<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297702</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.59829"
                        y3="2.43228"
                        z3="0.15317"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.03032"
                        y3="-1.64622"
                        z3="-1.82304"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.92091"
                        y3="0.51777"
                        z3="-0.83535"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.22928"
                        y3="0.29189"
                        z3="-0.84988"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.35676"
                        y3="1.25114"
                        z3="-0.4182"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8609"
                        y3="0.07594"
                        z3="0.27185"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1160"
                        y3="-0.57905"
                        z3="-1.31078"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.68741"
                        y3="0.10438"
                        z3="-0.88145"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.87366"
                        y3="-0.95348"
                        z3="-0.24962"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.12095"
                        y3="-1.22489"
                        z3="-0.23966"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.78516"
                        y3="-1.46457"
                        z3="0.87348"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.95195"
                        y3="-1.21291"
                        z3="1.28531"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.58301"
                        y3="3.25705"
                        z3="0.47941"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.7964"
                        y3="-2.4838"
                        z3="0.35363"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.36497"
                        y3="-2.54354"
                        z3="1.91034"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.02796"
                        y3="4.5773"
                        z3="0.89445"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.46712"
                        y3="0.98487"
                        z3="-1.67172"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.28362"
                        y3="-0.36004"
                        z3="1.11314"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.39237"
                        y3="0.95247"
                        z3="0.68977"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.0384"
                        y3="0.12974"
                        z3="-1.93717"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.19012"
                        y3="0.95621"
                        z3="-0.37574"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.33221"
                        y3="-1.8044"
                        z3="-0.71694"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.48262"
                        y3="-0.51306"
                        z3="-1.06152"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.17585"
                        y3="-1.43123"
                        z3="-0.50058"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.53239"
                        y3="-2.05678"
                        z3="-0.67802"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.1733"
                        y3="-1.92415"
                        z3="1.67488"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.31829"
                        y3="-0.61691"
                        z3="1.34579"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.89671"
                        y3="-0.9892"
                        z3="1.53836"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.54804"
                        y3="-0.38971"
                        z3="1.72419"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.21894"
                        y3="3.33367"
                        z3="-0.41773"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.12061"
                        y3="2.74912"
                        z3="1.29814"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.44945"
                        y3="-2.05209"
                        z3="-0.41313"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.29783"
                        y3="-3.35172"
                        z3="-0.0950"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.43679"
                        y3="-2.85528"
                        z3="1.16112"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.76293"
                        y3="-3.37339"
                        z3="1.52167"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.23835"
                        y3="-2.52721"
                        z3="2.99805"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.41514"
                        y3="-2.77812"
                        z3="1.70418"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.74405"
                        y3="4.44498"
                        z3="1.71929"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.58791"
                        y3="5.04038"
                        z3="0.06922"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.73905"
                        y3="5.28813"
                        z3="1.22446"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
               </bondArray>
               <formula concise="C14H24O2"/>
               <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/c1-4-7-9-11-13(15)12(10-8-5-2)14(11)16-6-3/h11H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,11,12,13,9,10,6,8,3,4,7,5,2,1/CRV:12.3,13.3,14.3,15.1/rA:40OO1CC3C3CC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s3s4;s4;s6;s8;s9;s10;s1;s11;s12;s13;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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-28046.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=000297702.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297702</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="40">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 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 3 3 3 4 4 4 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 13 7 5 6 7 17 5 7 8 9 18 19 10 20 21 11 22 23 12 24 25 14 26 27 15 28 29 16 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.3341 1.4772 1.1928 1.5311 1.5181 1.5825 1.1027 1.3667 1.4867 1.4705 1.5354 1.1096 1.107 1.5384 1.1128 1.1109 1.5341 1.1116 1.1063 1.5344 1.1061 1.1093 1.527 1.1081 1.1072 1.527 1.108 1.1071 1.5128 1.1023 1.1033 1.0958 1.0969 1.0955 1.0964 1.0952 1.0956 1.1003 1.0995 1.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">5 5 5 5 6 6 7 5 5 7 1 1 3 3 3 3 9 9 18 2 2 3 4 4 4 10 10 20 6 6 6 11 11 22 8 8 8 12 12 24 9 9 9 14 14 26 10 10 10 15 15 28 1 1 1 16 16 30 11 11 11 32 32 33 12 12 12 35 35 36 13 13 13 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">13 6 7 17 7 17 17 7 8 8 3 4 4 9 18 19 18 19 19 3 4 4 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">116.3663 117.219 82.3601 114.6509 115.0309 111.6991 112.9714 91.7777 136.8322 131.3893 133.7738 129.873 96.3447 110.846 110.1936 110.0083 109.7103 110.0251 105.9428 131.9727 138.5148 89.5125 112.3748 109.2819 109.9486 109.0603 110.1885 105.7635 111.5091 109.5564 110.207 110.0091 110.0503 105.3269 112.1375 109.3626 109.4868 109.9348 109.886 105.836 111.5075 109.8513 110.0809 109.576 109.7166 105.956 111.7291 109.4797 109.9073 109.8805 109.8798 105.7915 102.9961 108.688 107.247 113.3038 113.2636 110.7833 111.7108 111.4927 111.2552 107.2434 107.5167 107.3895 111.4632 111.2387 111.6414 107.4504 107.3108 107.5119 111.3188 111.55 111.4565 106.3705 107.9128 108.0025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">13 13 5 5 5 6 6 7 7 17 17 5 5 5 7 7 7 17 17 17 5 5 6 6 17 17 7 7 8 8 5 5 8 8 5 5 5 7 7 7 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">5 5 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">3 4 16 30 31 1 4 1 4 1 4 9 18 19 9 18 19 9 18 19 2 4 2 4 2 4 1 3 1 3 2 3 2 3 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-0.0755 -178.7553 171.4747 51.0325 -68.7844 66.2105 -114.8089 -179.5179 -0.5373 -67.6977 111.2828 164.6362 42.9965 -73.4521 70.3244 -51.3153 -167.764 -60.1716 178.1886 61.74 -179.5059 0.4909 -62.9745 117.0224 66.9027 -113.1005 179.608 0.5671 -0.7105 -179.7513 179.4511 -0.5454 -0.2585 179.745 -126.5744 112.2171 -3.4512 53.0013 -68.2071 176.1245 -177.0698 -55.0447 60.4009 -55.1469 66.8782 -177.6762 61.0284 -176.9464 -61.5009 71.2729 -166.5108 -50.9688 -167.3918 -45.1755 70.3665 -51.7158 70.5006 -173.9574 -179.7499 58.5714 -57.7347 58.4866 -63.1921 -179.4982 -57.1306 -178.8094 64.8845 -179.1414 -57.1854 58.6063 58.9685 -179.0755 -63.2838 -57.1272 64.8287 -179.3795 60.5448 -59.4349 -179.2902 -177.6171 62.4032 -57.4522 -61.6804 178.3399 58.4846 59.9273 179.8289 -60.0707 -61.7978 58.1038 178.2042 -177.8047 -57.903 62.1974 56.2882 -62.3588 176.8277 173.5116 54.8646 -65.9489 -59.2071 -177.8541 61.3324</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">229</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= 9412 LenP2D= 29812.</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= 1.19D-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 8 out of a maximum of 229</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">0.00262 0.00278 0.00304 0.00309 0.00370 0.00408 0.00415 0.00525 0.00598 0.00654 0.00994 0.01268 0.01576 0.02171 0.02650 0.03177 0.03402 0.03466 0.03522 0.03529 0.03674 0.04167 0.04752 0.04781 0.04823 0.04829 0.04893 0.05411 0.05473 0.05483 0.05490 0.05571 0.05573 0.05686 0.05813 0.05843 0.07304 0.08144 0.08239 0.08328 0.08351 0.08360 0.08436 0.08863 0.09607 0.11112 0.12122 0.12200 0.12225 0.12226 0.12295 0.12947 0.13462 0.15875 0.15989 0.15998 0.16000 0.16000 0.16002 0.16005 0.16019 0.16209 0.20732 0.21746 0.21892 0.21904 0.21927 0.21966 0.22433 0.22809 0.23528 0.24336 0.24835 0.25016 0.26493 0.28391 0.28754 0.28981 0.29052 0.29270 0.29704 0.29901 0.31026 0.31493 0.32277 0.32400 0.32457 0.32588 0.32658 0.32739 0.32816 0.32859 0.32905 0.32917 0.32935 0.33016 0.33028 0.33329 0.33420 0.33469 0.33672 0.33796 0.34046 0.34092 0.34103 0.34161 0.34183 0.34209 0.34548 0.35873 0.37303 0.47504 0.56115 0.84097</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.55357493D-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">0.00124844 0.00000130 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000087 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">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 R40 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 A71 A72 A73 A74 A75 A76 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 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="219">2.58042 2.82482 2.37358 2.92594 2.91481 3.01293 2.09581 2.62869 2.80300 2.83512 2.92456 2.09643 2.09917 2.93959 2.09613 2.09249 2.92043 2.09200 2.09829 2.91936 2.09531 2.09303 2.91771 2.09580 2.09770 2.91777 2.09471 2.09700 2.88065 2.09005 2.09063 2.09099 2.09016 2.08922 2.09045 2.08952 2.09144 2.08465 2.08450 2.08849 2.05453 2.08987 1.41024 1.99835 2.02482 1.92685 1.96422 1.57442 2.37269 2.33600 2.32480 2.25989 1.69843 1.94983 1.90559 1.92799 1.91239 1.90389 1.86204 2.30955 2.37304 1.60009 1.97091 1.90234 1.91321 1.89298 1.91712 1.86406 1.97071 1.90161 1.90713 1.91731 1.90641 1.85721 1.98144 1.89579 1.90091 1.90568 1.91169 1.86469 1.96678 1.90449 1.91009 1.91157 1.91185 1.85573 1.96440 1.90613 1.90688 1.91214 1.91456 1.85659 1.86650 1.89974 1.88621 1.95435 1.94933 1.90559 1.93677 1.93495 1.94703 1.87742 1.88211 1.88288 1.93409 1.94720 1.93780 1.88246 1.87812 1.88148 1.93143 1.93520 1.91832 1.89200 1.89171 1.89413 -0.03411 3.12251 2.90716 0.79262 -1.27494 1.15090 -2.00238 -3.12896 0.00094 -1.19741 1.93249 2.96202 0.84397 -1.19847 1.31721 -0.80085 -2.84328 -0.94369 -3.06174 1.17901 -3.11147 -0.00088 -1.03983 2.07075 1.20292 -1.96968 3.12955 -0.00100 -0.00023 -3.13078 3.10958 0.00097 -0.04340 3.13117 -2.20804 1.97011 -0.06441 0.94993 -1.15511 3.09356 -3.10793 -0.97261 1.04991 -0.99382 1.14151 -3.11917 1.03870 -3.10916 -1.08665 1.15618 -3.00353 -0.97871 -3.01663 -0.89316 1.13166 -0.98527 1.13820 -3.12016 -3.12432 1.03144 -0.99256 1.03236 -1.09507 -3.11907 -0.99856 -3.12598 1.13320 3.14157 -1.01390 1.01025 1.02363 -3.13185 -1.10770 -1.01270 1.11500 3.13915 1.05013 -1.03505 -3.13392 -3.10963 1.08837 -1.01050 -1.08064 3.11737 1.01849 1.04536 -3.13996 -1.04081 -1.07894 1.01893 3.11808 -3.11085 -1.01298 1.08617 1.02943 -1.07072 3.11825 3.10899 1.00884 -1.08538 -1.03082 -3.13097 1.05800</array>
