902"
                                 z3="0.090957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.772815"
                                 y3="-0.198851"
                                 z3="1.444079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.863107"
                                 y3="-1.342613"
                                 z3="-1.284314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.755925"
                                 y3="-0.876321"
                                 z3="0.022169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.566375"
                                 y3="1.767005"
                                 z3="0.00211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.622144"
                                 y3="1.116105"
                                 z3="-1.35946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.966332"
                                 y3="-3.026835"
                                 z3="0.289161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.789245"
                                 y3="-2.5911"
                                 z3="1.544249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.397474"
                                 y3="2.056756"
                                 z3="1.356009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.503815"
                                 y3="-0.367167"
                                 z3="1.052746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.45778"
                                 y3="0.310015"
                                 z3="2.326108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.193707"
                                 y3="2.030048"
                                 z3="0.661505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.426462"
                                 y3="1.12407"
                                 z3="-0.661403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.886878"
                                 y3="-3.357723"
                                 z3="0.010422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.094814"
                                 y3="-3.831314"
                                 z3="-1.218352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.041824"
                                 y3="-4.683307"
                                 z3="0.351764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.162818"
                                 y3="4.126709"
                                 z3="-0.449892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.312157"
                                 y3="3.303817"
                                 z3="1.12199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.44692"
                                 y3="2.219075"
                                 z3="-1.587007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.410079"
                                 y3="-0.558411"
                                 z3="1.018238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.450843"
                                 y3="-1.817386"
                                 z3="1.697406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.855781"
                                 y3="2.374173"
                                 z3="1.74041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.280146"
                                 y3="2.106292"
                                 z3="-1.291336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.619838"
                                 y3="-2.940812"
                                 z3="-1.559712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10,15H,2-5,8,11-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,4,3,5,7,12,11,15,14,9,8,13,16,1,2/CRV:6.3,7.3,9.3,10.3,14.3,16.1/rA:40OO1CCCCC3CCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s8;s6;;s7s11;s8;s9;s11s14;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.319556 0.000000 5.881079 7.560823 0.000000 4.489442 6.337802 1.544939 0.000000 6.371292 7.663510 1.555257 2.595122 0.000000 4.569682 6.729249 2.577953 1.546252 3.975093 0.000000 6.006595 6.961353 2.567642 3.216244 1.515588 4.602889 0.000000 3.788441 2.929727 7.391558 6.572908 7.404127 7.031428 6.297603 0.000000 4.439268 3.279312 7.347636 6.683081 7.036810 7.453847 5.806201 1.555497 0.000000 3.663856 5.952374 3.956958 2.576227 5.171159 1.544568 5.637500 6.747273 7.326820 0.000000 5.950889 6.009430 4.963070 5.090874 3.980095 6.415576 2.556061 4.960419 3.976877 7.038475 0.000000 5.715650 6.253461 3.663719 3.898475 2.557633 5.351089 1.358170 5.711278 4.949698 6.106055 1.521348 0.000000 2.405827 2.487642 6.323523 5.327086 6.573392 5.628226 5.704581 1.541540 2.591793 5.233995 4.976260 5.315672 0.000000 4.842137 4.286914 6.324185 5.928904 5.849036 6.880209 4.500310 2.561460 1.515411 7.061561 2.556829 3.665619 3.121595 0.000000 4.961707 4.630120 5.624130 5.330461 4.916360 6.507695 3.608707 3.666400 2.552236 6.804652 1.521214 2.531133 3.834525 1.358764 0.000000 1.407320 1.250542 6.579469 5.356275 6.831800 5.652725 6.165425 2.556594 3.209743 4.949964 5.526464 5.653552 1.515999 3.920528 4.292643 0.000000 6.665653 8.456253 1.109389 2.176502 2.183562 2.817360 3.496694 8.450991 8.427019 4.232963 5.966924 4.594546 7.323869 7.420138 6.675739 7.488173 0.000000 6.140693 7.829149 1.110260 2.182143 2.187646 2.793323 2.757584 7.282790 7.356177 4.254489 5.077547 3.995089 6.267077 6.290259 5.773908 6.757583 1.776363 0.000000 4.568855 6.330547 2.177253 1.110759 2.836429 2.180198 3.623591 6.993080 6.978945 2.780498 5.365286 4.069241 5.750076 6.300323 5.547850 5.502162 2.512002 3.095139 0.000000 3.718885 5.408466 2.184353 1.108610 2.814342 2.182068 2.874628 5.480215 5.581646 2.828125 4.293272 3.313462 4.283134 4.861082 4.352377 4.406605 3.095074 2.559031 1.774874 0.000000 7.467450 8.745507 2.177443 3.523255 1.110490 4.748036 2.149153 8.340962 7.928523 6.066197 4.569669 3.246773 7.576935 6.648494 5.707759 7.910617 2.413154 2.563904 3.771702 3.858264 0.000000 6.330241 7.540081 2.189134 2.786022 1.108252 4.249197 2.159201 7.659829 7.189947 5.245427 4.203818 2.683361 6.809048 6.098468 5.019496 6.834647 2.575408 3.100265 2.574311 3.059646 1.780201 0.000000 5.573737 7.754354 2.777648 2.180303 4.249130 1.109814 5.164089 8.138708 8.526305 2.183796 7.217020 6.027932 6.736343 7.897947 7.441305 6.712337 2.559929 3.060846 2.555295 3.095464 4.839768 4.472177 0.000000 4.825816 6.949941 2.828302 2.177247 4.264626 1.109543 4.688745 6.834428 7.382737 2.183028 6.453948 5.545059 5.482435 6.776888 6.572978 5.779077 3.188921 2.588494 3.092724 2.514944 4.952723 4.782114 1.775006 0.000000 6.350941 7.317531 2.900913 3.676192 2.227780 4.840067 1.103075 6.229546 5.856515 5.959298 2.775167 2.120929 5.722185 4.485740 3.861888 6.433007 3.844561 2.643309 4.329414 3.285370 2.573156 3.123846 5.426083 4.668135 0.000000 4.076266 2.758084 8.361119 7.436997 8.411842 7.803392 7.346688 1.106075 2.181194 7.339950 5.950007 6.708004 2.176680 3.497745 4.570842 2.746084 9.397156 8.287586 7.790050 6.364407 9.376933 8.605233 8.910684 7.640430 7.320872 0.000000 4.561264 3.996633 7.571413 6.899647 7.621506 7.292403 6.446390 1.107920 2.186491 7.149293 5.156365 6.001047 2.161915 2.801419 4.062819 3.480794 8.645001 7.301947 7.464579 5.822220 8.480027 8.022376 8.390540 6.932034 6.186776 1.781633 0.000000 5.457958 4.043500 8.344511 7.753339 7.954113 8.534193 6.644533 2.167617 1.109567 8.420664 4.575176 5.739675 3.520586 2.156104 3.242775 4.155493 9.434475 8.309385 8.059757 6.652357 8.788801 8.124476 9.607130 8.419968 6.627723 2.448648 2.504198 0.000000 4.130535 2.645227 7.448986 6.662480 7.099732 7.482126 5.988046 2.186347 1.105365 7.224774 4.203977 5.006031 2.848799 2.164079 2.683174 2.902917 8.484030 7.616611 6.784631 5.596961 8.046059 7.083092 8.531529 7.569835 6.233625 2.514515 3.096593 1.777511 0.000000 2.616462 4.919383 4.287401 2.827826 5.322224 2.198484 5.493088 5.699597 6.351174 1.105741 6.520179 5.783097 4.172031 6.218737 6.092961 3.878479 4.804447 4.512480 3.105236 2.629208 6.308851 5.419723 3.109698 2.561120 5.780059 6.252154 6.139280 7.433998 6.256414 0.000000 3.866730 6.049037 4.268116 2.853858 5.335030 2.195390 5.935433 7.249933 7.694804 1.107253 7.318391 6.288338 5.756973 7.467490 7.067333 5.210410 4.416738 4.806143 2.605429 3.222689 6.240138 5.179730 2.534238 3.106820 6.433374 7.791027 7.781073 8.799712 7.439792 1.786976 0.000000 4.268801 6.586671 4.775882 3.539552 6.109498 2.204270 6.601552 7.351949 8.096587 1.106086 8.029460 7.140141 5.819810 7.912627 7.768646 5.574292 4.933340 4.929486 3.809395 3.831907 6.935571 6.249710 2.539990 2.521505 6.823741 7.871838 7.686153 9.167711 8.040789 1.790974 1.787167 0.000000 6.866997 