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                     </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">0.000067 0.000007 0.006509 0.001249</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">-7.983721e-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="40">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 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 3 3 3 4 4 4 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 13 7 5 6 7 17 5 7 8 9 18 19 10 20 21 11 22 23 12 24 25 14 26 27 15 28 29 16 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.3655 1.4948 1.256 1.5483 1.5424 1.5944 1.1091 1.391 1.4833 1.5003 1.5476 1.1094 1.1108 1.5556 1.1092 1.1073 1.5454 1.107 1.1104 1.5449 1.1088 1.1076 1.544 1.109 1.1101 1.544 1.1085 1.1097 1.5244 1.106 1.1063 1.1065 1.1061 1.1056 1.1062 1.1057 1.1067 1.1032 1.1031 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">5 5 5 5 6 6 7 5 5 7 1 1 3 3 3 3 9 9 18 2 2 3 4 4 4 10 10 20 6 6 6 11 11 22 8 8 8 12 12 24 9 9 9 14 14 26 10 10 10 15 15 28 1 1 1 16 16 30 11 11 11 32 32 33 12 12 12 35 35 36 13 13 13 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">13 6 7 17 7 17 17 7 8 8 3 4 4 9 18 19 18 19 19 3 4 4 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">117.7158 119.741 80.8008 114.4972 116.0135 110.4002 112.5418 90.2077 135.9453 133.8431 133.2012 129.482 97.3131 111.717 109.1825 110.4658 109.572 109.0849 106.6873 132.3273 135.9651 91.6783 112.9247 108.9963 109.619 108.4596 109.8426 106.8027 112.9133 108.9543 109.2707 109.8537 109.2291 106.4101 113.5281 108.6207 108.9142 109.1875 109.532 106.8391 112.688 109.1195 109.4402 109.5251 109.5408 106.3256 112.5519 109.213 109.256 109.5573 109.6964 106.3749 106.9424 108.8473 108.0717 111.9759 111.6886 109.1821 110.9685 110.8646 111.5564 107.568 107.8368 107.881 110.8151 111.5661 111.0276 107.8569 107.6081 107.8008 110.663 110.879 109.9115 108.4035 108.3869 108.5256</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">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 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">13 13 5 5 5 6 6 7 7 17 17 5 5 5 7 7 7 17 17 17 5 5 6 6 17 17 7 7 8 8 5 5 8 8 5 5 5 7 7 7 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 1 1 1 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">5 5 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">3 4 16 30 31 1 4 1 4 1 4 9 18 19 9 18 19 9 18 19 2 4 2 4 2 4 1 3 1 3 2 3 2 3 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-1.9544 178.9065 166.5681 45.4138 -73.0489 65.9417 -114.7282 -179.2759 0.0541 -68.6067 110.7234 169.7114 48.3558 -68.6671 75.4704 -45.8852 -162.9081 -54.0695 -175.425 67.5521 -178.2738 -0.0504 -59.578 118.6454 68.9223 -112.8543 179.3099 -0.0575 -0.0134 -179.3807 178.1658 0.0554 -2.4867 179.4029 -126.5116 112.8788 -3.6906 54.4268 -66.1829 177.2477 -178.0713 -55.7262 60.1552 -56.9416 65.4035 -178.7151 59.5132 -178.1417 -62.2603 66.2443 -172.0898 -56.0759 -172.8404 -51.1745 64.8394 -56.4519 65.214 -178.7722 -179.0102 59.0973 -56.8693 59.1499 -62.7427 -178.7093 -57.2131 -179.1057 64.9277 -180.001 -58.0924 57.8828 58.6497 -179.4417 -63.4665 -58.0235 63.885 179.8603 60.1683 -59.3038 -179.5605 -178.1688 62.3591 -57.8975 -61.9159 178.612 58.3554 59.8946 -179.9064 -59.6341 -61.8188 58.3802 178.6526 -178.2386 -58.0396 62.2328 58.9822 -61.3477 178.6624 178.132 57.8021 -62.1878 -59.0614 -179.3913</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.59829"
                                 y3="2.432282"
                                 z3="0.153174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.030322"
                                 y3="-1.646218"
                                 z3="-1.823035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.920907"
                                 y3="0.517774"
                                 z3="-0.835345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.229284"
                                 y3="0.291894"
                                 z3="-0.849875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.356757"
                                 y3="1.251141"
                                 z3="-0.418199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.860902"
                                 y3="0.07594"
                                 z3="0.271851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.115996"
                                 y3="-0.579046"
                                 z3="-1.310775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.68741"
                                 y3="0.104384"
                                 z3="-0.881445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.873663"
                                 y3="-0.953481"
                                 z3="-0.249619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.120954"
                                 y3="-1.224885"
                                 z3="-0.239663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.785157"
                                 y3="-1.464569"
                                 z3="0.873479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.951945"
                                 y3="-1.212914"
                                 z3="1.285311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.583011"
                                 y3="3.257047"
                                 z3="0.479406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.796402"
                                 y3="-2.483803"
                                 z3="0.353628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.364967"
                                 y3="-2.543539"
                                 z3="1.910344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.027962"
                                 y3="4.577303"
                                 z3="0.894452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.467123"
                                 y3="0.984868"
                                 z3="-1.671723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.283615"
                                 y3="-0.360043"
                                 z3="1.113137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.392368"
                                 y3="0.952474"
                                 z3="0.689767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.038399"
                                 y3="0.129743"
                                 z3="-1.937165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.190117"
                                 y3="0.956205"
                                 z3="-0.375737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.332211"
                                 y3="-1.804399"
                                 z3="-0.716943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.482619"
                                 y3="-0.513058"
                                 z3="-1.061518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.17585"
                                 y3="-1.43123"
                                 z3="-0.500578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.532394"
                                 y3="-2.056782"
                                 z3="-0.678022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.173304"
                                 y3="-1.92415"
                                 z3="1.674884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.318286"
                                 y3="-0.616913"
                                 z3="1.345787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.896706"
                                 y3="-0.989203"
                                 z3="1.538359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.548042"
                                 y3="-0.389707"
                                 z3="1.72419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.218942"
                                 y3="3.333672"
                                 z3="-0.417725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.120605"
                                 y3="2.749116"
                                 z3="1.298139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.449452"
                                 y3="-2.052091"
                                 z3="-0.413131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.297832"
                                 y3="-3.351724"
                                 z3="-0.094998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.436791"
                                 y3="-2.855282"
                                 z3="1.16112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.762931"
                                 y3="-3.373386"
                                 z3="1.521667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.238347"
                                 y3="-2.527205"
                                 z3="2.998051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.415145"
                                 y3="-2.778116"
                                 z3="1.704175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.744052"
                                 y3="4.444982"
                                 z3="1.719292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.587908"
                                 y3="5.040385"
                                 z3="0.069223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.739045"
                                 y3="5.288134"
                                 z3="1.224459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                        </bondArray>