6.704572 5.763568 5.994519 4.580649 7.389747 3.258472 5.731328 4.544814 8.025085 1.112336 2.151986 5.909926 3.210209 2.153032 6.375083 6.692342 5.943877 6.156403 5.271730 5.016356 4.675253 8.135485 7.483560 3.541140 6.650587 5.948282 4.960897 4.684390 7.533450 8.225161 9.043766 0.000000 6.365785 6.524927 5.061095 5.348591 4.199395 6.553968 2.684915 5.008543 4.196372 7.291922 1.106548 2.167414 5.101806 2.681604 2.164619 5.919286 6.085526 4.934428 5.821250 4.557151 4.659860 4.679711 7.356885 6.408144 2.440998 6.055948 4.962376 4.705034 4.680711 6.778053 7.717847 8.208480 1.780524 0.000000 5.668982 6.141979 3.933244 3.982570 2.787275 5.495826 2.122821 6.098433 5.259393 6.109461 2.236127 1.102077 5.637395 4.165889 2.886256 5.684006 4.737272 4.521464 3.844845 3.502343 3.529966 2.449473 6.114492 5.894437 3.096973 7.004869 6.558434 6.075213 5.079924 5.828044 6.096136 7.194138 2.565349 3.130977 0.000000 2.591567 3.197300 5.288885 4.410193 5.508773 4.857478 4.631080 2.194328 2.791247 4.724228 4.141219 4.349083 1.107056 2.739251 3.227393 2.133110 6.319208 5.212774 4.916995 3.334187 6.492925 5.812118 5.960744 4.694980 4.631484 3.099833 2.580265 3.817848 3.117328 3.758704 5.291361 5.419833 5.155556 4.230091 4.760690 0.000000 2.638271 3.149298 6.610231 5.581083 7.080125 5.587654 6.309906 2.199235 3.544405 5.105468 5.852544 6.114095 1.107553 4.053632 4.831275 2.125184 7.560048 6.435662 6.111802 4.624816 8.059977 7.404794 6.680274 5.299114 6.215441 2.594883 2.436190 4.348956 3.894609 4.044618 5.763727 5.496209 6.839180 5.847392 6.501765 1.769033 0.000000 5.472592 5.122786 6.415152 6.193279 5.987418 7.069498 4.564377 2.882124 2.232744 7.394133 2.777711 3.964477 3.510625 1.103217 2.122403 4.608620 7.521770 6.195915 6.725426 5.153880 6.680900 6.418691 8.073042 6.802109 4.282370 3.872972 2.677721 2.597760 3.130256 6.585565 7.929032 8.180934 3.455944 2.438573 4.690799 3.052905 4.233806 0.000000 4.686213 4.176362 5.855511 5.387691 5.134201 6.596634 4.035135 3.945773 2.776166 6.730866 2.236590 2.824882 3.997634 2.122422 1.102046 4.051724 6.844867 6.191009 5.390876 4.454100 5.997493 5.001756 7.508162 6.831250 4.531642 4.690923 4.588529 3.508310 2.443000 6.020467 6.830143 7.735239 2.621499 3.129479 2.745365 3.528691 5.069355 3.097515 0.000000 0.995931 2.390775 6.361886 4.903314 6.822671 4.978184 6.578731 4.520580 5.039199 3.900088 6.533113 6.216788 3.274320 5.524967 5.521330 1.973609 7.057150 6.754392 4.767272 4.261484 7.929190 6.631520 5.884813 5.403414 7.043856 4.665395 5.389388 6.022297 4.538074 2.987099 3.835122 4.483057 7.372884 7.065375 6.002515 3.516484 3.544217 6.260634 5.065637 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H24O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.226248"
                                 y3="2.613404"
                                 z3="-0.584387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.272446"
                                 y3="1.774685"
                                 z3="-1.284361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.824226"
                                 y3="-0.246719"
                                 z3="0.364041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.892379"
                                 y3="0.891284"
                                 z3="-0.108663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.531529"
                                 y3="-1.615514"
                                 z3="-0.313862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.170084"
                                 y3="2.235327"
                                 z3="0.603604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.229441"
                                 y3="-2.246252"
                                 z3="0.13752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.518166"
                                 y3="0.129644"
                                 z3="1.127436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.468377"
                                 y3="-1.132674"
                                 z3="0.219887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.293672"
                                 y3="3.390495"
                                 z3="0.071459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.109453"
                                 y3="-3.219317"
                                 z3="-0.203313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.18457"
                                 y3="-2.568256"
                                 z3="-0.668201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.331709"
                                 y3="1.090561"
                                 z3="0.914582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.251376"
                                 y3="-1.99888"
                                 z3="0.474973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.32812"
                                 y3="-2.34569"
                                 z3="-0.459671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.374333"
                                 y3="1.817271"
                                 z3="-0.415202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.876692"
                                 y3="0.038143"
                                 z3="0.159316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.740295"
                                 y3="-0.35985"
                                 z3="1.465329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.013302"
                                 y3="1.027148"
                                 z3="-1.204429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.834909"
                                 y3="0.599893"
                                 z3="0.052163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.366788"
                                 y3="-2.308488"
                                 z3="-0.078666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.524335"
                                 y3="-1.487159"
                                 z3="-1.414633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.242364"
                                 y3="2.496536"
                                 z3="0.486676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.998688"
                                 y3="2.109697"
                                 z3="1.692607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.148823"
                                 y3="-2.455771"
                                 z3="1.217509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.466686"
                                 y3="0.667377"
                                 z3="0.941552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.523538"
                                 y3="-0.185211"
                                 z3="2.189662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.388697"
                                 y3="-1.72201"
                                 z3="0.411811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.504117"
                                 y3="-0.822731"
                                 z3="-0.840532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.21874"
                                 y3="3.152922"
                                 z3="0.175108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.496272"
                                 y3="3.572704"
                                 z3="-1.001743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.492122"
                                 y3="4.332712"
                                 z3="0.615766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.238832"
                                 y3="-4.180251"
                                 z3="-0.748436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.044671"
                                 y3="-3.469715"
                                 z3="0.872584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.25566"
                                 y3="-2.34928"
                                 z3="-1.745962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.369367"
                                 y3="0.546367"
                                 z3="0.972242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.294632"
                                 y3="1.862427"
                                 z3="1.708006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.122658"
                                 y3="-2.36317"
                                 z3="1.508323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.452625"
                                 y3="-1.978637"