                        <formula concise="C14H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O2/c1-4-7-9-11-13(15)12(10-8-5-2)14(11)16-6-3/h11H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,11,12,13,9,10,6,8,3,4,7,5,2,1/CRV:12.3,13.3,14.3,15.1/rA:40OO1CC3C3CC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s3s4;s4;s6;s8;s9;s10;s1;s11;s12;s13;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.575447 0.000000 2.636374 2.539987 0.000000 2.446533 2.507972 2.162072 0.000000 1.334129 3.243159 1.531099 1.366676 0.000000 3.407940 3.271911 1.518121 3.294564 2.602936 0.000000 3.382876 1.192760 1.582471 1.486733 2.050425 2.615691 0.000000 3.294536 3.367086 3.632213 1.470472 2.638483 4.692339 2.695101 0.000000 4.866219 3.322666 2.514144 4.329600 3.914638 1.535358 3.194419 5.695947 0.000000 4.460160 3.551778 4.441659 2.500279 3.715288 5.174232 3.254867 1.538441 6.000766 0.000000 5.909221 4.626334 3.879909 5.585672 5.118492 2.537298 4.557863 6.887343 1.534073 6.999350 0.000000 4.484293 4.329375 4.742515 3.129062 3.963397 5.084461 3.896673 2.549526 6.030010 1.534358 6.754367 0.000000 1.477206 5.445063 3.057182 3.720690 2.390087 3.434462 4.290567 4.742030 4.848413 5.858680 5.718627 5.755515 0.000000 7.301423 5.306122 5.044064 6.742537 6.410973 3.895656 5.525395 8.014459 2.530359 8.038743 1.526990 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0.000000 5.959784 4.710734 4.163837 5.537873 5.188911 2.773312 4.641439 6.708035 2.176165 6.616052 1.108074 6.178697 5.914693 2.166420 6.571763 7.288763 4.751128 2.516528 3.139312 7.473328 7.279740 2.538231 3.094310 7.680213 6.173228 0.000000 5.906999 5.430243 4.193690 6.035097 5.334538 2.769859 5.169295 7.386515 2.178425 7.630568 1.107168 7.294870 5.450730 2.167545 7.941221 6.787743 4.449742 3.054396 2.569533 8.090493 7.862217 3.099915 2.550342 8.730551 7.287032 1.768660 0.000000 3.912950 3.929895 3.980502 2.791115 3.349433 4.105873 3.384778 2.770667 5.094562 2.171564 5.740349 1.107975 5.030012 6.959534 2.170282 5.907014 5.051428 3.269724 4.783970 3.825542 3.020147 4.861550 5.993598 3.089846 2.540899 5.157302 6.229110 0.000000 4.374100 5.192910 5.229364 3.530868 4.179296 5.619857 4.585390 2.788216 6.741814 2.176383 7.460217 1.107076 5.649239 8.711683 2.169600 6.144153 6.210762 4.870234 6.177374 3.732973 2.519778 6.522105 7.563437 2.535450 3.095368 6.894450 7.878701 1.766590 0.000000 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6.342495 6.402125 2.532725 3.111136 9.326607 9.712102 9.991536 8.810894 8.536468 8.857187 1.761140 0.000000 3.330466 7.607545 5.199250 5.756700 4.494043 5.415994 6.448435 6.560998 6.759235 7.711204 7.416265 7.476011 2.169047 8.810420 8.868396 1.096579 5.237945 5.675461 4.670901 7.132598 6.063378 7.524044 6.812248 8.501870 8.262538 7.625322 6.906176 6.815473 7.132091 2.597497 2.568585 8.874037 9.436794 9.401492 9.347411 8.946776 9.584372 1.776328 1.776726 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4392136 0.3251383 0.2258635</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-9.90728 -9.90244 -9.89521 -9.89359 -9.88926 -9.88347 -9.88026 -9.87898 -9.87888 -9.87086 -9.86846 -1.00824 -0.97036 -0.79969 -0.72735 -0.71942 -0.71150 -0.67471 -0.65292 -0.60470 -0.58849 -0.56693 -0.53546 -0.52990 -0.51336 -0.50740 -0.45407 -0.44929 -0.43934 -0.43157 -0.41844 -0.40116 -0.38835 -0.37892 -0.37470 -0.37215 -0.36362 -0.36055 -0.35665 -0.34727 -0.34516 -0.33760 -0.33492 -0.32063 -0.31394 -0.31159 -0.30506 -0.29984 -0.29709 -0.28672 -0.28463 -0.27391 -0.27214 -0.27125 -0.25996 -0.19585 -0.18245</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.05063 0.02602 0.03595 0.06358 0.08585 0.09356 0.09675 0.09855 0.10867 0.11224 0.11773 0.12395 0.13638 0.14017 0.14330 0.14572 0.15161 0.15320 0.16038 0.16760 0.16808 0.17103 0.17491 0.18104 0.18338 0.18810 0.19051 0.19457 0.20095 0.20475 0.21182 0.21445 0.21961 0.22292 0.22735 0.23191 0.24145 0.24793 0.25126 0.25679 0.26404 0.26649 0.27495 0.27912 0.28254 0.28580 0.29622 0.29871 0.30412 0.31282 0.31778 0.32333 0.33253 0.33385 0.34230 0.35885 0.36326 0.37230 0.37900 0.39435 0.40155 0.41807 0.42246 0.43348 0.43917 0.44401 0.45986 0.46437 0.47747 0.49350 0.49745 0.50722 0.52226 0.52590 0.53796 0.56513 0.57039 0.58129 0.58574 0.62083 0.64668 0.66654 0.69225 0.72001 0.74045 0.80441 0.81923 0.82955 0.85501 0.86657 0.88329 0.88741 0.89899 0.92078 0.94761 0.95934 0.96382 0.97226 0.98613 0.99762 1.01886 1.03626 1.04958 1.05204 1.05892 1.06917 1.07510 1.07895 1.08692 1.09727 1.10575 1.12275 1.12368 1.13774 1.15135 1.17468 1.18462 1.21353 1.22315 1.22867 1.24759 1.27557 1.27849 1.31253 1.35451 1.40188 1.43145 1.49725 1.70454 1.76451 22.39384 22.48579 22.52302 22.53495 22.56160 22.60840 22.62418 22.63186 22.65193 22.67856 22.68168 22.69327 22.70177 22.80020 41.53218 41.56221</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <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="cc:occupation"
                            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="cc:eigenvalues" size="208">-18.81512 -18.74284 -9.97196 -9.96836 -9.96775 -9.90728 -9.90244 -9.89521 -9.89359 -9.88926 -9.88347 -9.88026 -9.87898 -9.87888 -9.87086 -9.86846 -1.00824 -0.97036 -0.79969 -0.72735 -0.71942 -0.71150 -0.67471 -0.65292 -0.60470 -0.58849 -0.56693 -0.53546 -0.52990 -0.51336 -0.50740 -0.45407 -0.44929 -0.43934 -0.43157 -0.41844 -0.40116 -0.38835 -0.37892 -0.37470 -0.37215 -0.36362 -0.36055 -0.35665 -0.34727 -0.34516 -0.33760 -0.33492 -0.32063 -0.31394 -0.31159 -0.30506 -0.29984 -0.29709 -0.28672 -0.28463 -0.27391 -0.27214 -0.27125 -0.25996 -0.19585 -0.18245 -0.05063 0.02602 0.03595 0.06358 0.08585 0.09356 0.09675 0.09855 0.10867 0.11224 0.11773 0.12395 0.13638 0.14017 0.14330 0.14572 0.15161 0.15320 0.16038 0.16760 0.16808 0.17103 0.17491 0.18104 0.18338 0.18810 0.19051 0.19457 0.20095 0.20475 0.21182 0.21445 0.21961 0.22292 0.22735 0.23191 0.24145 0.24793 0.25126 0.25679 0.26404 0.26649 0.27495 0.27912 0.28254 0.28580 0.29622 0.29871 0.30412 0.31282 0.31778 0.32333 0.33253 0.33385 0.34230 0.35885 0.36326 0.37230 0.37900 0.39435 0.40155 0.41807 0.42246 0.43348 0.43917 0.44401 0.45986 0.46437 0.47747 0.49350 0.49745 0.50722 0.52226 0.52590 0.53796 0.56513 0.57039 0.58129 0.58574 0.62083 0.64668 0.66654 0.69225 0.72001 0.74045 0.80441 0.81923 0.82955 0.85501 0.86657 0.88329 0.88741 0.89899 0.92078 0.94761 0.95934 0.96382 0.97226 0.98613 0.99762 1.01886 1.03626 1.04958 1.05204 1.05892 1.06917 1.07510 1.07895 1.08692 1.09727 1.10575 1.12275 1.12368 1.13774 1.15135 1.17468 1.18462 1.21353 1.22315 1.22867 1.24759 1.27557 1.27849 1.31253 1.35451 1.40188 1.43145 1.49725 1.70454 1.76451 22.39384 22.48579 22.52302 22.53495 22.56160 22.60840 22.62418 22.63186 22.65193 22.67856 22.68168 22.69327 22.70177 22.80020 41.53218 41.56221</array>
                     <matrix cols="208"
                             dataType="xsd:double"
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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">1.13228 0.85937 0.94972 0.87031 1.15134 1.06648 1.23734 0.30499 0.21124 0.39575 1.13242 0.85924 0.97488 0.81854 1.31781 1.08794 1.01452 0.41395 0.21382 0.31430 1.17431 0.81393 0.72571 0.61409 0.88605 0.85455 0.89415 0.05843 0.15839 0.17503 1.17435 0.81382 0.74706 0.43657 0.91523 0.86796 0.82538 -0.05387 -0.05531 0.21995 1.17446 0.81368 0.77547 0.33806 0.95588 0.79927 0.77689 0.08373 0.01619 0.12137 1.17428 0.81415 0.72481 0.62780 0.89110 0.89877 0.88079 0.11205 0.14371 0.13764 1.17457 0.81368 0.78286 0.36923 0.91737 0.84750 0.72805 0.14456 0.10083 0.14125 1.17422 0.81418 0.72227 0.65915 0.87761 0.89881 0.92035 0.12215 0.16248 0.18999 1.17427 0.81421 0.72269 0.62220 0.88569 0.89704 0.88315 0.10217 0.14617 0.11723 1.17429 0.81424 0.72517 0.62163 0.91801 0.87431 0.86766 0.18336 0.11540 0.06485 1.17429 0.81427 0.72459 0.60032 0.88512 0.89296 0.88276 0.10987 0.12500 0.15028 1.17429 0.81428 0.72572 0.59429 0.91522 0.88028 0.86589 0.19767 0.10536 0.08436 1.17442 0.81413 0.75305 0.60554 0.78085 0.84753 0.95805 0.07834 0.04449 0.16631 1.17423 0.81434 0.72644 0.67420 0.90223 0.90176 0.91525 0.19503 0.19194 0.21484 1.17423 0.81435 0.72663 0.67467 0.91862 0.88551 0.91545 0.22330 0.15436 0.21448 1.17419 0.81432 0.72573 0.68731 0.91994 0.87979 0.93426 0.19900 0.13783 0.22023 0.51521 0.23880 0.51222 0.27875 0.51749 0.28606 0.50827 0.27123 0.51009 0.27075 0.50934 0.24383 0.51516 0.29998 0.51564 0.28896 0.51195 0.25995 0.51486 0.28577 0.51554 0.29548 0.51449 0.27726 0.51517 0.29252 0.51694 0.26289 0.51694 0.25985 0.51524 0.27200 0.51412 0.26531 0.51580 0.26734 0.51426 0.26803 0.51589 0.26870 0.51504 0.27474 0.50863 0.25328 0.50947 0.25440 0.51065 0.27479</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1760 4.2180 2.0377</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8297</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.6817 -94.9428 -102.9419</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.8022 0.9641 -3.4069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.5071 3.2460 -4.7531 4.8022 0.9641 -3.4069</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-31.1245 56.2227 -8.9160 5.8666 4.6643 -11.4884 -5.6651 16.1498 10.6586 -2.0091</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3855.0768 -2494.9273 -763.4773 112.2745 54.0110 115.7375 29.4144 48.4152 -10.3683 -1098.5000 -763.3450 -581.4786 7.5767 26.1957 26.4142</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="-0.627523"
                                 y3="2.429266"
                                 z3="0.151734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.034965"
                                 y3="-1.758873"
                                 z3="-1.793926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.914334"
                                 y3="0.458143"
                                 z3="-0.793769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.283718"
                                 y3="0.244543"
                                 z3="-0.853987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.384594"
                                 y3="1.210787"
                                 z3="-0.414726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.881322"
                                 y3="-0.005479"
                                 z3="0.314897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.155713"
                                 y3="-0.617709"
                                 z3="-1.283232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.776591"
                                 y3="0.104627"
                                 z3="-0.904921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.97534"
                                 y3="-0.950368"
                                 z3="-0.237739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.285513"
                                 y3="-1.205277"
                                 z3="-0.237894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.931994"
                                 y3="-1.469807"
                                 z3="0.85923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.046295"
                                 y3="-1.25379"
                                 z3="1.287559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.55093"
                                 y3="3.257144"
                                 z3="0.55221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.035854"
                                 y3="-2.392405"
                                 z3="0.298695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.559579"
                                 y3="-2.562517"
                                 z3="1.926124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.032233"
                                 y3="4.663512"
                                 z3="0.829355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.478652"
                                 y3="0.90967"
                                 z3="-1.635002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.30509"
                                 y3="-0.526983"
                                 z3="1.106553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.366868"
                                 y3="0.869285"
                                 z3="0.797576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.1037"
                                 y3="0.10909"
                                 z3="-1.964808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.248907"
                                 y3="0.981171"
                                 z3="-0.420466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.489002"
                                 y3="-1.804214"
                                 z3="-0.747599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.563752"