                                 z3="-1.491309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.279813"
                                 y3="3.083958"
                                 z3="-1.460508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10,15H,2-5,8,11-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,4,3,5,7,12,11,15,14,9,8,13,16,1,2/CRV:6.3,7.3,9.3,10.3,14.3,16.1/rA:40OO1CCCCC3CCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s8;s6;;s7s11;s8;s9;s11s14;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4648344 0.2953842 0.1962651</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= 10440 NPrTT= 51768 LenC2= 9395 LenP2D= 29521.</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= 208 RedAO= T EigKep= 2.66D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 204 204 204 204 204 MxSgAt= 40 MxSgA2= 40.</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">-696.936069121311</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.980396461171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044327339860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.230516526563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250120065392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.954741225580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.275775300984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.232668900548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.277927674969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.373638788886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140969888338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.374389850032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000751061146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375066707433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000676857401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375090739131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024031698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375094916240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004177109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375272588100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177671859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375272795532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375272777660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375272956549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375272973224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375272974548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375272974653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.375272974651</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">-697.375272975</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.936459375219e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.772123639688e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.306632017645e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=240953962.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151686 IEndB=      151686 NGot=  2818572288 MDV=  2582182887</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2582182887 LenY=  2582139182</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=  21736 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 2818571676 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=240813830.</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= 21736 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 2.27D+02 7.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 8.32D+01 2.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 1.59D-01 6.47D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 5.31D-05 6.66D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 2.64D-09 5.06D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 1.22D-13 4.20D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 534 with 123 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 158.58 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">186.501 -4.154 154.069 0.616 1.491 135.161</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">297.303 -10.158 213.236 -11.236 7.715 257.035</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">PT1945.