                                 y3="-0.41588"
                                 z3="-1.012992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.370993"
                                 y3="-1.306876"
                                 z3="-0.439954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.787375"
                                 y3="-2.069914"
                                 z3="-0.718521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.344455"
                                 y3="-2.01721"
                                 z3="1.624171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.397974"
                                 y3="-0.608144"
                                 z3="1.381361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.962302"
                                 y3="-1.142122"
                                 z3="1.490538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.544975"
                                 y3="-0.384482"
                                 z3="1.764024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.292426"
                                 y3="3.243703"
                                 z3="-0.26831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.999522"
                                 y3="2.801518"
                                 z3="1.455042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.65832"
                                 y3="-1.85883"
                                 z3="-0.4444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.595099"
                                 y3="-3.272699"
                                 z3="-0.20548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.704144"
                                 y3="-2.759114"
                                 z3="1.099444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.050721"
                                 y3="-3.440619"
                                 z3="1.485991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.381813"
                                 y3="-2.579312"
                                 z3="3.017338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.646492"
                                 y3="-2.686563"
                                 z3="1.75844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.729151"
                                 y3="4.647353"
                                 z3="1.627464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.421539"
                                 y3="5.100687"
                                 z3="-0.076033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.864248"
                                 y3="5.314292"
                                 z3="1.15441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O2/c1-4-7-9-11-13(15)12(10-8-5-2)14(11)16-6-3/h11H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,11,12,13,9,10,6,8,3,4,7,5,2,1/CRV:12.3,13.3,14.3,15.1/rA:40OO1CC3C3CC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s3s4;s4;s6;s8;s9;s10;s1;s11;s12;s13;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.655880 0.000000 2.675186 2.610871 0.000000 2.493006 2.540973 2.209227 0.000000 1.365497 3.292919 1.548341 1.391043 0.000000 3.499844 3.345696 1.542450 3.383235 2.673206 0.000000 3.400851 1.256043 1.594376 1.483282 2.037176 2.660517 0.000000 3.337508 3.432124 3.709482 1.500280 2.680584 4.816247 2.744793 0.000000 4.955223 3.483868 2.557502 4.466223 3.998884 1.547610 3.317712 5.885818 0.000000 4.519582 3.646062 4.551338 2.547299 3.779413 5.333036 3.351659 1.555562 6.266041 0.000000 6.040903 4.781168 3.944068 5.751327 5.238462 2.577947 4.693140 7.113100 1.545427 7.305208 0.000000 4.550325 4.338060 4.790535 3.152443 4.007064 5.175496 3.920335 2.593261 6.219219 1.544857 6.994758 0.000000 1.494829 5.568488 3.127000 3.797247 2.449030 3.531426 4.345421 4.809781 4.919852 5.937656 5.819787 5.816295 0.000000 7.439351 5.522105 5.128941 6.944002 6.547765 3.955851 5.710027 8.289642 2.571566 8.422729 1.543986 8.221644 7.217772 0.000000 6.055024 5.187246 6.044676 4.559402 5.458748 6.223978 5.066414 3.967562 7.070114 2.569083 7.645649 1.544018 7.256196 8.749797 0.000000 2.426171 6.937806 4.593230 4.908427 3.693615 5.048096 5.691190 5.628556 6.427769 6.825623 7.268193 6.685936 1.524377 8.666244 8.143679 0.000000 3.152391 3.072038 1.109055 2.946705 2.247539 2.191289 2.264460 4.391834 2.766253 5.396497 4.231074 5.804917 3.339940 5.224612 7.079653 4.717681 0.000000 3.658698 3.424336 2.175865 3.337797 2.861671 1.109382 2.802364 4.594026 2.185432 4.831279 2.801913 4.415378 3.898162 4.248652 5.336675 5.351470 3.100035 0.000000 3.437590 4.403624 2.193461 4.055211 3.026028 1.110831 3.592259 5.471596 2.180195 6.109453 2.815097 5.835226 3.009935 4.243936 6.940725 4.455074 2.589980 1.781124 0.000000 3.999302 3.596612 4.199734 2.136494 3.318136 5.482757 3.111818 1.109225 6.407804 2.177808 7.743972 3.526843 5.440767 8.810974 4.741799 6.195497 4.663438 5.410663 6.175417 0.000000 3.048941 4.441132 4.212539 2.143019 2.873507 5.275745 3.587288 1.107298 6.519623 2.194363 7.694820 2.820187 4.534855 8.974156 4.261541 5.087982 4.881601 5.034401 5.747440 1.779495 0.000000 5.333280 2.732630 2.756804 4.294431 4.178348 2.175688 2.947747 5.603114 1.107039 5.827825 2.185395 5.923203 5.573417 2.815521 6.656512 7.096053 3.028772 2.543786 3.090320 6.034952 6.386625 0.000000 5.197905 3.919726 2.798462 4.894834 4.312007 2.182266 3.734726 6.362590 1.110370 6.938036 2.179811 7.048924 5.001806 2.791820 7.999268 6.454927 2.547866 3.099414 2.522367 6.755476 6.979624 1.775666 0.000000 5.321882 4.564940 5.583473 3.479884 4.714938 6.430776 4.353695 2.179599 7.357758 1.108791 8.405595 2.177601 6.785278 9.498040 2.798813 7.526293 6.368639 5.934462 7.187902 2.436426 2.548454 6.884876 8.005150 0.000000 5.066056 2.971363 4.483234 2.763340 4.077823 5.208317 3.058339 2.182542 5.890112 1.107584 6.928156 2.181159 6.413781 7.895672 2.798769 7.462247 5.283639 4.739177 6.124023 2.530089 3.100157 5.283142 6.569577 1.779796 0.000000 6.141321 4.813586 4.228392 5.716360 5.336935 2.811053 4.760543 6.954545 2.177409 6.934191 1.109048 6.444982 6.063967 2.181396 6.932115 7.498973 4.761308 2.578317 3.157655 7.679884 7.526171 2.530308 3.093053 8.018312 6.564321 0.000000 5.999454 5.572932 4.243101 6.164858 5.422858 2.798944 5.276003 7.563697 2.182313 7.874930 1.110054 7.472803 5.516130 2.182348 8.212125 6.866932 4.463703 3.106129 2.578564 8.245385 8.015440 3.099552 2.542797 8.983329 7.627287 1.776042 0.000000 4.040896 3.857812 4.006738 2.807154 3.413997 4.177024 3.351503 2.820581 5.234885 2.177695 5.937057 1.108473 5.152702 7.208182 2.181411 6.174198 5.081242 3.346892 4.823656 3.848083 3.132996 5.026104 6.110021 3.091236 2.534065 5.380084 6.383585 0.000000 4.362131 5.183447 5.209392 3.516096 4.156903 5.629237 4.563689 2.820090 6.844106 2.179151 7.609313 1.109683 5.613053 8.933620 2.184107 6.257177 6.202019 4.896499 6.120117 3.787152 2.593195 6.688255 7.631959 2.527971 3.094781 7.081638 7.955306 1.775857 0.000000 2.127428 5.395854 2.859791 3.996811 2.639429 3.353224 4.247079 5.178415 4.519222 6.383720 5.518681 6.439928 1.106007 6.789732 7.878432 2.192900 2.711132 4.013537 2.815742 5.659491 5.076013 5.209892 4.371043 7.267156 6.714313 5.955629 5.215608 5.737793 6.379229 0.000000 2.117654 5.694131 3.248972 4.133149 2.818198 3.155430 4.530324 5.205927 4.565744 6.105896 5.215228 5.730812 1.106316 6.678770 7.055508 2.189555 3.654727 3.360615 2.456710 5.981720 4.988020 5.318172 4.797720 7.022275 6.541851 5.361666 4.814634 4.932135 5.558644 1.803126 0.000000 7.632493 5.851898 5.291108 7.265248 6.777923 4.275179 6.003915 8.672656 2.840139 8.970057 2.197951 8.895846 7.297387 1.106506 9.543806 8.707252 5.152839 4.809354 4.451828 9.108092 9.349057 3.184257 2.606265 10.044491 8.452778 3.107739 2.546780 7.895032 9.578699 6.717728 6.857924 0.000000 7.740528 5.123703 5.273832 6.881282 6.703937 4.279031 5.548039 8.138634 2.831587 8.147351 2.196300 8.043386 7.718047 1.106063 8.458538 9.212713 5.408141 4.481579 4.809071 8.590881 8.925809 2.624116 3.142796 9.182061 7.497387 2.547152 3.107535 7.100376 8.858981 7.305826 7.251319 1.785091 0.000000 8.240596 6.504571 6.072666 7.852901 7.424658 4.776189 6.678374 9.172859 3.536381 9.220456 2.204660 8.880966 7.940430 1.105569 9.302613 9.345527 6.228318 4.932964 4.939009 9.756759 9.821251 3.828908 3.812401 10.295005 8.711250 2.528614 2.532237 7.844871 9.572185 7.574154 7.292499 1.787754 1.787897 0.000000 6.489042 4.762447 6.009934 4.709374 5.688280 6.123454 4.900865 4.284900 6.744332 2.832606 7.282530 2.195817 7.661844 8.240214 1.106217 8.695556 7.012904 5.254173 6.956971 4.950883 4.819344 6.193163 7.690592 3.163106 2.609225 6.553126 7.969750 2.543179 3.108305 8.162148 7.441082 9.059573 7.832486 8.789853 0.000000 6.394032 5.918004 6.496734 5.230995 5.926823 6.452007 5.722806 4.791027 7.325461 3.534654 7.705855 2.204930 7.457046 8.847772 1.105726 8.300691 7.579009 5.461704 7.061691 5.668036 4.951081 7.017264 8.316541 3.814504 3.817000 6.891991 8.190665 2.532122 2.532725 8.157910 7.112678 9.707045 8.631249 9.287909 1.787875 0.000000 6.701143 5.894582 6.879370 5.169565 6.170556 7.203081 5.805086 4.287279 8.067926 2.834047 8.710884 2.198908 7.987229 9.796183 1.106745 8.762263 7.871831 6.364752 7.921775 4.904942 4.489226 7.614068 8.957953 2.610053 3.157833 8.020055 9.287861 3.108367 2.552048 8.634033 7.879629 10.570089 9.466126 10.371846 1.785865 1.787663 0.000000 2.666087 7.295720 5.110077 5.084278 4.012387 5.494201 6.043332 5.589396 6.966829 6.653407 7.728913 6.348873 2.174272 9.195603 7.751306 1.103152 5.430318 5.584194 4.954578 6.256096 4.897354 7.590793 7.144043 7.279429 7.406862 7.810933 7.346307 5.920932 5.767745 3.106600 2.534786 9.350017 9.717744 9.824552 8.415758 7.822598 8.315590 0.000000 2.689014 7.081960 4.883944 4.993065 3.904792 5.615062 5.850474 5.585154 6.941196 6.927750 7.937213 7.009144 2.176932 9.277391 8.519426 1.103068 4.858573 6.004200 5.142292 5.973064 5.008298 7.523291 6.869712 7.535748 7.578093 8.230301 7.611994 6.618214 6.574857 2.534371 3.106409 9.248527 9.762019 10.034052 9.072288 8.792869 9.047473 1.789424 0.000000 3.399135 7.715629 5.232599 5.860868 4.567335 5.480802 6.493925 6.681105 6.755794 7.852631 7.451322 7.645246 2.166257 8.804983 9.066969 1.105181 5.249667 5.858082 4.705666 7.250397 6.178528 7.545236 6.694761 8.590089 8.448001 7.753904 6.900288 7.056037 7.231107 2.548491 2.534307 8.774565 9.460707 9.413155 9.596113 9.154699 9.733797 1.790952 1.792446 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4343134 0.3044040 0.2139058</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="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= 9318 LenP2D= 29423.