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 17:25:28 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.81016 -18.76844 -10.03831 -9.91488 -9.90101 -9.89896 -9.89755 -9.89531 -9.89492 -9.89336 -9.89274 -9.89107 -9.88572 -9.88131 -9.87767 -9.86988 -1.01597 -0.93618 -0.74123 -0.73036 -0.71474 -0.69393 -0.67200 -0.64488 -0.61476 -0.58617 -0.56053 -0.52828 -0.51347 -0.50332 -0.49297 -0.48434 -0.44742 -0.42897 -0.41552 -0.41276 -0.39887 -0.39780 -0.38722 -0.37990 -0.37428 -0.36931 -0.35385 -0.34781 -0.34469 -0.34172 -0.33182 -0.32497 -0.31326 -0.30934 -0.29762 -0.29634 -0.29306 -0.28956 -0.28035 -0.27594 -0.27294 -0.27005 -0.26598 -0.23354 -0.21025 -0.20523</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.05195 -0.02139 -0.00062 0.03467 0.08594 0.09385 0.09830 0.10126 0.10628 0.11141 0.11758 0.12644 0.12954 0.13040 0.13622 0.14141 0.14683 0.15011 0.15349 0.15926 0.16337 0.16778 0.17145 0.17540 0.17690 0.18459 0.18556 0.19390 0.19882 0.20028 0.20229 0.21166 0.21646 0.22118 0.22669 0.23699 0.24625 0.25128 0.26027 0.26618 0.26911 0.27376 0.28327 0.28634 0.29588 0.30047 0.30222 0.31777 0.32110 0.33247 0.33999 0.34575 0.35201 0.35555 0.35811 0.36957 0.37454 0.38081 0.38589 0.39512 0.39938 0.41152 0.42723 0.43088 0.43659 0.44214 0.45554 0.46116 0.47267 0.47528 0.48691 0.49118 0.49918 0.50467 0.51770 0.52768 0.54429 0.55908 0.57969 0.60698 0.62130 0.63554 0.64577 0.64767 0.65873 0.68901 0.69197 0.73251 0.75587 0.79617 0.82134 0.82873 0.85530 0.87049 0.87486 0.90364 0.90836 0.92102 0.95126 0.96343 0.98701 0.99836 1.00845 1.01131 1.03829 1.04068 1.06860 1.07288 1.09964 1.09970 1.11656 1.13394 1.13944 1.14909 1.15686 1.17071 1.19969 1.20629 1.23749 1.26897 1.27799 1.32849 1.33602 1.34552 1.36210 1.38534 1.40982 1.44285 1.58578 1.70916 22.36789 22.39626 22.45178 22.51656 22.55445 22.59777 22.62758 22.64701 22.65555 22.66771 22.67873 22.68486 22.71308 22.75164 41.45635 41.53080</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.422387 -0.239748 -0.374792 -0.342171 -0.469782 -0.341180 -0.174941 -0.377941 -0.476909 -0.718255 -0.531338 -0.178597 -0.482504 -0.188561 -0.163796 0.202277 0.196002 0.189254 0.177829 0.211659 0.203162 0.199906 0.186088 0.191018 0.219960 0.223311 0.200370 0.205061 0.239502 0.246191 0.200899 0.209755 0.210721 0.205379 0.221866 0.269418 0.251645 0.220887 0.226159 0.374583</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.047804 -0.239748 0.010464 0.047317 -0.066714 0.035925 0.045019 0.045740 -0.032346 -0.061409 -0.115239 0.043269 0.038558 0.032327 0.062364 0.202277</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.83340945e-01 -1.80836852e-02 4.21177897e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.86500938e+02 -4.15355954e+00 1.54068628e+02 6.15659505e-01 1.49062330e+00 1.35160676e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.3198 -0.0002 0.0002 0.0003 3.4207 8.4631 19.9312 24.7067 29.8070</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">19.7631 24.4616 29.7752 35.5592 53.3890 60.2698 82.2756 91.6157 109.2520 131.9334 151.4235 164.1065 178.3919 201.9855 242.6906 251.1715 254.3102 296.6312 312.8226 361.4600 387.6737 424.8263 451.1673 465.2315 488.0912 498.6123 508.7921 583.0918 637.0197 726.6760 746.2415 767.1541 787.4918 800.3691 834.6399 841.0299 871.6221 889.4107 917.6370 925.3653 937.1876 969.8323 976.9458 982.6836 998.1486 1008.5251 1030.1157 1044.3087 1061.3694 1068.4431 1086.2408 1099.1795 1102.6335 1110.9806 1135.3621 1167.0482 1176.1337 1193.1195 1202.7313 1214.6789 1246.7043 1252.3651 1263.3377 1267.9166 1273.7228 1285.5788 1287.2866 1288.0299 1295.8478 1307.0228 1330.5959 1334.9614 1344.8104 1352.1892 1356.7830 1367.2909 1395.0352 1430.8195 1449.6197 1460.3202 1460.7720 1462.4917 1467.6283 1469.8531 1480.1964 1481.4746 1494.7482 1668.0375 1679.2292 1687.2110 2938.7710 2952.0429 2955.9459 2960.6432 2967.0216 2969.4527 2970.8915 2988.0513 2995.0551 2997.9121 3008.1249 3019.7427 3028.0832 3037.0100 3039.4366 3046.1097 3055.8633 3060.9042 3062.6992 3064.3885 3072.7333 3074.4332 3080.7803 3511.1156</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">5.2157 4.5475 5.4735 5.1134 4.1389 3.8412 1.6430 2.8400 2.4556 2.2609 2.5121 2.9439 2.3930 2.1203 2.1488 1.3033 2.3471 3.4347 2.4634 2.6701 2.6634 2.3144 2.7953 2.5254 2.1050 2.2163 2.8024 3.7003 1.3735 1.0926 1.7699 1.2752 1.7806 1.5998 2.3907 1.9538 2.1187 1.6589 1.5424 2.1676 1.8974 1.2359 1.5808 1.2921 1.8016 1.8824 2.6184 2.5294 1.8101 2.9147 2.1647 1.9918 1.8844 2.0983 1.8520 