</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= 1.31D-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">-696.898798248824</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.931722972880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032924724055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.194494557022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262771584142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.240464399470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.954030157551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.248407568469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.007943168999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.342541198412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094133629943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.344262292768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001721094356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.344650419387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000388126619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.344704484224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054064837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.344853119615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148635391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.344852548089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000571527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.344853440963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000892874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.344853471027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.344853516723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.344853519666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.344853519768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.344853519790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-697.344853520</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.945512673128e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.874277186680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.356937277980e+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=240953194.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150918 IEndB=      150918 NGot=   402653184 MDV=   166264551</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264551 LenY=   166220846</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">4.62692032e-01 1.65947235e+00 8.01692514e-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">-0.006458754 0.009946223 0.004797285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007892636 -0.088631445 -0.041193961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004788646 0.005626282 0.001981497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006757124 -0.017166115 -0.006227169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004951169 -0.012723338 -0.011308866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005136134 0.000001550 0.002497557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009538667 0.091738389 0.038090861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016941904 0.007903672 -0.006392407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001563736 -0.003810463 0.001551096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001914242 -0.003163754 -0.001674514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000526564 -0.000373046 0.000447027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001603205 0.001013104 0.000208000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006518056 0.003536040 0.003558368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003699193 -0.003729262 0.002561300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000830876 -0.001725638 0.004529502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001276027 0.009824930 0.003504897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003397425 0.000678696 -0.002627897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001100279 -0.000938139 -0.001022945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003528176 0.000611118 0.001417350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000584631 -0.000580299 0.001158561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000419144 -0.001890758 -0.000225885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000770713 0.002130185 0.002432950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001896908 0.002224599 -0.000479803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002122360 0.000369567 0.001140684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000239126 0.001092265 0.000663108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001338474 -0.000144988 -0.000215263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000578006 0.001859636 0.000108505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000804779 -0.000299213 -0.000410987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001527396 0.001191972 -0.000407747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002995989 0.001307692 0.000103439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003506254 0.002753572 0.000997693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003565609 0.003596613 -0.004676340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003659896 -0.004257735 -0.002375070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004666006 -0.002763406 0.004675427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003884575 -0.004230876 -0.002898024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000477252 -0.000565490 0.007338155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006886712 -0.000775153 -0.001826188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000339736 -0.002787913 0.002606806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324823 -0.000307004 -0.003911964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004482286 0.003457930 0.001504963</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.091738389</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013431149</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357832555833</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357841940177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009384344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357841892871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357841963280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357841967504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357841968150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357841968226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357841968221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357841968229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-697.357841968</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.937314390303e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.834252739588e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.337440610954e+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=240953194.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150918 IEndB=      150918 NGot=   402653184 MDV=   166264551</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264551 LenY=   166220846</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"/>
                  </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>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.937314390303D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2211.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T12:30:18.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.178816 -0.147416 -0.354638 0.108840 0.144990 -0.405086 -0.019894 -0.541201 -0.364835 -0.358922 -0.359455 -0.357360 -0.222712 -0.710242 -0.701576 -0.692586 0.245985 0.209023 0.196451 0.220502 0.219161 0.246837 0.184861 0.195408 0.228099 0.199363 0.188986 0.208254 0.192312 0.220162 0.223206 0.212761 0.220568 0.216859 0.217711 0.215408 0.210218 0.238089 0.236132 0.214555</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <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="cc:occupation"
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                                rows="208">1.13233 0.85936 0.95036 0.88142 1.14943 1.05365 1.22886 0.31918 0.22714 0.39917 1.13253 0.85916 0.97833 0.84897 1.31930 1.04800 1.00255 0.43873 0.23614 0.33632 1.17436 0.81397 0.72552 0.62263 0.87857 0.84281 0.88960 0.04127 0.15754 0.17868 1.17441 0.81387 0.74883 0.45328 0.90954 0.85805 0.81259 -0.07180 -0.05189 0.22229 1.17457 0.81368 0.77633 0.39465 0.94156 0.77979 0.76594 0.07344 0.01680 0.12660 1.17431 0.81417 0.72447 0.63808 0.88231 0.89764 0.87538 0.10071 0.14451 0.14091 1.17468 0.81370 0.78330 0.41059 0.90104 0.83101 0.71237 0.14588 0.09125 0.15467 1.17425 0.81419 0.72241 0.66669 0.85867 0.90014 0.92154 0.11985 0.16840 0.18311 1.17429 0.81423 0.72310 0.62426 0.87559 0.90029 0.88077 0.08920 0.15563 0.12132 1.17432 0.81426 0.72516 0.62498 0.91108 0.87331 0.86466 0.17185 0.12186 0.06825 1.17431 0.81428 0.72412 0.60900 0.87595 0.89355 0.87949 0.09897 0.13436 0.15216 1.17431 0.81429 0.72508 0.60335 0.91233 0.87728 0.86085 0.19335 0.10742 0.08621 1.17445 0.81416 0.75106 0.60834 0.77629 0.84563 0.95107 0.09134 0.04620 0.16549 1.17426 0.81436 0.72499 0.68532 0.89120 0.89985 0.90850 0.18623 0.19980 0.21181 1.17426 0.81437 0.72512 0.68595 0.90985 0.88058 0.90873 0.21729 0.16010 0.21317 1.17421 0.81435 0.72529 0.69069 0.92192 0.86459 0.93609 0.19702 0.12505 0.22658 0.51168 0.25260 0.51177 0.27897 0.51487 0.29382 0.50897 0.26814 0.51101 0.26709 0.51081 0.24224 0.51355 0.30891 0.51432 0.29376 0.51197 0.26258 0.51413 0.28669 0.51428 0.30031 0.51404 0.27707 0.51404 0.29668 0.51557 0.26579 0.51526 0.26391 0.51100 0.28056 0.51042 0.27163 0.51142 0.27458 0.51036 0.27397 0.51147 0.27613 0.51078 0.28350 0.50785 0.25610 0.50801 0.25769 0.50671 0.27971</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">-0.200902 -0.200038 -0.324950 0.130825 0.136626 -0.392485 -0.018491 -0.529242 -0.358678 -0.349715 -0.356213 -0.354469 -0.224033 -0.696321 -0.689421 -0.675798 0.235728 0.209261 0.191317 0.222892 0.221903 0.246956 0.177538 0.191921 0.225449 0.199172 0.185409 0.208892 0.189274 0.218642 0.220834 0.208438 0.217948 0.213992 0.215675 0.212404 0.205723 0.236050 0.234305 0.213582</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">4.87925178e-01 1.79640818e+00 8.90317625e-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">1.2402 4.5660 2.2630</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2448</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.6922 -95.3915 -103.2422</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.8215 1.2499 -3.5846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4164 2.7171 -5.1335 4.8215 1.2499 -3.5846</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-29.1763 64.2535 -8.9112 9.9942 5.5089 -11.6923 -4.7709 18.3634 13.8651 -1.4258</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4168.8020 -2512.8130 -759.5129 93.1597 65.0821 106.3610 26.2524 52.5030 -15.8864 -1156.5806 -818.1351 -584.6152 3.8324 29.2073 21.8786</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">-697.357842</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.611E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.074E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.7965547,2.0201083,-3.816663,3.5846779,0.9292897,-2.6650421</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H24O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4879252 1.7964082 0.8903176</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="-0.62752261"
                        y3="2.42926551"
                        z3="0.15173402">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007314 -0.000001533 -0.000012728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002170 -0.000056010 -0.000038500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000012026 0.000054857 -0.000000768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007738 0.000002981 0.000003674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000097 -0.000020495 0.000003271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007011 -0.000023729 0.000006864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015284 0.000040857 0.000021497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025019 0.000000109 -0.000001420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012413 -0.000000804 0.000001951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002416 0.000001983 0.000006289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001365 0.000003174 0.000002114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003217 -0.000002428 0.000004508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004248 0.000006463 0.000013658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001584 -0.000004036 -0.000004144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002976 0.000001115 0.000004825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016691 0.000001821 -0.000006054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004724 0.000003311 0.000002877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003527 0.000002345 -0.000000701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005174 0.000005364 -0.000005699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007417 -0.000005898 0.000007307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001866 0.000004338 -0.000000483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004319 0.000003396 -0.000003427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000698 0.000000772 -0.000002027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000567 0.000001713 -0.000000571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002386 -0.000000803 -0.000000449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001312 -0.000002147 -0.000000975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002360 -0.000001223 -0.000001846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000268 0.000000730 -0.000002849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003003 -0.000001438 0.000001697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003839 -0.000002128 0.000001182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006202 -0.000000887 0.000003660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000804 0.000002023 -0.000005004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001712 -0.000000066 -0.000004534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001290 0.000000997 -0.000001520</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004240 -0.000004466 0.000003518</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000008706 -0.000008178 0.000002969</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-0.03496542"
                        y3="-1.75887303"
                        z3="-1.79392633"/>
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                        x3="0.91433418"
                        y3="0.45814332"
                        z3="-0.79376939"/>
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                        x3="-1.28371803"
                        y3="0.24454285"
                        z3="-0.85398651"/>
                  <atom elementType="C"
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                        x3="-0.38459432"
                        y3="1.21078663"
                        z3="-0.41472592"/>
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                        x3="1.88132194"
                        y3="-0.0054792"
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                        y3="-0.61770947"
                        z3="-1.28323193"/>
                  <atom elementType="C"
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                        x3="-2.77659102"
                        y3="0.10462675"
                        z3="-0.90492111"/>
                  <atom elementType="C"
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                        x3="2.97534028"
                        y3="-0.95036773"
                        z3="-0.23773949"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.28551315"
                        y3="-1.20527661"
                        z3="-0.23789379"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.93199428"
                        y3="-1.46980699"
                        z3="0.85922966"/>
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                        id="a12"
                        x3="-3.04629474"
                        y3="-1.25379039"
                        z3="1.28755853"/>
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                        id="a13"
                        x3="0.5509296"
                        y3="3.25714406"
                        z3="0.55221035"/>
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                        id="a14"
                        x3="5.03585442"
                        y3="-2.39240542"
                        z3="0.29869503"/>
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                        id="a15"
                        x3="-3.55957929"
                        y3="-2.56251711"
                        z3="1.92612432"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.03223304"
                        y3="4.6635115"
                        z3="0.82935543"/>
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                        id="a17"
                        x3="1.47865212"
                        y3="0.9096699"
                        z3="-1.63500214"/>
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                        id="a18"
                        x3="1.30508962"
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                        y3="-1.80421406"
                        z3="-0.74759878"/>
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                        x3="3.56375151"
                        y3="-0.41588017"
                        z3="-1.01299174"/>
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                        id="a24"
                        x3="-4.37099332"
                        y3="-1.30687629"
                        z3="-0.43995441"/>
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                        y3="-2.06991425"
                        z3="-0.71852088"/>
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                        x3="3.34445487"
                        y3="-2.01721034"
                        z3="1.62417112"/>
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                        x3="4.39797374"
                        y3="-0.60814439"
                        z3="1.38136062"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.96230155"
                        y3="-1.14212249"
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                        id="a29"
                        x3="-3.54497471"
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                        x3="1.29242648"
                        y3="3.24370304"
                        z3="-0.26830979"/>
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                        x3="0.99952176"
                        y3="2.80151833"
                        z3="1.4550424"/>
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                        x3="5.65831996"
                        y3="-1.8588298"
                        z3="-0.44439977"/>
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                        x3="4.59509889"
                        y3="-3.27269938"
                        z3="-0.20547972"/>
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                        id="a34"
                        x3="5.70414362"
                        y3="-2.75911364"
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                        id="a35"
                        x3="-3.05072096"
                        y3="-3.44061851"
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                        x3="-4.64649163"
                        y3="-2.68656316"
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                        x3="-0.72915058"
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                        x3="-0.42153897"
                        y3="5.10068664"
                        z3="-0.07603255"/>
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                        id="a40"
                        x3="0.86424832"
                        y3="5.31429219"
                        z3="1.15440967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24O2/c1-4-7-9-11-13(15)12(10-8-5-2)14(11)16-6-3/h11H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,11,12,13,9,10,6,8,3,4,7,5,2,1/CRV:12.3,13.3,14.3,15.1/rA:40OO1CC3C3CC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s3s4;s4;s6;s8;s9;s10;s1;s11;s12;s13;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297702</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="-0.62752"
                        y3="2.42927"
                        z3="0.15173"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.03497"
                        y3="-1.75887"
                        z3="-1.79393"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.91433"
                        y3="0.45814"
                        z3="-0.79377"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.28372"
                        y3="0.24454"
                        z3="-0.85399"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.38459"
                        y3="1.21079"
                        z3="-0.41473"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.88132"
                        y3="-0.00548"
                        z3="0.3149"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.15571"
                        y3="-0.61771"
                        z3="-1.28323"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.77659"
                        y3="0.10463"
                        z3="-0.90492"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.97534"
                        y3="-0.95037"
                        z3="-0.23774"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.28551"
                        y3="-1.20528"
                        z3="-0.23789"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.93199"
                        y3="-1.46981"
                        z3="0.85923"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.0463"
                        y3="-1.25379"
                        z3="1.28756"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.55093"
                        y3="3.25714"
                        z3="0.55221"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.03585"
                        y3="-2.39241"
                        z3="0.2987"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.55958"
                        y3="-2.56252"
                        z3="1.92612"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.03223"
                        y3="4.66351"
                        z3="0.82936"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.47865"
                        y3="0.90967"
                        z3="-1.6350"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.30509"
                        y3="-0.52698"
                        z3="1.10655"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.36687"
                        y3="0.86929"
                        z3="0.79758"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.1037"
                        y3="0.10909"
                        z3="-1.96481"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.24891"
                        y3="0.98117"
                        z3="-0.42047"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.4890"
                        y3="-1.80421"
                        z3="-0.7476"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.56375"
                        y3="-0.41588"
                        z3="-1.01299"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.37099"
                        y3="-1.30688"
                        z3="-0.43995"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.78738"
                        y3="-2.06991"