1.6724 1.1884 1.4308 1.2786 1.4026 1.5023 1.3619 1.2256 1.2747 1.2396 1.1697 1.2566 1.1204 1.2735 1.3021 1.3993 1.4176 1.4710 1.4228 1.6001 1.7317 1.2109 1.0922 1.0917 1.0863 1.0953 1.0755 1.0750 1.0921 1.0713 1.0561 1.0628 7.9352 6.4593 6.6591 1.0651 1.0599 1.0598 1.0615 1.0593 1.0378 1.0641 1.0610 1.0958 1.0627 1.1008 1.0986 1.0931 1.1034 1.0968 1.0952 1.0974 1.0934 1.0992 1.0970 1.0881 1.1003 1.0889 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0012 0.0016 0.0029 0.0038 0.0070 0.0082 0.0066 0.0140 0.0173 0.0232 0.0339 0.0467 0.0449 0.0510 0.0746 0.0484 0.0894 0.1781 0.1420 0.2055 0.2358 0.2461 0.3352 0.3221 0.2955 0.3246 0.4274 0.7412 0.3284 0.3399 0.5807 0.4422 0.6506 0.6038 0.9812 0.8143 0.9483 0.7731 0.7652 1.0936 0.9819 0.6849 0.8889 0.7351 1.0575 1.1281 1.6370 1.6253 1.2014 1.9604 1.5049 1.4179 1.3499 1.5259 1.4065 1.3421 0.9686 1.2001 1.0898 1.2193 1.3757 1.2585 1.1525 1.2074 1.1849 1.1390 1.2269 1.0952 1.2600 1.3106 1.4597 1.4885 1.5674 1.5327 1.7355 1.9074 1.3885 1.3174 1.3516 1.3648 1.3770 1.3553 1.3643 1.3902 1.3829 1.3656 1.3991 13.0083 10.7314 11.1687 5.4196 5.4421 5.4560 5.4823 5.4942 5.3915 5.5337 5.5815 5.7915 5.6273 5.8688 5.9025 5.9055 5.9963 5.9699 5.9876 6.0381 6.0356 6.0751 6.0693 6.0530 6.1279 6.0890 7.7279</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.1091 0.3521 0.5457 0.2627 0.1221 0.7108 0.1529 0.5245 0.0829 0.4184 0.7408 0.8448 0.8647 0.1413 2.2705 0.9805 1.0843 3.1226 2.3624 1.6415 0.7210 8.6467 12.3467 16.0940 0.6029 21.7615 3.8834 8.6124 122.8043 9.6297 11.3111 0.3785 3.4878 3.9654 9.2629 1.1610 12.3928 4.5341 4.9324 3.3776 0.8609 21.7139 15.6629 63.2310 1.5152 16.8817 240.1254 15.1828 14.0783 12.2227 1.2498 7.4987 2.0092 20.2588 6.3390 0.8177 1.0442 2.0996 0.5841 0.7169 2.8736 3.3257 5.1174 2.8780 1.2668 0.3195 0.2829 0.0861 1.5154 6.6590 6.7326 1.6666 1.8896 7.1728 1.9848 35.9690 9.5307 31.0329 13.6453 13.2398 13.4339 1.2260 0.4825 17.0503 5.9773 10.3446 14.5501 202.8171 2.4648 0.3438 38.2854 17.9482 8.1065 16.4284 132.0501 29.3257 30.2816 38.2074 5.4201 21.7343 8.1366 26.1296 7.7722 90.3074 5.7021 11.5976 13.8063 8.4931 72.8565 44.9139 11.8516 50.4384 89.6294 19.2086</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="H"
                        id="a28"
                        x3="-4.193707"
                        y3="2.030048"
                        z3="0.661505"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.426462"
                        y3="1.12407"
                        z3="-0.661403"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.886878"
                        y3="-3.357723"
                        z3="0.010422"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.094814"
                        y3="-3.831314"
                        z3="-1.218352"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.041824"
                        y3="-4.683307"
                        z3="0.351764"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.162818"
                        y3="4.126709"
                        z3="-0.449892"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.312157"
                        y3="3.303817"
                        z3="1.12199"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.44692"
                        y3="2.219075"
                        z3="-1.587007"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.410079"
                        y3="-0.558411"
                        z3="1.018238"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.450843"
                        y3="-1.817386"
                        z3="1.697406"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.855781"
                        y3="2.374173"
                        z3="1.74041"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.280146"
                        y3="2.106292"
                        z3="-1.291336"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.619838"
                        y3="-2.940812"
                        z3="-1.559712"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10,15H,2-5,8,11-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,4,3,5,7,12,11,15,14,9,8,13,16,1,2/CRV:6.3,7.3,9.3,10.3,14.3,16.1/rA:40OO1CCCCC3CCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s8;s6;;s7s11;s8;s9;s11s14;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