                        z3="-0.71852"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.34445"
                        y3="-2.01721"
                        z3="1.62417"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.39797"
                        y3="-0.60814"
                        z3="1.38136"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.9623"
                        y3="-1.14212"
                        z3="1.49054"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.54497"
                        y3="-0.38448"
                        z3="1.76402"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.29243"
                        y3="3.2437"
                        z3="-0.26831"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.99952"
                        y3="2.80152"
                        z3="1.45504"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.65832"
                        y3="-1.85883"
                        z3="-0.4444"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.5951"
                        y3="-3.2727"
                        z3="-0.20548"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.70414"
                        y3="-2.75911"
                        z3="1.09944"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.05072"
                        y3="-3.44062"
                        z3="1.48599"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.38181"
                        y3="-2.57931"
                        z3="3.01734"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.64649"
                        y3="-2.68656"
                        z3="1.75844"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.72915"
                        y3="4.64735"
                        z3="1.62746"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.42154"
                        y3="5.10069"
                        z3="-0.07603"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.86425"
                        y3="5.31429"
                        z3="1.15441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <formula concise="C14H24O2"/>
               <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/c1-4-7-9-11-13(15)12(10-8-5-2)14(11)16-6-3/h11H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,11,12,13,9,10,6,8,3,4,7,5,2,1/CRV:12.3,13.3,14.3,15.1/rA:40OO1CC3C3CC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s3s4;s4;s6;s8;s9;s10;s1;s11;s12;s13;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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-28677.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=000297702-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297702</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">0.000307 0.000073 0.081482 0.027325</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">-1.959082e-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">1105.7228294677</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="-0.627523"
                                 y3="2.429266"
                                 z3="0.151734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.034965"
                                 y3="-1.758873"
                                 z3="-1.793926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.914334"
                                 y3="0.458143"
                                 z3="-0.793769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.283718"
                                 y3="0.244543"
                                 z3="-0.853987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.384594"
                                 y3="1.210787"
                                 z3="-0.414726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.881322"
                                 y3="-0.005479"
                                 z3="0.314897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.155713"
                                 y3="-0.617709"
                                 z3="-1.283232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.776591"
                                 y3="0.104627"
                                 z3="-0.904921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.97534"
                                 y3="-0.950368"
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                                 y3="-1.469807"
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                           <atom elementType="C"
                                 id="a13"
                                 x3="0.55093"
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                                 id="a14"
                                 x3="5.035854"
                                 y3="-2.392405"
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.559579"
                                 y3="-2.562517"
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                                 id="a16"
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                                 y3="4.663512"
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                                 y3="-0.526983"
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.704144"
                                 y3="-2.759114"
                                 z3="1.099444">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.050721"
                                 y3="-3.440619"
                                 z3="1.485991">
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                           </atom>
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                                 id="a36"
                                 x3="-3.381813"
                                 y3="-2.579312"
                                 z3="3.017338">
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                           </atom>
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                                 id="a37"
                                 x3="-4.646492"
                                 y3="-2.686563"
                                 z3="1.75844">
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                           </atom>
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                                 id="a38"
                                 x3="-0.729151"
                                 y3="4.647353"
                                 z3="1.627464">
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                           </atom>
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                                 id="a39"
                                 x3="-0.421539"
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                                 z3="-0.076033">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.864248"
                                 y3="5.314292"
                                 z3="1.15441">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O2/c1-4-7-9-11-13(15)12(10-8-5-2)14(11)16-6-3/h11H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,11,12,13,9,10,6,8,3,4,7,5,2,1/CRV:12.3,13.3,14.3,15.1/rA:40OO1CC3C3CC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s3s4;s4;s6;s8;s9;s10;s1;s11;s12;s13;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.809071 8.590881 8.925809 2.624116 3.142796 9.182061 7.497388 2.547152 3.107535 7.100376 8.858981 7.305826 7.251318 1.785090 0.000000 8.240598 6.504571 6.072666 7.852902 7.424659 4.776190 6.678374 9.172860 3.536381 9.220456 2.204661 8.880967 7.940431 1.105570 9.302613 9.345528 6.228319 4.932964 4.939009 9.756759 9.821251 3.828908 3.812402 10.295005 8.711251 2.528615 2.532238 7.844872 9.572186 7.574155 7.292499 1.787754 1.787897 0.000000 6.489043 4.762448 6.009934 4.709375 5.688281 6.123455 4.900866 4.284901 6.744331 2.832607 7.282530 2.195818 7.661845 8.240214 1.106217 8.695557 7.012905 5.254173 6.956972 4.950884 4.819345 6.193164 7.690593 3.163106 2.609225 6.553126 7.969750 2.543180 3.108305 8.162148 7.441082 9.059573 7.832486 8.789854 0.000000 6.394033 5.918004 6.496734 5.230996 5.926823 6.452007 5.722806 4.791027 7.325461 3.534654 7.705855 2.204930 7.457046 8.847772 1.105726 8.300691 7.579009 5.461704 7.061692 5.668036 4.951081 7.017264 8.316542 3.814504 3.817000 6.891992 8.190666 2.532123 2.532725 8.157910 7.112679 9.707045 8.631249 9.287909 1.787875 0.000000 6.701143 5.894582 6.879370 5.169565 6.170556 7.203082 5.805086 4.287279 8.067926 2.834047 8.710884 2.198908 7.987230 9.796183 1.106745 8.762264 7.871831 6.364752 7.921776 4.904942 4.489226 7.614069 8.957954 2.610052 3.157833 8.020056 9.287862 3.108367 2.552048 8.634033 7.879629 10.570090 9.466126 10.371847 1.785865 1.787663 0.000000 2.666086 7.295720 5.110078 5.084278 4.012386 5.494201 6.043332 5.589396 6.966830 6.653407 7.728913 6.348872 2.174272 9.195602 7.751306 1.103152 5.430318 5.584195 4.954578 6.256096 4.897354 7.590794 7.144043 7.279428 7.406862 7.810933 7.346307 5.920932 5.767745 3.106600 2.534787 9.350017 9.717744 9.824553 8.415759 7.822599 8.315590 0.000000 2.689014 7.081960 4.883945 4.993065 3.904792 5.615062 5.850474 5.585154 6.941196 6.927751 7.937213 7.009144 2.176933 9.277391 8.519426 1.103068 4.858573 6.004201 5.142292 5.973064 5.008299 7.523291 6.869712 7.535747 7.578093 8.230301 7.611994 6.618214 6.574857 2.534371 3.106410 9.248527 9.762019 10.034053 9.072289 8.792869 9.047474 1.789424 0.000000 3.399134 7.715629 5.232599 5.860868 4.567335 5.480802 6.493924 6.681105 6.755794 7.852631 7.451322 7.645245 2.166257 8.804983 9.066968 1.105181 5.249667 5.858082 4.705665 7.250397 6.178529 7.545236 6.694761 8.590088 8.448001 7.753904 6.900288 7.056036 7.231107 2.548491 2.534307 8.774565 9.460706 9.413156 9.596114 9.154699 9.733796 1.790952 1.792447 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="-0.933365"
                                 y3="2.350323"
                                 z3="0.056028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.151439"
                                 y3="-1.763895"
                                 z3="-1.834378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.833562"
                                 y3="0.54619"
                                 z3="-0.826977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.327334"
                                 y3="0.103041"
                                 z3="-0.948756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.54763"
                                 y3="1.160741"
                                 z3="-0.492319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.810432"
                                 y3="0.192933"
                                 z3="0.313237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.103098"
                                 y3="-0.638719"
                                 z3="-1.337554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.795213"
                                 y3="-0.192867"
                                 z3="-1.041542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.013185"
                                 y3="-0.635288"
                                 z3="-0.199143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.183892"
                                 y3="-1.544992"
                                 z3="-0.377869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.985966"
                                 y3="-1.045205"
                                 z3="0.929577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.986257"
                                 y3="-1.559286"
                                 z3="1.154228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.139635"
                                 y3="3.299472"
                                 z3="0.482996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.196405"
                                 y3="-1.850272"
                                 z3="0.409388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.378551"
                                 y3="-2.910864"
                                 z3="1.789315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.531305"
                                 y3="4.645319"
                                 z3="0.732524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.372256"
                                 y3="1.049473"
                                 z3="-1.655541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.268684"
                                 y3="-0.381478"
                                 z3="1.092526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.18729"
                                 y3="1.116563"
                                 z3="0.80194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.089417"
                                 y3="-0.228882"
                                 z3="-2.110433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.370779"
                                 y3="0.63215"
                                 z3="-0.578747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.634158"
                                 y3="-1.538358"
                                 z3="-0.715223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.565196"
                                 y3="-0.046593"
                                 z3="-0.9618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.246319"
                                 y3="-1.760976"
                                 z3="-0.610286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.584016"
                                 y3="-2.35544"
                                 z3="-0.836198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.436479"
                                 y3="-1.646712"
                                 z3="1.682067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.343574"
                                 y3="-0.136424"
                                 z3="1.457265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.926389"
                                 y3="-1.33344"
                                 z3="1.387431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.587037"
                                 y3="-0.744275"
                                 z3="1.60834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.902476"
                                 y3="3.359047"
                                 z3="-0.315612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.606449"
                                 y3="2.898636"
                                 z3="1.402426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.781411"
                                 y3="-1.258729"
                                 z3="-0.320134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.865289"
                                 y3="-2.774833"
                                 z3="-0.099458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.875343"
                                 y3="-2.140251"
                                 z3="1.232335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.767812"
                                 y3="-3.733342"
                                 z3="1.371891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.232444"
                                 y3="-2.902583"
                                 z3="2.885315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.441074"
                                 y3="-3.14912"
                                 z3="1.591417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.310155"
                                 y3="4.554093"
                                 z3="1.508421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.001263"
                                 y3="5.027249"
                                 z3="-0.189445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.21807"
                                 y3="5.381599"
                                 z3="1.075675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O2/c1-4-7-9-11-13(15)12(10-8-5-2)14(11)16-6-3/h11H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,11,12,13,9,10,6,8,3,4,7,5,2,1/CRV:12.3,13.3,14.3,15.1/rA:40OO1CC3C3CC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s3s4;s4;s6;s8;s9;s10;s1;s11;s12;s13;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4343134 0.3044041 0.2139058</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= 9318 LenP2D= 29423.</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= 1.31D-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">-696.923502856935</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.064202729010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140699872074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.128782806826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064580077817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.472571481101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.656211325725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.308362949358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.835791468257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.355367405474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047004456116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357275529706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001908124233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357577261720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000301732014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357648588211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071326491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357651465995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002877784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357789151208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137685213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357788734040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000417168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357789322256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000588216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357789395700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357789420031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357789421091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357789421142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.357789421156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-697.357789421</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">6.937315555236e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.834252824453e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.337440650040e+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=240953546.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151270 IEndB=      151270 NGot=   402653184 MDV=   166264199</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264199 LenY=   166220494</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= 402652572 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=240813872.</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= 2.97D+02 1.27D+01.</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= 2.13D+02 3.96D+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= 3.75D-01 4.40D-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= 6.88D-05 7.20D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 5.41D-09 7.90D-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= 2.10D-13 4.20D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 1.66D-16 2.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 536 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 160.47 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">172.625 1.867 178.270 2.902 13.587 130.523</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">250.536 1.478 325.189 0.863 56.869 223.629</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">PT2427.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T12:40:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.81711 -18.73933 -9.97883 -9.97467 -9.97193 -9.91790 -9.90759 -9.90741 -9.89875 -9.89629 -9.88715 -9.88403 -9.88271 -9.88155 -9.87649 -9.87325 -0.99309 -0.93079 -0.79597 -0.72302 -0.71591 -0.70873 -0.67160 -0.65115 -0.60338 -0.58895 -0.56731 -0.53349 -0.53213 -0.51221 -0.50658 -0.44989 -0.44629 -0.43772 -0.42611 -0.41610 -0.39867 -0.38890 -0.37568 -0.37210 -0.37045 -0.36484 -0.36218 -0.35517 -0.34715 -0.34012 -0.33476 -0.33014 -0.31495 -0.31172 -0.30662 -0.30317 -0.29999 -0.29737 -0.28474 -0.28269 -0.27504 -0.27380 -0.27234 -0.26451 -0.19956 -0.18384</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.06125 0.01429 0.02950 0.06113 0.08289 0.08751 0.09303 0.09683 0.10484 0.10803 0.11343 0.11893 0.13509 0.13881 0.14217 0.14248 0.14944 0.15083 0.15914 0.16279 0.16521 0.16853 0.17172 0.17514 0.17707 0.18158 0.18475 0.18811 0.19323 0.19688 0.20572 0.20849 0.21125 0.21634 0.22046 0.22559 0.23580 0.24143 0.24508 0.24976 0.25601 0.25779 0.26834 0.27602 0.27855 0.28373 0.29181 0.29397 0.29863 0.30916 0.31228 0.31692 0.32580 0.32880 0.33533 0.34993 0.35831 0.36485 0.36854 0.38213 0.39429 0.40479 0.41342 0.42289 0.42417 0.43095 0.44388 0.45125 0.46006 0.48043 0.48739 0.49046 0.50177 0.51662 0.53218 0.55397 0.56559 0.56733 0.57533 0.60967 0.63520 0.66711 0.68426 0.70804 0.73908 0.78945 0.81319 0.82662 0.85132 0.86017 0.87241 0.88079 0.89632 0.91608 0.94077 0.94859 0.95849 0.96714 0.97689 0.98886 1.01280 1.03492 1.03940 1.04553 1.05661 1.05881 1.06658 1.07099 1.07592 1.08765 1.09732 1.11244 1.11634 1.12955 1.14100 1.16750 1.17240 1.19633 1.20325 1.21586 1.22953 1.25315 1.26825 1.30365 1.33479 1.39918 1.41331 1.49369 1.70618 1.74356 22.38129 22.47944 22.51924 22.52958 22.54959 22.60236 22.61352 22.62433 22.64262 22.66730 22.67009 22.68039 22.69172 22.77422 41.52095 41.56149</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">-0.200949 -0.200032 -0.324704 0.130879 0.136588 -0.392587 -0.018665 -0.529104 -0.358634 -0.349866 -0.356135 -0.354432 -0.223915 -0.696362 -0.689380 -0.675802 0.235664 0.209256 0.191283 0.222909 0.221892 0.246923 0.177514 0.191943 0.225516 0.199147 0.185384 0.208889 0.189276 0.218623 0.220787 0.208444 0.217938 0.214007 0.215665 0.212391 0.205711 0.236050 0.234305 0.213580</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">-0.200949 -0.200032 -0.089041 0.130879 0.136588 0.007953 -0.018665 -0.084302 0.065803 0.067593 0.028396 0.043733 0.215495 -0.055973 -0.055614 0.008133</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.70946325e-01 1.84270624e+00 8.88142848e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.72624744e+02 1.86677391e+00 1.78269784e+02 2.90223880e+00 1.35874764e+01 1.30523201e+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">-11.9911 -9.6995 -2.0247 0.0007 0.0008 0.0012 16.9783 24.3838 45.6112</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>
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               <property dictRef="cc:thermochemistry">
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                             units="nonsi:hartree">-696.988894</scalar>
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-697.060867</scalar>
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               </property>
               <property>
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      </module>
   </module>
</module>
